Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9948. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.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 2.84938 -0.97953 -0.0027 C 1.63235 -1.37006 0.5566 C 0.55293 -0.47251 0.5991 C 0.70164 0.8232 0.06858 C 1.92761 1.2025 -0.49879 C 2.99838 0.30813 -0.53075 H 3.6829 -1.67984 -0.03397 H 1.51698 -2.37628 0.95515 C -0.75713 -0.88756 1.16281 C -0.41795 1.82171 0.10773 H 2.04545 2.19962 -0.92184 H 3.94641 0.60927 -0.97251 S -2.0729 -0.35971 -0.00438 O -1.74363 1.27929 0.0261 O -1.77515 -0.97598 -1.29253 H -0.4117 2.38604 1.0651 H -0.36974 2.53684 -0.74072 H -0.94483 -0.41021 2.14261 H -0.82224 -1.97685 1.32978 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) 1.3997 estimate D2E/DX2 ! ! R3 R(1,7) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4045 estimate D2E/DX2 ! ! R5 R(2,8) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.408 estimate D2E/DX2 ! ! R7 R(3,9) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4031 estimate D2E/DX2 ! ! R9 R(4,10) 1.5007 estimate D2E/DX2 ! ! R10 R(5,6) 1.3955 estimate D2E/DX2 ! ! R11 R(5,11) 1.0895 estimate D2E/DX2 ! ! R12 R(6,12) 1.0884 estimate D2E/DX2 ! ! R13 R(9,13) 1.8364 estimate D2E/DX2 ! ! R14 R(9,18) 1.1059 estimate D2E/DX2 ! ! R15 R(9,19) 1.1039 estimate D2E/DX2 ! ! R16 R(10,14) 1.4347 estimate D2E/DX2 ! ! R17 R(10,16) 1.1113 estimate D2E/DX2 ! ! R18 R(10,17) 1.1107 estimate D2E/DX2 ! ! R19 R(13,14) 1.672 estimate D2E/DX2 ! ! R20 R(13,15) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1068 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9422 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.95 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2433 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8704 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.8849 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.7042 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.7148 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.5578 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5653 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.5796 estimate D2E/DX2 ! ! A12 A(5,4,10) 118.8513 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.426 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9271 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.6464 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9522 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.0258 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.0206 estimate D2E/DX2 ! ! A19 A(3,9,13) 108.0843 estimate D2E/DX2 ! ! A20 A(3,9,18) 111.4265 estimate D2E/DX2 ! ! A21 A(3,9,19) 112.6526 estimate D2E/DX2 ! ! A22 A(13,9,18) 108.5079 estimate D2E/DX2 ! ! A23 A(13,9,19) 109.7251 estimate D2E/DX2 ! ! A24 A(18,9,19) 106.3724 estimate D2E/DX2 ! ! A25 A(4,10,14) 115.8697 estimate D2E/DX2 ! ! A26 A(4,10,16) 110.8639 estimate D2E/DX2 ! ! A27 A(4,10,17) 112.0924 estimate D2E/DX2 ! ! A28 A(14,10,16) 104.2526 estimate D2E/DX2 ! ! A29 A(14,10,17) 103.8909 estimate D2E/DX2 ! ! A30 A(16,10,17) 109.3221 estimate D2E/DX2 ! ! A31 A(9,13,14) 97.4164 estimate D2E/DX2 ! ! A32 A(9,13,15) 107.0733 estimate D2E/DX2 ! ! A33 A(14,13,15) 112.9569 estimate D2E/DX2 ! ! A34 A(10,14,13) 123.6153 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3171 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.2558 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9412 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.3683 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0531 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.6081 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.5709 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0159 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.299 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 178.5389 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.2738 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -1.0339 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0863 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.1988 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -178.174 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 2.5408 estimate D2E/DX2 ! ! D17 D(2,3,9,13) -132.9261 estimate D2E/DX2 ! ! D18 D(2,3,9,18) 107.9388 estimate D2E/DX2 ! ! D19 D(2,3,9,19) -11.5264 estimate D2E/DX2 ! ! D20 D(4,3,9,13) 45.3163 estimate D2E/DX2 ! ! D21 D(4,3,9,18) -73.8188 estimate D2E/DX2 ! ! D22 D(4,3,9,19) 166.716 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.457 estimate D2E/DX2 ! ! D24 D(3,4,5,11) 179.2646 estimate D2E/DX2 ! ! D25 D(10,4,5,6) 178.8478 estimate D2E/DX2 ! ! D26 D(10,4,5,11) -1.4306 estimate D2E/DX2 ! ! D27 D(3,4,10,14) -31.6432 estimate D2E/DX2 ! ! D28 D(3,4,10,16) 86.8883 estimate D2E/DX2 ! ! D29 D(3,4,10,17) -150.6415 estimate D2E/DX2 ! ! D30 D(5,4,10,14) 149.0667 estimate D2E/DX2 ! ! D31 D(5,4,10,16) -92.4019 estimate D2E/DX2 ! ! D32 D(5,4,10,17) 30.0684 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4419 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9969 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.2805 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.2745 estimate D2E/DX2 ! ! D37 D(3,9,13,14) -59.3363 estimate D2E/DX2 ! ! D38 D(3,9,13,15) 57.4999 estimate D2E/DX2 ! ! D39 D(18,9,13,14) 61.6319 estimate D2E/DX2 ! ! D40 D(18,9,13,15) 178.4681 estimate D2E/DX2 ! ! D41 D(19,9,13,14) 177.4685 estimate D2E/DX2 ! ! D42 D(19,9,13,15) -65.6954 estimate D2E/DX2 ! ! D43 D(4,10,14,13) 4.1638 estimate D2E/DX2 ! ! D44 D(16,10,14,13) -117.9473 estimate D2E/DX2 ! ! D45 D(17,10,14,13) 127.5655 estimate D2E/DX2 ! ! D46 D(9,13,14,10) 36.8262 estimate D2E/DX2 ! ! D47 D(15,13,14,10) -75.3017 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.849382 -0.979532 -0.002704 2 6 0 1.632354 -1.370061 0.556600 3 6 0 0.552926 -0.472505 0.599102 4 6 0 0.701641 0.823200 0.068577 5 6 0 1.927612 1.202502 -0.498792 6 6 0 2.998382 0.308130 -0.530751 7 1 0 3.682902 -1.679837 -0.033972 8 1 0 1.516982 -2.376283 0.955147 9 6 0 -0.757128 -0.887557 1.162806 10 6 0 -0.417949 1.821712 0.107727 11 1 0 2.045451 2.199618 -0.921835 12 1 0 3.946407 0.609270 -0.972508 13 16 0 -2.072899 -0.359710 -0.004379 14 8 0 -1.743629 1.279291 0.026096 15 8 0 -1.775152 -0.975984 -1.292528 16 1 0 -0.411699 2.386039 1.065096 17 1 0 -0.369741 2.536838 -0.740720 18 1 0 -0.944828 -0.410214 2.142612 19 1 0 -0.822236 -1.976849 1.329779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395167 0.000000 3 C 2.427541 1.404485 0.000000 4 C 2.804945 2.432034 1.407986 0.000000 5 C 2.420131 2.796267 2.429152 1.403133 0.000000 6 C 1.399681 2.421712 2.804677 2.428891 1.395518 7 H 1.089110 2.156266 3.413969 3.894050 3.406608 8 H 2.154920 1.088409 2.163456 3.418695 3.884618 9 C 3.791278 2.511955 1.485352 2.500407 3.786434 10 C 4.305185 3.820032 2.539189 1.500680 2.500588 11 H 3.405599 3.885747 3.417766 2.163624 1.089537 12 H 2.160619 3.407457 3.893059 3.414400 2.156818 13 S 4.961152 3.881289 2.696640 3.017063 4.323082 14 O 5.118482 4.324091 2.944705 2.487804 3.709368 15 O 4.801039 3.896879 3.041661 3.350250 4.368785 16 H 4.806445 4.306392 3.052692 2.162185 3.052684 17 H 4.824135 4.577694 3.420904 2.177011 2.667735 18 H 4.395740 3.174682 2.151644 2.921265 4.222414 19 H 4.031244 2.644052 2.165181 3.428280 4.584060 6 7 8 9 10 6 C 0.000000 7 H 2.160410 0.000000 8 H 3.407127 2.480847 0.000000 9 C 4.289715 4.666246 2.725987 0.000000 10 C 3.790765 5.394247 4.699494 2.927178 0.000000 11 H 2.153776 4.303454 4.974054 4.661633 2.696507 12 H 1.088387 2.488030 4.304821 5.378039 4.656665 13 S 5.142078 5.905324 4.227825 1.836354 2.740443 14 O 4.872361 6.181204 4.985774 2.638281 1.434682 15 O 5.001588 5.645328 4.225048 2.659484 3.410252 16 H 4.300359 5.874100 5.139223 3.293220 1.111332 17 H 4.044191 5.890989 5.529416 3.936999 1.110672 18 H 4.817862 5.269283 3.366899 1.105942 3.065918 19 H 4.824917 4.716386 2.402465 1.103937 4.010726 11 12 13 14 15 11 H 0.000000 12 H 2.478993 0.000000 13 S 4.934845 6.173187 0.000000 14 O 4.012817 5.815724 1.672026 0.000000 15 O 4.981854 5.945728 1.458689 2.612667 0.000000 16 H 3.165475 5.128531 3.382676 2.019517 4.326730 17 H 2.445337 4.732692 3.439903 2.014199 3.823557 18 H 5.014362 5.887911 2.425833 2.823500 3.579067 19 H 5.544030 5.893089 2.441162 3.626431 2.964165 16 17 18 19 16 H 0.000000 17 H 1.812587 0.000000 18 H 3.043731 4.162865 0.000000 19 H 4.390147 4.986491 1.769201 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821118 -0.914931 0.155894 2 6 0 -1.607241 -1.421028 -0.309788 3 6 0 -0.508964 -0.565626 -0.495939 4 6 0 -0.635646 0.806006 -0.204391 5 6 0 -1.858775 1.302649 0.271093 6 6 0 -2.948230 0.448354 0.446418 7 1 0 -3.669329 -1.582844 0.299385 8 1 0 -1.509107 -2.483835 -0.522963 9 6 0 0.797445 -1.098388 -0.960410 10 6 0 0.504857 1.760592 -0.404536 11 1 0 -1.959798 2.360870 0.509952 12 1 0 -3.893922 0.840641 0.815692 13 16 0 2.112787 -0.397511 0.112364 14 8 0 1.818094 1.216227 -0.211175 15 8 0 1.790010 -0.770738 1.485059 16 1 0 0.519488 2.146883 -1.446469 17 1 0 0.463517 2.615169 0.303687 18 1 0 1.004372 -0.805320 -2.006545 19 1 0 0.841393 -2.201075 -0.931661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697457 0.7890937 0.6601407 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5469720046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771932420014E-01 A.U. after 22 cycles NFock= 21 Conv=0.47D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16058 -1.10338 -1.06661 -0.99928 -0.98186 Alpha occ. eigenvalues -- -0.92014 -0.86494 -0.80809 -0.78443 -0.70473 Alpha occ. eigenvalues -- -0.64913 -0.61401 -0.60581 -0.57991 -0.56685 Alpha occ. eigenvalues -- -0.54735 -0.52825 -0.52620 -0.51493 -0.49035 Alpha occ. eigenvalues -- -0.47703 -0.46806 -0.44764 -0.43997 -0.40667 Alpha occ. eigenvalues -- -0.39822 -0.35929 -0.35168 -0.32342 Alpha virt. eigenvalues -- 0.00056 0.00459 0.01191 0.03011 0.05316 Alpha virt. eigenvalues -- 0.09010 0.11526 0.12391 0.13860 0.16081 Alpha virt. eigenvalues -- 0.16981 0.17444 0.17880 0.18100 0.18816 Alpha virt. eigenvalues -- 0.19307 0.20036 0.20225 0.20960 0.21107 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22262 0.22381 0.22717 Alpha virt. eigenvalues -- 0.23762 0.24183 0.27446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110911 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194243 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899534 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111666 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124719 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164660 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.854440 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846167 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.609022 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.010890 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852890 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850071 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 4.777403 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.585827 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.674946 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861161 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853436 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807232 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.810781 Mulliken charges: 1 1 C -0.110911 2 C -0.194243 3 C 0.100466 4 C -0.111666 5 C -0.124719 6 C -0.164660 7 H 0.145560 8 H 0.153833 9 C -0.609022 10 C -0.010890 11 H 0.147110 12 H 0.149929 13 S 1.222597 14 O -0.585827 15 O -0.674946 16 H 0.138839 17 H 0.146564 18 H 0.192768 19 H 0.189219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034648 2 C -0.040410 3 C 0.100466 4 C -0.111666 5 C 0.022391 6 C -0.014731 9 C -0.227034 10 C 0.274513 13 S 1.222597 14 O -0.585827 15 O -0.674946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6072 Y= 0.1749 Z= -3.7900 Tot= 3.8423 N-N= 3.445469720046D+02 E-N=-6.174163844395D+02 KE=-3.445434951371D+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 0.000059092 0.000032910 0.000106191 2 6 0.000044158 0.000030761 0.000031612 3 6 0.000026540 -0.000045371 -0.000051609 4 6 -0.000028316 0.000009756 -0.000071613 5 6 0.000034813 -0.000042188 -0.000018286 6 6 0.000031784 0.000038257 0.000071585 7 1 -0.000005914 0.000015503 0.000016158 8 1 0.000003006 0.000006120 0.000004290 9 6 0.000018071 -0.000082781 -0.000074367 10 6 -0.000163168 0.000041193 -0.000183988 11 1 0.000002711 -0.000005947 -0.000002850 12 1 -0.000003035 0.000005076 0.000012792 13 16 -0.000075514 -0.000027853 0.000047710 14 8 0.000267336 0.000138974 0.000263559 15 8 -0.000132920 0.000200344 0.000000296 16 1 -0.000023410 -0.000108668 -0.000257871 17 1 -0.000063249 -0.000193859 0.000148202 18 1 0.000006568 -0.000024364 -0.000021928 19 1 0.000001447 0.000012137 -0.000019882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267336 RMS 0.000092596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285895 RMS 0.000102466 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01082 0.01133 0.01490 0.01607 0.01667 Eigenvalues --- 0.02078 0.02085 0.02095 0.02118 0.02119 Eigenvalues --- 0.02133 0.04498 0.05785 0.06618 0.07165 Eigenvalues --- 0.08016 0.09302 0.10228 0.12339 0.12446 Eigenvalues --- 0.15150 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21000 0.21803 0.22000 0.22651 0.23132 Eigenvalues --- 0.24044 0.24653 0.31304 0.32459 0.32529 Eigenvalues --- 0.33033 0.33110 0.33251 0.34866 0.34916 Eigenvalues --- 0.34997 0.35000 0.37443 0.39537 0.40410 Eigenvalues --- 0.41485 0.44351 0.45271 0.45801 0.46243 Eigenvalues --- 0.92162 RFO step: Lambda=-2.39748016D-05 EMin= 1.08218820D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00734132 RMS(Int)= 0.00002693 Iteration 2 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63648 0.00001 0.00000 -0.00003 -0.00003 2.63646 R2 2.64501 -0.00001 0.00000 -0.00012 -0.00012 2.64489 R3 2.05812 -0.00001 0.00000 -0.00004 -0.00004 2.05808 R4 2.65409 0.00002 0.00000 0.00011 0.00011 2.65420 R5 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R6 2.66071 -0.00003 0.00000 0.00022 0.00022 2.66092 R7 2.80691 0.00008 0.00000 0.00042 0.00042 2.80733 R8 2.65154 0.00003 0.00000 0.00012 0.00012 2.65166 R9 2.83587 0.00000 0.00000 0.00002 0.00002 2.83589 R10 2.63715 -0.00001 0.00000 -0.00009 -0.00009 2.63706 R11 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R12 2.05675 -0.00001 0.00000 -0.00002 -0.00002 2.05673 R13 3.47021 0.00011 0.00000 0.00053 0.00053 3.47074 R14 2.08993 -0.00003 0.00000 -0.00009 -0.00009 2.08983 R15 2.08614 -0.00002 0.00000 -0.00005 -0.00005 2.08609 R16 2.71116 -0.00029 0.00000 -0.00089 -0.00089 2.71026 R17 2.10011 -0.00028 0.00000 -0.00085 -0.00085 2.09926 R18 2.09887 -0.00024 0.00000 -0.00074 -0.00074 2.09813 R19 3.15967 -0.00006 0.00000 -0.00035 -0.00035 3.15932 R20 2.75652 -0.00011 0.00000 -0.00012 -0.00012 2.75640 A1 2.09626 0.00000 0.00000 -0.00009 -0.00009 2.09617 A2 2.09339 0.00000 0.00000 0.00005 0.00005 2.09343 A3 2.09352 0.00000 0.00000 0.00004 0.00004 2.09357 A4 2.09864 0.00001 0.00000 0.00033 0.00033 2.09897 A5 2.09213 -0.00001 0.00000 -0.00015 -0.00016 2.09198 A6 2.09239 0.00000 0.00000 -0.00015 -0.00015 2.09223 A7 2.08923 -0.00001 0.00000 -0.00028 -0.00028 2.08896 A8 2.10687 0.00010 0.00000 -0.00066 -0.00066 2.10621 A9 2.08668 -0.00008 0.00000 0.00107 0.00106 2.08774 A10 2.08681 0.00000 0.00000 -0.00016 -0.00016 2.08665 A11 2.12196 -0.00008 0.00000 0.00076 0.00075 2.12271 A12 2.07435 0.00008 0.00000 -0.00066 -0.00065 2.07369 A13 2.10183 0.00001 0.00000 0.00030 0.00030 2.10213 A14 2.09312 0.00000 0.00000 -0.00011 -0.00011 2.09301 A15 2.08822 -0.00001 0.00000 -0.00017 -0.00017 2.08805 A16 2.09356 -0.00001 0.00000 -0.00012 -0.00012 2.09344 A17 2.09484 0.00001 0.00000 0.00008 0.00008 2.09493 A18 2.09475 0.00000 0.00000 0.00004 0.00004 2.09480 A19 1.88643 0.00024 0.00000 0.00316 0.00315 1.88958 A20 1.94476 -0.00009 0.00000 -0.00121 -0.00121 1.94355 A21 1.96616 -0.00005 0.00000 -0.00014 -0.00014 1.96602 A22 1.89382 -0.00019 0.00000 -0.00174 -0.00174 1.89208 A23 1.91506 0.00004 0.00000 0.00034 0.00035 1.91541 A24 1.85655 0.00003 0.00000 -0.00056 -0.00056 1.85599 A25 2.02231 0.00025 0.00000 0.00195 0.00194 2.02425 A26 1.93494 -0.00010 0.00000 -0.00092 -0.00092 1.93402 A27 1.95638 0.00004 0.00000 0.00050 0.00050 1.95688 A28 1.81955 -0.00018 0.00000 -0.00144 -0.00143 1.81812 A29 1.81324 -0.00004 0.00000 -0.00001 -0.00001 1.81323 A30 1.90803 0.00002 0.00000 -0.00021 -0.00021 1.90782 A31 1.70024 -0.00011 0.00000 0.00065 0.00064 1.70088 A32 1.86878 0.00028 0.00000 0.00186 0.00186 1.87064 A33 1.97147 -0.00016 0.00000 -0.00111 -0.00111 1.97036 A34 2.15749 0.00003 0.00000 0.00062 0.00061 2.15810 D1 -0.00554 -0.00007 0.00000 -0.00259 -0.00259 -0.00813 D2 3.12860 0.00000 0.00000 0.00081 0.00081 3.12941 D3 -3.14057 -0.00005 0.00000 -0.00223 -0.00223 3.14039 D4 -0.00643 0.00002 0.00000 0.00116 0.00116 -0.00526 D5 -0.00093 0.00002 0.00000 0.00080 0.00080 -0.00012 D6 -3.13475 0.00002 0.00000 0.00031 0.00031 -3.13444 D7 3.13410 0.00000 0.00000 0.00045 0.00045 3.13455 D8 0.00028 0.00000 0.00000 -0.00004 -0.00004 0.00023 D9 0.00522 0.00005 0.00000 0.00152 0.00152 0.00674 D10 3.11609 0.00009 0.00000 0.00677 0.00677 3.12286 D11 -3.12892 -0.00002 0.00000 -0.00188 -0.00188 -3.13079 D12 -0.01805 0.00002 0.00000 0.00337 0.00337 -0.01468 D13 0.00151 0.00003 0.00000 0.00131 0.00131 0.00282 D14 -3.12761 0.00008 0.00000 0.00643 0.00644 -3.12117 D15 -3.10972 -0.00002 0.00000 -0.00385 -0.00385 -3.11357 D16 0.04434 0.00004 0.00000 0.00128 0.00128 0.04562 D17 -2.32000 -0.00025 0.00000 -0.01232 -0.01232 -2.33232 D18 1.88389 -0.00012 0.00000 -0.01146 -0.01146 1.87243 D19 -0.20117 -0.00006 0.00000 -0.00980 -0.00980 -0.21097 D20 0.79092 -0.00021 0.00000 -0.00711 -0.00711 0.78381 D21 -1.28838 -0.00008 0.00000 -0.00624 -0.00624 -1.29462 D22 2.90974 -0.00002 0.00000 -0.00458 -0.00458 2.90516 D23 -0.00798 -0.00008 0.00000 -0.00310 -0.00310 -0.01108 D24 3.12876 0.00000 0.00000 0.00073 0.00073 3.12949 D25 3.12148 -0.00014 0.00000 -0.00807 -0.00807 3.11341 D26 -0.02497 -0.00006 0.00000 -0.00424 -0.00424 -0.02921 D27 -0.55228 0.00018 0.00000 0.00720 0.00720 -0.54507 D28 1.51649 0.00003 0.00000 0.00598 0.00598 1.52246 D29 -2.62919 0.00001 0.00000 0.00539 0.00539 -2.62380 D30 2.60170 0.00023 0.00000 0.01229 0.01229 2.61399 D31 -1.61272 0.00009 0.00000 0.01106 0.01106 -1.60165 D32 0.52479 0.00007 0.00000 0.01048 0.01048 0.53527 D33 0.00771 0.00006 0.00000 0.00205 0.00205 0.00977 D34 3.14154 0.00006 0.00000 0.00254 0.00254 -3.13910 D35 -3.12904 -0.00002 0.00000 -0.00177 -0.00177 -3.13080 D36 0.00479 -0.00002 0.00000 -0.00128 -0.00128 0.00351 D37 -1.03561 0.00015 0.00000 0.00529 0.00529 -1.03032 D38 1.00356 0.00002 0.00000 0.00490 0.00491 1.00847 D39 1.07568 0.00008 0.00000 0.00467 0.00467 1.08035 D40 3.11486 -0.00006 0.00000 0.00428 0.00428 3.11914 D41 3.09741 0.00003 0.00000 0.00321 0.00321 3.10062 D42 -1.14660 -0.00011 0.00000 0.00283 0.00282 -1.14378 D43 0.07267 -0.00021 0.00000 -0.00867 -0.00868 0.06400 D44 -2.05857 -0.00010 0.00000 -0.00764 -0.00763 -2.06620 D45 2.22644 -0.00003 0.00000 -0.00684 -0.00684 2.21959 D46 0.64274 0.00001 0.00000 0.00249 0.00248 0.64522 D47 -1.31426 -0.00020 0.00000 0.00040 0.00040 -1.31386 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.039913 0.001800 NO RMS Displacement 0.007340 0.001200 NO Predicted change in Energy=-1.202758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852700 -0.977652 0.001823 2 6 0 1.633770 -1.370484 0.555308 3 6 0 0.552415 -0.474970 0.593640 4 6 0 0.700848 0.820812 0.062919 5 6 0 1.927849 1.201180 -0.501658 6 6 0 3.000973 0.309506 -0.527483 7 1 0 3.688126 -1.675862 -0.024205 8 1 0 1.519332 -2.376142 0.955526 9 6 0 -0.756687 -0.891187 1.159286 10 6 0 -0.417269 1.820895 0.104318 11 1 0 2.045753 2.198492 -0.924205 12 1 0 3.950357 0.612505 -0.965005 13 16 0 -2.079680 -0.355240 0.003572 14 8 0 -1.744738 1.282406 0.034959 15 8 0 -1.796273 -0.967697 -1.289550 16 1 0 -0.403700 2.388798 1.058968 17 1 0 -0.373473 2.532470 -0.746836 18 1 0 -0.939204 -0.418639 2.142334 19 1 0 -0.822321 -1.981121 1.321642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395153 0.000000 3 C 2.427807 1.404544 0.000000 4 C 2.805115 2.431989 1.408101 0.000000 5 C 2.419949 2.795911 2.429193 1.403196 0.000000 6 C 1.399617 2.421579 2.804952 2.429111 1.395472 7 H 1.089087 2.156263 3.414170 3.894201 3.406451 8 H 2.154807 1.088402 2.163411 3.418652 3.884264 9 C 3.791420 2.511732 1.485577 2.501473 3.787277 10 C 4.305238 3.820348 2.539827 1.500689 2.500167 11 H 3.405376 3.885393 3.417793 2.163605 1.089531 12 H 2.160604 3.407370 3.893326 3.414576 2.156796 13 S 4.971496 3.889067 2.700081 3.019595 4.328740 14 O 5.123026 4.326997 2.945743 2.488923 3.712472 15 O 4.825007 3.915473 3.050494 3.356121 4.381083 16 H 4.801530 4.305481 3.054809 2.161185 3.046656 17 H 4.825934 4.577953 3.420357 2.177072 2.669931 18 H 4.390082 3.169362 2.150943 2.924034 4.223092 19 H 4.031705 2.644339 2.165266 3.428594 4.584201 6 7 8 9 10 6 C 0.000000 7 H 2.160360 0.000000 8 H 3.406946 2.480712 0.000000 9 C 4.290322 4.666125 2.725229 0.000000 10 C 3.790494 5.394265 4.700011 2.929770 0.000000 11 H 2.153625 4.303255 4.973709 4.662695 2.695722 12 H 1.088377 2.488070 4.304687 5.378658 4.656160 13 S 5.151402 5.917127 4.235935 1.836634 2.740315 14 O 4.876950 6.186344 4.988644 2.639103 1.434208 15 O 5.022505 5.672850 4.244682 2.661464 3.408924 16 H 4.293260 5.868370 5.139398 3.300449 1.110880 17 H 4.046797 5.893118 5.529487 3.937206 1.110280 18 H 4.814884 5.261814 3.359276 1.105892 3.072693 19 H 4.825330 4.716844 2.402795 1.103913 4.012639 11 12 13 14 15 11 H 0.000000 12 H 2.478818 0.000000 13 S 4.939789 6.183528 0.000000 14 O 4.015847 5.820893 1.671842 0.000000 15 O 4.991933 5.968762 1.458625 2.611501 0.000000 16 H 3.157375 5.119522 3.384156 2.017692 4.326760 17 H 2.448603 4.735966 3.437023 2.013512 3.817076 18 H 5.016274 5.884439 2.424667 2.825504 3.579645 19 H 5.544262 5.893565 2.441669 3.627260 2.965457 16 17 18 19 16 H 0.000000 17 H 1.811763 0.000000 18 H 3.056493 4.168502 0.000000 19 H 4.397776 4.985236 1.768770 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827070 -0.913849 0.154671 2 6 0 -1.611417 -1.422606 -0.303375 3 6 0 -0.511127 -0.569167 -0.487087 4 6 0 -0.637340 0.803339 -0.198911 5 6 0 -1.861431 1.301977 0.272172 6 6 0 -2.953290 0.449918 0.443001 7 1 0 -3.677224 -1.580091 0.294212 8 1 0 -1.514337 -2.485702 -0.515554 9 6 0 0.794297 -1.104818 -0.951719 10 6 0 0.501933 1.758386 -0.403873 11 1 0 -1.962367 2.360933 0.507765 12 1 0 -3.900247 0.844408 0.806616 13 16 0 2.117110 -0.395623 0.106786 14 8 0 1.817041 1.215937 -0.221681 15 8 0 1.808452 -0.760882 1.484793 16 1 0 0.509502 2.146131 -1.444858 17 1 0 0.464948 2.611702 0.305497 18 1 0 0.996166 -0.819681 -2.000977 19 1 0 0.838526 -2.207249 -0.915457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9746788 0.7863878 0.6579797 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4379480132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001506 -0.000798 -0.000283 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772112324724E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000134 -0.000043669 -0.000034960 2 6 0.000028855 0.000077655 0.000184444 3 6 -0.000069982 0.000053228 -0.000003628 4 6 -0.000047225 -0.000170819 0.000096874 5 6 0.000024805 0.000086292 0.000177825 6 6 0.000008584 0.000006046 -0.000021482 7 1 0.000001538 0.000007023 0.000021791 8 1 -0.000021169 -0.000028717 -0.000056353 9 6 0.000013208 0.000082868 -0.000330458 10 6 -0.000117015 -0.000042308 -0.000295313 11 1 -0.000028964 -0.000018821 -0.000081291 12 1 -0.000002149 0.000003285 -0.000002911 13 16 0.000031702 -0.000141121 0.000075606 14 8 0.000100126 -0.000017817 0.000298177 15 8 0.000002532 0.000136555 0.000067592 16 1 0.000043154 0.000084079 0.000004608 17 1 0.000036246 -0.000084756 -0.000055566 18 1 0.000007310 0.000011365 0.000065252 19 1 -0.000011688 -0.000000370 -0.000110203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330458 RMS 0.000098311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191316 RMS 0.000060238 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.80D-05 DEPred=-1.20D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 5.0454D-01 1.1871D-01 Trust test= 1.50D+00 RLast= 3.96D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00394 0.01139 0.01485 0.01646 0.01712 Eigenvalues --- 0.02058 0.02084 0.02118 0.02119 0.02131 Eigenvalues --- 0.02526 0.04532 0.05847 0.06598 0.07172 Eigenvalues --- 0.07742 0.09330 0.10247 0.12376 0.12486 Eigenvalues --- 0.15044 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21047 0.21708 0.22000 0.22646 0.23587 Eigenvalues --- 0.24411 0.24763 0.31307 0.32500 0.32670 Eigenvalues --- 0.33041 0.33250 0.34594 0.34879 0.34919 Eigenvalues --- 0.34999 0.35007 0.37571 0.39497 0.40663 Eigenvalues --- 0.41484 0.44350 0.45283 0.45804 0.46245 Eigenvalues --- 0.92113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.58679570D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.00667 -1.00667 Iteration 1 RMS(Cart)= 0.01367728 RMS(Int)= 0.00010571 Iteration 2 RMS(Cart)= 0.00012556 RMS(Int)= 0.00002297 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63646 0.00001 -0.00003 -0.00003 -0.00006 2.63640 R2 2.64489 0.00003 -0.00012 -0.00001 -0.00013 2.64476 R3 2.05808 0.00000 -0.00004 -0.00002 -0.00006 2.05802 R4 2.65420 -0.00002 0.00011 -0.00003 0.00008 2.65429 R5 2.05678 0.00001 -0.00001 0.00005 0.00004 2.05682 R6 2.66092 -0.00016 0.00022 -0.00031 -0.00011 2.66082 R7 2.80733 -0.00016 0.00043 -0.00072 -0.00029 2.80704 R8 2.65166 -0.00002 0.00012 -0.00002 0.00009 2.65175 R9 2.83589 -0.00003 0.00002 -0.00006 -0.00006 2.83584 R10 2.63706 0.00001 -0.00009 0.00000 -0.00008 2.63698 R11 2.05892 0.00001 -0.00001 0.00007 0.00005 2.05897 R12 2.05673 0.00000 -0.00002 0.00000 -0.00001 2.05672 R13 3.47074 -0.00019 0.00053 -0.00179 -0.00124 3.46949 R14 2.08983 0.00006 -0.00009 0.00039 0.00029 2.09013 R15 2.08609 -0.00002 -0.00005 -0.00008 -0.00013 2.08596 R16 2.71026 -0.00007 -0.00090 -0.00047 -0.00137 2.70889 R17 2.09926 0.00005 -0.00086 0.00042 -0.00044 2.09881 R18 2.09813 -0.00001 -0.00075 0.00004 -0.00070 2.09742 R19 3.15932 -0.00003 -0.00035 -0.00044 -0.00078 3.15855 R20 2.75640 -0.00012 -0.00012 -0.00024 -0.00036 2.75604 A1 2.09617 -0.00002 -0.00009 -0.00021 -0.00030 2.09587 A2 2.09343 0.00001 0.00005 0.00005 0.00010 2.09353 A3 2.09357 0.00002 0.00004 0.00015 0.00020 2.09376 A4 2.09897 -0.00001 0.00033 0.00034 0.00066 2.09962 A5 2.09198 0.00000 -0.00016 -0.00017 -0.00033 2.09165 A6 2.09223 0.00000 -0.00015 -0.00018 -0.00033 2.09190 A7 2.08896 0.00003 -0.00028 -0.00015 -0.00042 2.08854 A8 2.10621 0.00000 -0.00066 -0.00153 -0.00215 2.10406 A9 2.08774 -0.00003 0.00107 0.00168 0.00268 2.09042 A10 2.08665 0.00002 -0.00016 -0.00009 -0.00024 2.08641 A11 2.12271 0.00002 0.00075 0.00186 0.00253 2.12524 A12 2.07369 -0.00005 -0.00066 -0.00176 -0.00237 2.07133 A13 2.10213 -0.00001 0.00030 0.00028 0.00056 2.10269 A14 2.09301 0.00000 -0.00012 -0.00019 -0.00031 2.09270 A15 2.08805 0.00001 -0.00017 -0.00009 -0.00026 2.08780 A16 2.09344 -0.00002 -0.00013 -0.00017 -0.00029 2.09315 A17 2.09493 0.00001 0.00008 0.00013 0.00022 2.09515 A18 2.09480 0.00000 0.00004 0.00003 0.00007 2.09487 A19 1.88958 0.00016 0.00318 0.00359 0.00672 1.89630 A20 1.94355 -0.00005 -0.00122 -0.00053 -0.00174 1.94181 A21 1.96602 -0.00005 -0.00014 -0.00125 -0.00138 1.96465 A22 1.89208 -0.00008 -0.00175 -0.00064 -0.00239 1.88968 A23 1.91541 -0.00004 0.00035 -0.00151 -0.00114 1.91427 A24 1.85599 0.00005 -0.00057 0.00023 -0.00034 1.85564 A25 2.02425 0.00004 0.00195 0.00151 0.00336 2.02761 A26 1.93402 -0.00006 -0.00093 -0.00103 -0.00194 1.93209 A27 1.95688 -0.00003 0.00050 -0.00089 -0.00036 1.95652 A28 1.81812 -0.00003 -0.00144 -0.00006 -0.00147 1.81664 A29 1.81323 0.00007 -0.00001 0.00062 0.00064 1.81388 A30 1.90782 0.00002 -0.00021 -0.00004 -0.00026 1.90756 A31 1.70088 -0.00003 0.00064 0.00039 0.00097 1.70184 A32 1.87064 0.00005 0.00187 0.00042 0.00230 1.87294 A33 1.97036 -0.00011 -0.00112 -0.00193 -0.00304 1.96732 A34 2.15810 -0.00001 0.00061 0.00050 0.00101 2.15911 D1 -0.00813 0.00000 -0.00261 0.00107 -0.00154 -0.00967 D2 3.12941 -0.00004 0.00081 -0.00329 -0.00248 3.12693 D3 3.14039 0.00001 -0.00225 0.00112 -0.00113 3.13925 D4 -0.00526 -0.00004 0.00117 -0.00324 -0.00207 -0.00734 D5 -0.00012 0.00001 0.00081 0.00049 0.00130 0.00118 D6 -3.13444 0.00002 0.00032 0.00099 0.00131 -3.13313 D7 3.13455 0.00000 0.00045 0.00045 0.00090 3.13545 D8 0.00023 0.00001 -0.00004 0.00095 0.00090 0.00114 D9 0.00674 -0.00001 0.00153 -0.00202 -0.00048 0.00626 D10 3.12286 -0.00004 0.00681 -0.00187 0.00493 3.12778 D11 -3.13079 0.00003 -0.00189 0.00234 0.00046 -3.13033 D12 -0.01468 0.00001 0.00339 0.00249 0.00587 -0.00881 D13 0.00282 0.00002 0.00132 0.00140 0.00271 0.00553 D14 -3.12117 0.00001 0.00648 0.00105 0.00752 -3.11365 D15 -3.11357 0.00004 -0.00387 0.00130 -0.00258 -3.11615 D16 0.04562 0.00003 0.00129 0.00095 0.00223 0.04785 D17 -2.33232 -0.00008 -0.01241 -0.00894 -0.02136 -2.35368 D18 1.87243 -0.00006 -0.01154 -0.01009 -0.02162 1.85081 D19 -0.21097 -0.00005 -0.00986 -0.00916 -0.01903 -0.23001 D20 0.78381 -0.00010 -0.00716 -0.00882 -0.01599 0.76782 D21 -1.29462 -0.00008 -0.00628 -0.00997 -0.01625 -1.31088 D22 2.90516 -0.00008 -0.00461 -0.00904 -0.01367 2.89149 D23 -0.01108 -0.00001 -0.00312 0.00016 -0.00297 -0.01404 D24 3.12949 -0.00005 0.00074 -0.00444 -0.00371 3.12578 D25 3.11341 0.00000 -0.00813 0.00053 -0.00758 3.10583 D26 -0.02921 -0.00004 -0.00427 -0.00406 -0.00832 -0.03753 D27 -0.54507 0.00014 0.00725 0.01327 0.02054 -0.52453 D28 1.52246 0.00008 0.00602 0.01346 0.01947 1.54194 D29 -2.62380 0.00005 0.00543 0.01204 0.01749 -2.60631 D30 2.61399 0.00013 0.01237 0.01291 0.02529 2.63929 D31 -1.60165 0.00007 0.01114 0.01310 0.02422 -1.57743 D32 0.53527 0.00004 0.01055 0.01167 0.02223 0.55751 D33 0.00977 0.00000 0.00207 -0.00111 0.00096 0.01073 D34 -3.13910 -0.00001 0.00256 -0.00160 0.00096 -3.13814 D35 -3.13080 0.00004 -0.00178 0.00348 0.00170 -3.12910 D36 0.00351 0.00003 -0.00129 0.00298 0.00170 0.00521 D37 -1.03032 0.00008 0.00533 0.00498 0.01033 -1.01999 D38 1.00847 -0.00004 0.00494 0.00316 0.00811 1.01658 D39 1.08035 0.00007 0.00470 0.00606 0.01076 1.09111 D40 3.11914 -0.00005 0.00431 0.00425 0.00854 3.12768 D41 3.10062 0.00006 0.00323 0.00516 0.00840 3.10902 D42 -1.14378 -0.00006 0.00284 0.00334 0.00618 -1.13759 D43 0.06400 -0.00016 -0.00873 -0.01746 -0.02620 0.03780 D44 -2.06620 -0.00008 -0.00768 -0.01702 -0.02469 -2.09090 D45 2.21959 -0.00012 -0.00689 -0.01719 -0.02409 2.19550 D46 0.64522 -0.00001 0.00250 0.00829 0.01075 0.65597 D47 -1.31386 -0.00001 0.00040 0.00822 0.00862 -1.30524 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.060232 0.001800 NO RMS Displacement 0.013673 0.001200 NO Predicted change in Energy=-1.650166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.857611 -0.974408 0.010005 2 6 0 1.636521 -1.369935 0.556691 3 6 0 0.551943 -0.477979 0.587921 4 6 0 0.699818 0.817786 0.057158 5 6 0 1.928323 1.199972 -0.503028 6 6 0 3.004544 0.311923 -0.521504 7 1 0 3.695447 -1.669895 -0.009299 8 1 0 1.522544 -2.375806 0.956556 9 6 0 -0.755842 -0.898870 1.152743 10 6 0 -0.416155 1.820253 0.097679 11 1 0 2.044743 2.196150 -0.928724 12 1 0 3.955092 0.617099 -0.954948 13 16 0 -2.090046 -0.347622 0.018357 14 8 0 -1.746357 1.287674 0.055304 15 8 0 -1.828146 -0.948946 -1.284276 16 1 0 -0.387679 2.401410 1.043711 17 1 0 -0.380803 2.519524 -0.763522 18 1 0 -0.931254 -0.439528 2.143488 19 1 0 -0.821526 -1.990733 1.301043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395123 0.000000 3 C 2.428277 1.404588 0.000000 4 C 2.805397 2.431680 1.408043 0.000000 5 C 2.419650 2.795098 2.429015 1.403246 0.000000 6 C 1.399549 2.421288 2.805355 2.429507 1.395429 7 H 1.089056 2.156269 3.414520 3.894453 3.406263 8 H 2.154595 1.088421 2.163262 3.418307 3.883456 9 C 3.790593 2.510096 1.485421 2.503230 3.788332 10 C 4.305272 3.821187 2.541540 1.500659 2.498435 11 H 3.405056 3.884593 3.417547 2.163486 1.089560 12 H 2.160669 3.407217 3.893720 3.414885 2.156795 13 S 4.987208 3.901567 2.705827 3.023743 4.337531 14 O 5.129872 4.331066 2.946760 2.490897 3.717889 15 O 4.861290 3.945923 3.064597 3.363241 4.397642 16 H 4.795477 4.307855 3.062926 2.159584 3.033104 17 H 4.826307 4.576074 3.417812 2.176504 2.672291 18 H 4.381021 3.158647 2.149685 2.931554 4.227197 19 H 4.029361 2.642243 2.164113 3.427757 4.582242 6 7 8 9 10 6 C 0.000000 7 H 2.160394 0.000000 8 H 3.406592 2.480463 0.000000 9 C 4.290643 4.664632 2.722291 0.000000 10 C 3.789410 5.394242 4.701397 2.936355 0.000000 11 H 2.153452 4.303076 4.972902 4.664218 2.692735 12 H 1.088369 2.488374 4.304488 5.378979 4.654396 13 S 5.165393 5.934736 4.247888 1.835975 2.740052 14 O 4.884245 6.193917 4.991898 2.639407 1.433482 15 O 5.052376 5.714492 4.276024 2.662969 3.401761 16 H 4.280541 5.861422 5.145710 3.322541 1.110645 17 H 4.048784 5.893717 5.526812 3.936768 1.109908 18 H 4.812210 5.249253 3.343516 1.106047 3.091484 19 H 4.823143 4.714126 2.400337 1.103844 4.016967 11 12 13 14 15 11 H 0.000000 12 H 2.478613 0.000000 13 S 4.946131 6.198524 0.000000 14 O 4.020706 5.828962 1.671430 0.000000 15 O 5.001731 6.000566 1.458435 2.608377 0.000000 16 H 3.138361 5.102750 3.392135 2.015779 4.326586 17 H 2.452578 4.738761 3.428319 2.013124 3.794241 18 H 5.024127 5.881594 2.422277 2.829864 3.579593 19 H 5.542323 5.891211 2.440131 3.627000 2.963524 16 17 18 19 16 H 0.000000 17 H 1.811102 0.000000 18 H 3.094497 4.184459 0.000000 19 H 4.421013 4.979868 1.768612 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.836291 -0.911430 0.153382 2 6 0 -1.618708 -1.424552 -0.294463 3 6 0 -0.514742 -0.574925 -0.474075 4 6 0 -0.639690 0.799002 -0.192477 5 6 0 -1.865110 1.301641 0.270986 6 6 0 -2.960510 0.453344 0.437461 7 1 0 -3.689197 -1.574993 0.288580 8 1 0 -1.522649 -2.488846 -0.501128 9 6 0 0.789141 -1.118003 -0.933892 10 6 0 0.498159 1.754910 -0.401091 11 1 0 -1.964078 2.361209 0.504787 12 1 0 -3.908466 0.851558 0.794327 13 16 0 2.123659 -0.393659 0.098190 14 8 0 1.815982 1.213330 -0.243276 15 8 0 1.835803 -0.739862 1.485387 16 1 0 0.491735 2.152565 -1.438087 17 1 0 0.469448 2.601225 0.316421 18 1 0 0.984346 -0.852268 -1.989648 19 1 0 0.832549 -2.219584 -0.878166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9831261 0.7823703 0.6547817 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2946360389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003041 -0.001211 -0.000311 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772348056166E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030617 -0.000074336 -0.000080113 2 6 0.000050428 -0.000064256 0.000013501 3 6 -0.000023655 0.000252454 -0.000040227 4 6 -0.000096821 -0.000369655 0.000314817 5 6 0.000055549 0.000116267 0.000029649 6 6 -0.000019408 0.000002736 -0.000064796 7 1 0.000007963 0.000004117 0.000021854 8 1 0.000010428 -0.000021348 0.000008913 9 6 -0.000198003 0.000203915 -0.000247354 10 6 -0.000061387 -0.000050678 -0.000396107 11 1 0.000007747 0.000018958 -0.000008665 12 1 0.000002056 0.000004677 0.000005817 13 16 0.000111200 -0.000095535 0.000009217 14 8 -0.000081290 -0.000005407 0.000515920 15 8 0.000156457 -0.000092318 -0.000057420 16 1 -0.000013034 0.000230288 0.000205742 17 1 0.000128675 0.000057446 -0.000281122 18 1 0.000031468 0.000029062 0.000143330 19 1 -0.000037755 -0.000146387 -0.000092955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515920 RMS 0.000147421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304022 RMS 0.000086131 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.36D-05 DEPred=-1.65D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.83D-02 DXNew= 5.0454D-01 2.6478D-01 Trust test= 1.43D+00 RLast= 8.83D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00175 0.01177 0.01487 0.01642 0.01790 Eigenvalues --- 0.02084 0.02118 0.02119 0.02129 0.02144 Eigenvalues --- 0.02608 0.04615 0.06163 0.06617 0.07173 Eigenvalues --- 0.07838 0.09392 0.10315 0.12366 0.12513 Eigenvalues --- 0.15716 0.15999 0.16000 0.16001 0.16006 Eigenvalues --- 0.21171 0.21740 0.22000 0.22645 0.23656 Eigenvalues --- 0.24560 0.25700 0.31354 0.32506 0.32929 Eigenvalues --- 0.33126 0.33445 0.34857 0.34914 0.34989 Eigenvalues --- 0.35000 0.35776 0.38575 0.39796 0.40919 Eigenvalues --- 0.41487 0.44537 0.45365 0.45807 0.46247 Eigenvalues --- 0.92355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.50399174D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77834 -0.76197 -0.01636 Iteration 1 RMS(Cart)= 0.01639620 RMS(Int)= 0.00017790 Iteration 2 RMS(Cart)= 0.00020573 RMS(Int)= 0.00005648 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63640 0.00000 -0.00004 -0.00006 -0.00009 2.63631 R2 2.64476 0.00004 -0.00010 -0.00001 -0.00009 2.64468 R3 2.05802 0.00000 -0.00005 -0.00002 -0.00007 2.05795 R4 2.65429 0.00010 0.00007 0.00049 0.00055 2.65484 R5 2.05682 0.00002 0.00003 0.00008 0.00011 2.05692 R6 2.66082 -0.00018 -0.00008 -0.00010 -0.00022 2.66059 R7 2.80704 -0.00005 -0.00022 0.00036 0.00015 2.80719 R8 2.65175 0.00008 0.00007 0.00043 0.00049 2.65224 R9 2.83584 0.00009 -0.00004 0.00073 0.00066 2.83649 R10 2.63698 0.00001 -0.00006 -0.00006 -0.00012 2.63686 R11 2.05897 0.00002 0.00004 0.00007 0.00012 2.05909 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00003 2.05669 R13 3.46949 -0.00030 -0.00096 -0.00147 -0.00240 3.46709 R14 2.09013 0.00014 0.00023 0.00049 0.00071 2.09084 R15 2.08596 0.00013 -0.00010 0.00063 0.00053 2.08649 R16 2.70889 0.00009 -0.00108 -0.00039 -0.00149 2.70740 R17 2.09881 0.00030 -0.00036 0.00061 0.00025 2.09906 R18 2.09742 0.00026 -0.00056 0.00061 0.00005 2.09747 R19 3.15855 0.00010 -0.00061 -0.00005 -0.00065 3.15790 R20 2.75604 0.00012 -0.00028 0.00015 -0.00013 2.75591 A1 2.09587 -0.00001 -0.00023 -0.00013 -0.00036 2.09551 A2 2.09353 0.00000 0.00008 0.00006 0.00013 2.09366 A3 2.09376 0.00001 0.00015 0.00008 0.00023 2.09399 A4 2.09962 -0.00002 0.00052 0.00026 0.00075 2.10037 A5 2.09165 0.00000 -0.00026 -0.00025 -0.00050 2.09115 A6 2.09190 0.00002 -0.00026 0.00000 -0.00024 2.09166 A7 2.08854 0.00003 -0.00033 -0.00016 -0.00047 2.08806 A8 2.10406 -0.00005 -0.00168 -0.00108 -0.00265 2.10141 A9 2.09042 0.00002 0.00210 0.00123 0.00319 2.09360 A10 2.08641 0.00001 -0.00019 -0.00021 -0.00036 2.08604 A11 2.12524 0.00016 0.00198 0.00211 0.00390 2.12914 A12 2.07133 -0.00017 -0.00185 -0.00188 -0.00359 2.06773 A13 2.10269 -0.00001 0.00044 0.00027 0.00067 2.10336 A14 2.09270 0.00001 -0.00024 -0.00004 -0.00026 2.09244 A15 2.08780 0.00000 -0.00020 -0.00022 -0.00041 2.08739 A16 2.09315 0.00000 -0.00023 -0.00005 -0.00027 2.09287 A17 2.09515 0.00000 0.00017 0.00005 0.00022 2.09537 A18 2.09487 0.00000 0.00006 0.00000 0.00005 2.09492 A19 1.89630 -0.00007 0.00528 0.00128 0.00648 1.90277 A20 1.94181 0.00001 -0.00138 -0.00030 -0.00167 1.94014 A21 1.96465 0.00001 -0.00107 -0.00059 -0.00163 1.96302 A22 1.88968 0.00009 -0.00189 0.00043 -0.00146 1.88823 A23 1.91427 -0.00006 -0.00088 -0.00104 -0.00188 1.91239 A24 1.85564 0.00002 -0.00028 0.00020 -0.00010 1.85555 A25 2.02761 -0.00016 0.00265 0.00084 0.00323 2.03083 A26 1.93209 0.00008 -0.00152 0.00000 -0.00146 1.93062 A27 1.95652 -0.00010 -0.00027 -0.00092 -0.00114 1.95538 A28 1.81664 0.00002 -0.00117 -0.00128 -0.00238 1.81426 A29 1.81388 0.00016 0.00050 0.00121 0.00181 1.81568 A30 1.90756 0.00002 -0.00020 0.00018 -0.00005 1.90751 A31 1.70184 0.00012 0.00076 -0.00002 0.00060 1.70244 A32 1.87294 -0.00018 0.00182 -0.00011 0.00172 1.87466 A33 1.96732 0.00001 -0.00238 -0.00068 -0.00305 1.96427 A34 2.15911 -0.00008 0.00079 -0.00050 0.00001 2.15912 D1 -0.00967 0.00002 -0.00124 -0.00095 -0.00220 -0.01187 D2 3.12693 0.00000 -0.00192 0.00106 -0.00086 3.12607 D3 3.13925 0.00000 -0.00092 -0.00205 -0.00298 3.13627 D4 -0.00734 -0.00002 -0.00159 -0.00004 -0.00163 -0.00897 D5 0.00118 -0.00001 0.00103 0.00008 0.00111 0.00229 D6 -3.13313 -0.00001 0.00102 -0.00072 0.00030 -3.13283 D7 3.13545 0.00001 0.00071 0.00118 0.00188 3.13733 D8 0.00114 0.00001 0.00070 0.00038 0.00108 0.00221 D9 0.00626 -0.00001 -0.00035 0.00085 0.00051 0.00677 D10 3.12778 -0.00007 0.00395 0.00039 0.00432 3.13211 D11 -3.13033 0.00001 0.00033 -0.00117 -0.00083 -3.13117 D12 -0.00881 -0.00004 0.00462 -0.00163 0.00298 -0.00583 D13 0.00553 -0.00001 0.00213 0.00012 0.00225 0.00778 D14 -3.11365 -0.00007 0.00596 -0.00089 0.00506 -3.10860 D15 -3.11615 0.00004 -0.00207 0.00060 -0.00148 -3.11763 D16 0.04785 -0.00002 0.00176 -0.00041 0.00133 0.04918 D17 -2.35368 0.00007 -0.01683 -0.00569 -0.02256 -2.37625 D18 1.85081 0.00000 -0.01702 -0.00685 -0.02386 1.82694 D19 -0.23001 -0.00004 -0.01498 -0.00650 -0.02149 -0.25149 D20 0.76782 0.00002 -0.01257 -0.00616 -0.01878 0.74904 D21 -1.31088 -0.00006 -0.01275 -0.00733 -0.02008 -1.33096 D22 2.89149 -0.00009 -0.01071 -0.00697 -0.01770 2.87379 D23 -0.01404 0.00003 -0.00236 -0.00099 -0.00336 -0.01741 D24 3.12578 -0.00001 -0.00287 0.00075 -0.00213 3.12365 D25 3.10583 0.00009 -0.00603 0.00004 -0.00597 3.09986 D26 -0.03753 0.00005 -0.00654 0.00178 -0.00474 -0.04227 D27 -0.52453 0.00009 0.01611 0.01398 0.03013 -0.49440 D28 1.54194 0.00006 0.01525 0.01288 0.02812 1.57005 D29 -2.60631 0.00007 0.01370 0.01246 0.02621 -2.58010 D30 2.63929 0.00003 0.01989 0.01296 0.03287 2.67215 D31 -1.57743 0.00000 0.01903 0.01186 0.03086 -1.54657 D32 0.55751 0.00001 0.01748 0.01144 0.02895 0.58646 D33 0.01073 -0.00002 0.00078 0.00090 0.00169 0.01242 D34 -3.13814 -0.00001 0.00079 0.00170 0.00249 -3.13565 D35 -3.12910 0.00002 0.00129 -0.00084 0.00046 -3.12864 D36 0.00521 0.00002 0.00130 -0.00004 0.00126 0.00647 D37 -1.01999 -0.00004 0.00813 0.00120 0.00938 -1.01061 D38 1.01658 -0.00004 0.00639 0.00041 0.00683 1.02341 D39 1.09111 -0.00001 0.00845 0.00184 0.01031 1.10142 D40 3.12768 -0.00001 0.00672 0.00106 0.00775 3.13543 D41 3.10902 0.00003 0.00659 0.00176 0.00838 3.11740 D42 -1.13759 0.00003 0.00486 0.00098 0.00583 -1.13176 D43 0.03780 -0.00009 -0.02054 -0.01994 -0.04048 -0.00268 D44 -2.09090 -0.00011 -0.01934 -0.01950 -0.03881 -2.12970 D45 2.19550 -0.00019 -0.01886 -0.01967 -0.03854 2.15697 D46 0.65597 0.00007 0.00841 0.01236 0.02071 0.67668 D47 -1.30524 0.00021 0.00672 0.01270 0.01942 -1.28582 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.056860 0.001800 NO RMS Displacement 0.016385 0.001200 NO Predicted change in Energy=-1.437662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.862328 -0.971336 0.018061 2 6 0 1.639121 -1.369910 0.557638 3 6 0 0.551269 -0.481298 0.582827 4 6 0 0.698349 0.814522 0.052289 5 6 0 1.928398 1.198622 -0.503839 6 6 0 3.007816 0.314439 -0.515061 7 1 0 3.702913 -1.663611 0.006243 8 1 0 1.526275 -2.375757 0.958038 9 6 0 -0.755299 -0.908276 1.146112 10 6 0 -0.415418 1.820094 0.089293 11 1 0 2.043797 2.194258 -0.931233 12 1 0 3.959766 0.622445 -0.943364 13 16 0 -2.100039 -0.338993 0.035374 14 8 0 -1.747960 1.293869 0.083681 15 8 0 -1.858235 -0.924493 -1.278229 16 1 0 -0.368823 2.421186 1.022213 17 1 0 -0.391195 2.500758 -0.787101 18 1 0 -0.922868 -0.465735 2.146239 19 1 0 -0.821417 -2.002718 1.276171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395077 0.000000 3 C 2.429011 1.404880 0.000000 4 C 2.805934 2.431496 1.407926 0.000000 5 C 2.419365 2.794239 2.428881 1.403507 0.000000 6 C 1.399502 2.420959 2.805919 2.430145 1.395367 7 H 1.089021 2.156277 3.415138 3.894954 3.406092 8 H 2.154295 1.088476 2.163421 3.418146 3.882650 9 C 3.789947 2.508517 1.485503 2.505509 3.789932 10 C 4.305900 3.823167 2.544497 1.501007 2.496298 11 H 3.404724 3.883787 3.417400 2.163613 1.089621 12 H 2.160752 3.407034 3.894273 3.415414 2.156761 13 S 5.002524 3.913678 2.710976 3.026857 4.345494 14 O 5.137142 4.335052 2.947342 2.493028 3.724226 15 O 4.895537 3.974960 3.076632 3.366093 4.409749 16 H 4.791437 4.315099 3.076369 2.158930 3.016740 17 H 4.825883 4.573028 3.414323 2.176023 2.675128 18 H 4.371783 3.147217 2.148855 2.941433 4.233523 19 H 4.026979 2.640262 2.163263 3.427013 4.580228 6 7 8 9 10 6 C 0.000000 7 H 2.160463 0.000000 8 H 3.406191 2.480083 0.000000 9 C 4.291336 4.663205 2.719274 0.000000 10 C 3.788241 5.394788 4.704259 2.945570 0.000000 11 H 2.153196 4.302869 4.972143 4.666478 2.688719 12 H 1.088356 2.488731 4.304232 5.379670 4.652201 13 S 5.178817 5.952287 4.260267 1.834707 2.739071 14 O 4.892360 6.201992 4.995125 2.638859 1.432695 15 O 5.078960 5.755218 4.308360 2.663486 3.388894 16 H 4.266531 5.856346 5.158117 3.354106 1.110776 17 H 4.050590 5.893478 5.522916 3.935911 1.109936 18 H 4.810558 5.235679 3.325404 1.106425 3.116656 19 H 4.820867 4.711397 2.398338 1.104124 4.023357 11 12 13 14 15 11 H 0.000000 12 H 2.478241 0.000000 13 S 4.952078 6.213174 0.000000 14 O 4.027180 5.838130 1.671087 0.000000 15 O 5.007283 6.029452 1.458367 2.605397 0.000000 16 H 3.112585 5.082877 3.404342 2.013381 4.324807 17 H 2.458436 4.741660 3.414791 2.013865 3.758425 18 H 5.034630 5.879617 2.420237 2.833924 3.579434 19 H 5.540460 5.888762 2.437711 3.626017 2.960155 16 17 18 19 16 H 0.000000 17 H 1.811201 0.000000 18 H 3.147175 4.205620 0.000000 19 H 4.454240 4.972271 1.769075 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845918 -0.907781 0.151681 2 6 0 -1.626447 -1.426383 -0.284419 3 6 0 -0.518117 -0.581235 -0.460529 4 6 0 -0.640955 0.794290 -0.186490 5 6 0 -1.867781 1.301953 0.268492 6 6 0 -2.967425 0.458338 0.430178 7 1 0 -3.702373 -1.567815 0.281320 8 1 0 -1.532543 -2.491911 -0.485945 9 6 0 0.784289 -1.133927 -0.913286 10 6 0 0.496116 1.751493 -0.395895 11 1 0 -1.964769 2.362616 0.498412 12 1 0 -3.916609 0.861379 0.778211 13 16 0 2.129645 -0.392772 0.090135 14 8 0 1.815987 1.208411 -0.270923 15 8 0 1.860045 -0.714175 1.486863 16 1 0 0.473620 2.166150 -1.426126 17 1 0 0.478091 2.585960 0.335745 18 1 0 0.972951 -0.892059 -1.976340 19 1 0 0.826482 -2.234344 -0.833342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9920803 0.7786277 0.6517787 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1639123241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003639 -0.001077 -0.000093 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772575860677E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103169 -0.000101726 -0.000057678 2 6 0.000052456 -0.000033790 0.000018907 3 6 0.000011047 0.000332345 -0.000160120 4 6 -0.000182394 -0.000436642 0.000414416 5 6 0.000095606 0.000140018 0.000079725 6 6 -0.000082011 0.000042811 -0.000095858 7 1 -0.000002158 -0.000013322 -0.000024898 8 1 -0.000002028 -0.000004433 0.000003832 9 6 -0.000204664 0.000198177 -0.000054588 10 6 0.000124368 -0.000063053 -0.000462137 11 1 0.000006344 0.000015269 0.000017693 12 1 -0.000001752 -0.000008340 -0.000020499 13 16 0.000047853 -0.000011440 -0.000107845 14 8 -0.000211190 0.000046240 0.000731194 15 8 0.000249030 -0.000297029 -0.000220668 16 1 -0.000045796 0.000274691 0.000231779 17 1 0.000191222 0.000063983 -0.000345299 18 1 0.000068937 0.000002777 0.000093604 19 1 -0.000011701 -0.000146537 -0.000041560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731194 RMS 0.000189865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360539 RMS 0.000125068 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.28D-05 DEPred=-1.44D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.0454D-01 3.5526D-01 Trust test= 1.58D+00 RLast= 1.18D-01 DXMaxT set to 3.55D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00067 0.01227 0.01493 0.01640 0.01783 Eigenvalues --- 0.02085 0.02118 0.02119 0.02135 0.02186 Eigenvalues --- 0.02790 0.04631 0.06234 0.06684 0.07180 Eigenvalues --- 0.08365 0.09512 0.10382 0.12365 0.12522 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16720 Eigenvalues --- 0.21467 0.21815 0.22000 0.22672 0.23648 Eigenvalues --- 0.24564 0.26115 0.31420 0.32510 0.32968 Eigenvalues --- 0.33138 0.33447 0.34864 0.34913 0.34996 Eigenvalues --- 0.35000 0.35695 0.39037 0.40248 0.41480 Eigenvalues --- 0.42129 0.44745 0.45338 0.45806 0.46528 Eigenvalues --- 0.93470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.05465414D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04302 -0.47064 -0.88113 0.30875 Iteration 1 RMS(Cart)= 0.03048231 RMS(Int)= 0.00067583 Iteration 2 RMS(Cart)= 0.00077264 RMS(Int)= 0.00023887 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00023887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63631 -0.00007 -0.00011 -0.00029 -0.00034 2.63597 R2 2.64468 0.00005 -0.00013 0.00001 -0.00001 2.64466 R3 2.05795 0.00001 -0.00009 -0.00004 -0.00013 2.05782 R4 2.65484 0.00002 0.00059 0.00026 0.00081 2.65565 R5 2.05692 0.00001 0.00013 0.00000 0.00013 2.05706 R6 2.66059 -0.00027 -0.00036 -0.00041 -0.00093 2.65966 R7 2.80719 -0.00008 -0.00014 0.00039 0.00035 2.80755 R8 2.65224 0.00006 0.00053 0.00040 0.00087 2.65312 R9 2.83649 -0.00001 0.00065 0.00033 0.00081 2.83730 R10 2.63686 -0.00006 -0.00014 -0.00031 -0.00041 2.63645 R11 2.05909 0.00001 0.00016 0.00001 0.00016 2.05925 R12 2.05669 0.00000 -0.00003 -0.00001 -0.00004 2.05665 R13 3.46709 -0.00024 -0.00338 -0.00091 -0.00413 3.46297 R14 2.09084 0.00008 0.00094 0.00016 0.00111 2.09195 R15 2.08649 0.00014 0.00049 0.00063 0.00113 2.08762 R16 2.70740 0.00022 -0.00206 -0.00045 -0.00263 2.70477 R17 2.09906 0.00034 0.00027 0.00023 0.00050 2.09956 R18 2.09747 0.00032 -0.00012 0.00035 0.00023 2.09770 R19 3.15790 0.00022 -0.00102 0.00021 -0.00078 3.15712 R20 2.75591 0.00036 -0.00030 0.00046 0.00016 2.75607 A1 2.09551 -0.00002 -0.00051 -0.00017 -0.00065 2.09487 A2 2.09366 0.00001 0.00018 0.00010 0.00026 2.09391 A3 2.09399 0.00001 0.00034 0.00007 0.00039 2.09439 A4 2.10037 -0.00002 0.00105 0.00033 0.00127 2.10164 A5 2.09115 0.00001 -0.00066 -0.00015 -0.00075 2.09040 A6 2.09166 0.00001 -0.00040 -0.00017 -0.00051 2.09114 A7 2.08806 0.00005 -0.00065 -0.00012 -0.00073 2.08734 A8 2.10141 -0.00012 -0.00379 -0.00150 -0.00484 2.09657 A9 2.09360 0.00007 0.00453 0.00163 0.00563 2.09924 A10 2.08604 0.00002 -0.00047 -0.00024 -0.00055 2.08549 A11 2.12914 0.00024 0.00528 0.00282 0.00734 2.13648 A12 2.06773 -0.00026 -0.00490 -0.00255 -0.00685 2.06089 A13 2.10336 -0.00002 0.00093 0.00032 0.00110 2.10446 A14 2.09244 0.00001 -0.00041 -0.00012 -0.00045 2.09199 A15 2.08739 0.00001 -0.00052 -0.00020 -0.00065 2.08674 A16 2.09287 -0.00001 -0.00041 -0.00011 -0.00051 2.09237 A17 2.09537 0.00000 0.00033 0.00006 0.00038 2.09575 A18 2.09492 0.00001 0.00008 0.00005 0.00013 2.09506 A19 1.90277 -0.00021 0.00962 0.00126 0.01062 1.91339 A20 1.94014 0.00003 -0.00237 -0.00086 -0.00323 1.93691 A21 1.96302 0.00003 -0.00244 -0.00058 -0.00289 1.96013 A22 1.88823 0.00021 -0.00235 0.00050 -0.00185 1.88638 A23 1.91239 -0.00003 -0.00272 -0.00022 -0.00278 1.90960 A24 1.85555 -0.00001 -0.00012 -0.00009 -0.00026 1.85528 A25 2.03083 -0.00023 0.00469 0.00126 0.00480 2.03564 A26 1.93062 0.00015 -0.00235 0.00021 -0.00187 1.92875 A27 1.95538 -0.00016 -0.00155 -0.00141 -0.00273 1.95265 A28 1.81426 0.00004 -0.00289 -0.00223 -0.00482 1.80945 A29 1.81568 0.00021 0.00226 0.00196 0.00465 1.82033 A30 1.90751 0.00002 -0.00013 0.00023 0.00002 1.90754 A31 1.70244 0.00015 0.00098 -0.00082 -0.00045 1.70199 A32 1.87466 -0.00031 0.00254 0.00011 0.00269 1.87735 A33 1.96427 0.00012 -0.00458 -0.00015 -0.00465 1.95962 A34 2.15912 -0.00015 0.00040 -0.00124 -0.00207 2.15705 D1 -0.01187 0.00007 -0.00238 0.00027 -0.00212 -0.01399 D2 3.12607 0.00000 -0.00256 0.00089 -0.00169 3.12439 D3 3.13627 0.00006 -0.00306 0.00042 -0.00266 3.13362 D4 -0.00897 -0.00001 -0.00325 0.00103 -0.00222 -0.01119 D5 0.00229 -0.00002 0.00165 0.00007 0.00172 0.00400 D6 -3.13283 -0.00001 0.00097 -0.00001 0.00097 -3.13186 D7 3.13733 0.00000 0.00234 -0.00007 0.00225 3.13958 D8 0.00221 0.00000 0.00165 -0.00015 0.00151 0.00372 D9 0.00677 -0.00005 -0.00021 -0.00027 -0.00046 0.00631 D10 3.13211 -0.00010 0.00524 0.00052 0.00572 3.13783 D11 -3.13117 0.00002 -0.00003 -0.00089 -0.00090 -3.13206 D12 -0.00583 -0.00003 0.00543 -0.00009 0.00529 -0.00055 D13 0.00778 -0.00003 0.00350 -0.00008 0.00341 0.01119 D14 -3.10860 -0.00011 0.00759 -0.00110 0.00643 -3.10217 D15 -3.11763 0.00002 -0.00183 -0.00084 -0.00268 -3.12031 D16 0.04918 -0.00006 0.00227 -0.00186 0.00034 0.04952 D17 -2.37625 0.00017 -0.03195 -0.00818 -0.04028 -2.41653 D18 1.82694 0.00004 -0.03373 -0.00907 -0.04277 1.78417 D19 -0.25149 0.00001 -0.03028 -0.00797 -0.03830 -0.28979 D20 0.74904 0.00012 -0.02655 -0.00740 -0.03412 0.71492 D21 -1.33096 -0.00002 -0.02832 -0.00829 -0.03661 -1.36756 D22 2.87379 -0.00005 -0.02487 -0.00719 -0.03213 2.84166 D23 -0.01741 0.00009 -0.00425 0.00042 -0.00385 -0.02125 D24 3.12365 0.00000 -0.00457 0.00099 -0.00360 3.12005 D25 3.09986 0.00017 -0.00808 0.00148 -0.00653 3.09332 D26 -0.04227 0.00008 -0.00840 0.00205 -0.00629 -0.04856 D27 -0.49440 0.00004 0.04096 0.02072 0.06184 -0.43257 D28 1.57005 0.00004 0.03863 0.01883 0.05740 1.62745 D29 -2.58010 0.00006 0.03568 0.01828 0.05419 -2.52591 D30 2.67215 -0.00004 0.04496 0.01969 0.06473 2.73688 D31 -1.54657 -0.00004 0.04263 0.01779 0.06029 -1.48629 D32 0.58646 -0.00002 0.03968 0.01725 0.05708 0.64354 D33 0.01242 -0.00006 0.00168 -0.00042 0.00128 0.01370 D34 -3.13565 -0.00007 0.00236 -0.00034 0.00203 -3.13362 D35 -3.12864 0.00002 0.00200 -0.00099 0.00104 -3.12761 D36 0.00647 0.00002 0.00268 -0.00091 0.00178 0.00826 D37 -1.01061 -0.00012 0.01406 0.00066 0.01493 -0.99568 D38 1.02341 -0.00002 0.01025 0.00018 0.01049 1.03390 D39 1.10142 -0.00008 0.01547 0.00066 0.01619 1.11760 D40 3.13543 0.00002 0.01166 0.00018 0.01175 -3.13600 D41 3.11740 0.00000 0.01256 0.00070 0.01339 3.13079 D42 -1.13176 0.00010 0.00875 0.00023 0.00894 -1.12282 D43 -0.00268 -0.00007 -0.05454 -0.02935 -0.08387 -0.08656 D44 -2.12970 -0.00014 -0.05226 -0.02873 -0.08082 -2.21052 D45 2.15697 -0.00026 -0.05187 -0.02887 -0.08076 2.07621 D46 0.67668 0.00012 0.02699 0.01859 0.04536 0.72204 D47 -1.28582 0.00036 0.02507 0.01892 0.04401 -1.24180 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.106056 0.001800 NO RMS Displacement 0.030419 0.001200 NO Predicted change in Energy=-2.455875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869900 -0.966052 0.032027 2 6 0 1.643529 -1.369691 0.560066 3 6 0 0.550116 -0.487012 0.574756 4 6 0 0.695789 0.808907 0.045380 5 6 0 1.928741 1.197058 -0.502615 6 6 0 3.013102 0.319217 -0.502914 7 1 0 3.714500 -1.653416 0.031060 8 1 0 1.532292 -2.375797 0.960457 9 6 0 -0.754498 -0.925279 1.134377 10 6 0 -0.414568 1.819171 0.073394 11 1 0 2.042368 2.191988 -0.932344 12 1 0 3.967021 0.631864 -0.923344 13 16 0 -2.116117 -0.323339 0.065826 14 8 0 -1.748572 1.304727 0.139803 15 8 0 -1.907331 -0.877283 -1.267079 16 1 0 -0.334947 2.460127 0.977410 17 1 0 -0.412972 2.460803 -0.832438 18 1 0 -0.907940 -0.514192 2.150711 19 1 0 -0.821636 -2.023731 1.230823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394897 0.000000 3 C 2.430110 1.405308 0.000000 4 C 2.806673 2.430925 1.407432 0.000000 5 C 2.418815 2.792640 2.428462 1.403969 0.000000 6 C 1.399494 2.420344 2.806720 2.431123 1.395150 7 H 1.088954 2.156217 3.416055 3.895620 3.405723 8 H 2.153731 1.088548 2.163549 3.417520 3.881114 9 C 3.788549 2.505567 1.485689 2.509313 3.792602 10 C 4.306612 3.826415 2.549599 1.501437 2.491969 11 H 3.404120 3.882256 3.416900 2.163824 1.089708 12 H 2.160959 3.406662 3.895052 3.416245 2.156628 13 S 5.027384 3.933708 2.719301 3.031371 4.358394 14 O 5.147653 4.339986 2.946774 2.495928 3.734558 15 O 4.951514 4.023621 3.095757 3.367791 4.427498 16 H 4.785760 4.330826 3.103400 2.158154 2.984979 17 H 4.823679 4.565188 3.405487 2.174552 2.681315 18 H 4.354891 3.126024 2.147160 2.958878 4.244440 19 H 4.022839 2.637181 2.161859 3.425156 4.576337 6 7 8 9 10 6 C 0.000000 7 H 2.160641 0.000000 8 H 3.405489 2.479444 0.000000 9 C 4.292354 4.660412 2.713607 0.000000 10 C 3.785620 5.395355 4.709023 2.961966 0.000000 11 H 2.152674 4.302477 4.970667 4.670241 2.680865 12 H 1.088334 2.489410 4.303793 5.380674 4.647742 13 S 5.200503 5.980502 4.280635 1.832523 2.735996 14 O 4.904881 6.213501 4.998379 2.636339 1.431303 15 O 5.121154 5.821729 4.363310 2.664267 3.360963 16 H 4.240789 5.849346 5.183921 3.414914 1.111040 17 H 4.053758 5.891388 5.512823 3.930719 1.110056 18 H 4.807376 5.211306 3.291962 1.107010 3.162790 19 H 4.816686 4.706708 2.395418 1.104720 4.034011 11 12 13 14 15 11 H 0.000000 12 H 2.477570 0.000000 13 S 4.961472 6.236620 0.000000 14 O 4.038311 5.852438 1.670676 0.000000 15 O 5.013242 6.074840 1.458452 2.601094 0.000000 16 H 3.061158 5.046023 3.428007 2.008699 4.318383 17 H 2.472031 4.747380 3.385118 2.016331 3.683047 18 H 5.053014 5.876096 2.417201 2.838816 3.579372 19 H 5.536614 5.884204 2.433975 3.623281 2.955096 16 17 18 19 16 H 0.000000 17 H 1.811529 0.000000 18 H 3.248312 4.242023 0.000000 19 H 4.517308 4.953291 1.769845 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.861843 -0.900832 0.148470 2 6 0 -1.639678 -1.429007 -0.267561 3 6 0 -0.523582 -0.592012 -0.436850 4 6 0 -0.642316 0.786028 -0.176521 5 6 0 -1.871718 1.303125 0.262012 6 6 0 -2.978455 0.467816 0.416401 7 1 0 -3.723975 -1.554851 0.270157 8 1 0 -1.549492 -2.496730 -0.459317 9 6 0 0.776299 -1.162166 -0.875605 10 6 0 0.494208 1.745025 -0.383766 11 1 0 -1.964963 2.365756 0.484688 12 1 0 -3.929262 0.879278 0.749774 13 16 0 2.139223 -0.392086 0.077050 14 8 0 1.815126 1.197144 -0.323536 15 8 0 1.898937 -0.666382 1.489178 16 1 0 0.442942 2.196076 -1.397834 17 1 0 0.497621 2.553079 0.377326 18 1 0 0.953469 -0.963950 -1.950218 19 1 0 0.816086 -2.259228 -0.751997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0081164 0.7727044 0.6470794 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 343.9812073592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006605 -0.001732 -0.000018 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772953619195E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165537 -0.000132001 -0.000051444 2 6 0.000089510 -0.000110556 -0.000064883 3 6 -0.000017524 0.000386648 -0.000226917 4 6 -0.000208532 -0.000418859 0.000581439 5 6 0.000186010 0.000157152 0.000018290 6 6 -0.000130459 0.000072678 -0.000134057 7 1 -0.000000421 -0.000026581 -0.000068173 8 1 -0.000003140 0.000015399 0.000036277 9 6 -0.000193782 0.000019770 0.000228307 10 6 0.000342099 0.000057191 -0.000618697 11 1 0.000017057 0.000032370 0.000089132 12 1 0.000005064 -0.000024209 -0.000032438 13 16 -0.000090161 0.000022787 -0.000257653 14 8 -0.000420726 0.000200651 0.001068948 15 8 0.000353629 -0.000550923 -0.000437185 16 1 -0.000099337 0.000352894 0.000252166 17 1 0.000239755 0.000059231 -0.000432493 18 1 0.000075881 -0.000021671 0.000024431 19 1 0.000020615 -0.000091971 0.000024949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068948 RMS 0.000266825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659425 RMS 0.000190062 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.78D-05 DEPred=-2.46D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.9748D-01 7.0604D-01 Trust test= 1.54D+00 RLast= 2.35D-01 DXMaxT set to 5.97D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00022 0.01239 0.01508 0.01639 0.01796 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02246 Eigenvalues --- 0.02862 0.04598 0.06123 0.06695 0.07189 Eigenvalues --- 0.08820 0.09658 0.10460 0.12381 0.12524 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.17319 Eigenvalues --- 0.21630 0.21999 0.22310 0.22807 0.23650 Eigenvalues --- 0.24587 0.26058 0.31473 0.32512 0.33041 Eigenvalues --- 0.33150 0.33414 0.34861 0.34909 0.34989 Eigenvalues --- 0.35000 0.35219 0.39072 0.40634 0.41470 Eigenvalues --- 0.43574 0.44726 0.45521 0.45819 0.46841 Eigenvalues --- 0.94962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-7.97681061D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.70151 9.25430 -2.85240 -2.89363 1.19324 Iteration 1 RMS(Cart)= 0.04789072 RMS(Int)= 0.00196247 Iteration 2 RMS(Cart)= 0.00215543 RMS(Int)= 0.00088236 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00088236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63597 -0.00012 0.00114 -0.00044 0.00092 2.63690 R2 2.64466 0.00007 -0.00041 0.00004 0.00000 2.64466 R3 2.05782 0.00002 0.00024 -0.00010 0.00014 2.05797 R4 2.65565 0.00006 -0.00129 -0.00027 -0.00171 2.65394 R5 2.05706 0.00000 -0.00008 -0.00006 -0.00014 2.05692 R6 2.65966 -0.00018 0.00293 -0.00204 0.00026 2.65992 R7 2.80755 -0.00003 -0.00196 0.00048 -0.00111 2.80643 R8 2.65312 0.00013 -0.00185 -0.00013 -0.00219 2.65092 R9 2.83730 0.00004 -0.00095 -0.00094 -0.00250 2.83480 R10 2.63645 -0.00009 0.00135 -0.00056 0.00094 2.63740 R11 2.05925 0.00000 -0.00014 0.00001 -0.00012 2.05913 R12 2.05665 0.00001 0.00008 -0.00005 0.00002 2.05668 R13 3.46297 -0.00010 0.00574 -0.00182 0.00454 3.46750 R14 2.09195 0.00000 -0.00134 0.00053 -0.00081 2.09113 R15 2.08762 0.00009 -0.00305 0.00197 -0.00107 2.08655 R16 2.70477 0.00050 0.00432 -0.00177 0.00210 2.70688 R17 2.09956 0.00040 -0.00096 0.00051 -0.00045 2.09911 R18 2.09770 0.00039 -0.00115 0.00089 -0.00026 2.09744 R19 3.15712 0.00051 -0.00022 -0.00118 -0.00125 3.15587 R20 2.75607 0.00066 -0.00181 0.00050 -0.00131 2.75477 A1 2.09487 0.00000 0.00103 -0.00025 0.00090 2.09576 A2 2.09391 0.00001 -0.00051 -0.00004 -0.00061 2.09330 A3 2.09439 -0.00001 -0.00051 0.00029 -0.00029 2.09410 A4 2.10164 -0.00002 -0.00184 0.00013 -0.00213 2.09952 A5 2.09040 0.00002 0.00091 -0.00015 0.00096 2.09136 A6 2.09114 -0.00001 0.00093 0.00003 0.00116 2.09231 A7 2.08734 0.00005 0.00088 0.00009 0.00113 2.08846 A8 2.09657 -0.00021 0.00780 -0.00048 0.00902 2.10558 A9 2.09924 0.00016 -0.00871 0.00041 -0.01022 2.08901 A10 2.08549 -0.00001 0.00072 0.00022 0.00153 2.08702 A11 2.13648 0.00033 -0.01332 0.00239 -0.01373 2.12275 A12 2.06089 -0.00031 0.01260 -0.00269 0.01211 2.07300 A13 2.10446 -0.00003 -0.00152 0.00004 -0.00204 2.10242 A14 2.09199 0.00000 0.00056 0.00022 0.00106 2.09305 A15 2.08674 0.00002 0.00096 -0.00026 0.00098 2.08771 A16 2.09237 0.00001 0.00080 -0.00021 0.00064 2.09300 A17 2.09575 -0.00002 -0.00050 0.00034 -0.00019 2.09556 A18 2.09506 0.00001 -0.00030 -0.00013 -0.00045 2.09460 A19 1.91339 -0.00040 -0.01277 0.00033 -0.01335 1.90004 A20 1.93691 0.00008 0.00605 -0.00135 0.00469 1.94160 A21 1.96013 0.00007 0.00401 -0.00066 0.00382 1.96394 A22 1.88638 0.00031 0.00008 0.00242 0.00244 1.88882 A23 1.90960 0.00001 0.00218 -0.00084 0.00193 1.91154 A24 1.85528 -0.00005 0.00089 0.00021 0.00094 1.85622 A25 2.03564 -0.00034 -0.00448 0.00006 -0.00863 2.02700 A26 1.92875 0.00026 -0.00007 0.00035 0.00122 1.92997 A27 1.95265 -0.00022 0.00646 -0.00163 0.00571 1.95836 A28 1.80945 0.00004 0.01100 -0.00209 0.00996 1.81941 A29 1.82033 0.00027 -0.01251 0.00275 -0.00813 1.81221 A30 1.90754 0.00001 -0.00050 0.00070 -0.00008 1.90746 A31 1.70199 0.00023 0.00574 -0.00183 0.00169 1.70367 A32 1.87735 -0.00048 -0.00314 0.00023 -0.00272 1.87464 A33 1.95962 0.00026 0.00412 -0.00033 0.00409 1.96372 A34 2.15705 -0.00025 0.01078 -0.00199 0.00415 2.16120 D1 -0.01399 0.00012 0.00044 0.00016 0.00052 -0.01347 D2 3.12439 0.00003 -0.00114 0.00055 -0.00066 3.12372 D3 3.13362 0.00010 -0.00032 0.00116 0.00081 3.13443 D4 -0.01119 0.00001 -0.00190 0.00155 -0.00037 -0.01156 D5 0.00400 -0.00003 -0.00179 0.00092 -0.00088 0.00313 D6 -3.13186 -0.00003 -0.00135 0.00084 -0.00045 -3.13231 D7 3.13958 -0.00001 -0.00103 -0.00009 -0.00117 3.13841 D8 0.00372 -0.00001 -0.00059 -0.00016 -0.00075 0.00297 D9 0.00631 -0.00007 0.00185 -0.00080 0.00113 0.00744 D10 3.13783 -0.00014 -0.00691 0.00146 -0.00563 3.13220 D11 -3.13206 0.00002 0.00343 -0.00119 0.00232 -3.12975 D12 -0.00055 -0.00005 -0.00533 0.00107 -0.00444 -0.00499 D13 0.01119 -0.00006 -0.00275 0.00037 -0.00239 0.00880 D14 -3.10217 -0.00018 -0.00210 0.00343 0.00101 -3.10116 D15 -3.12031 0.00001 0.00607 -0.00189 0.00419 -3.11612 D16 0.04952 -0.00011 0.00672 0.00117 0.00759 0.05711 D17 -2.41653 0.00029 0.06505 -0.00879 0.05566 -2.36087 D18 1.78417 0.00010 0.06936 -0.01116 0.05827 1.84244 D19 -0.28979 0.00007 0.06155 -0.01007 0.05130 -0.23849 D20 0.71492 0.00022 0.05619 -0.00651 0.04896 0.76389 D21 -1.36756 0.00003 0.06051 -0.00889 0.05157 -1.31599 D22 2.84166 0.00000 0.05270 -0.00780 0.04460 2.88626 D23 -0.02125 0.00014 0.00144 0.00070 0.00206 -0.01919 D24 3.12005 0.00003 0.00007 0.00088 0.00086 3.12090 D25 3.09332 0.00027 0.00027 -0.00214 -0.00165 3.09167 D26 -0.04856 0.00016 -0.00111 -0.00196 -0.00286 -0.05142 D27 -0.43257 0.00002 -0.12722 0.01518 -0.11133 -0.54390 D28 1.62745 0.00004 -0.11585 0.01275 -0.10329 1.52416 D29 -2.52591 0.00008 -0.11215 0.01276 -0.09854 -2.62445 D30 2.73688 -0.00011 -0.12635 0.01816 -0.10780 2.62908 D31 -1.48629 -0.00009 -0.11497 0.01572 -0.09976 -1.58604 D32 0.64354 -0.00004 -0.11127 0.01573 -0.09500 0.54853 D33 0.01370 -0.00010 0.00085 -0.00136 -0.00042 0.01327 D34 -3.13362 -0.00010 0.00042 -0.00128 -0.00085 -3.13447 D35 -3.12761 0.00001 0.00222 -0.00153 0.00078 -3.12683 D36 0.00826 0.00001 0.00178 -0.00146 0.00036 0.00861 D37 -0.99568 -0.00021 -0.01624 -0.00172 -0.01718 -1.01287 D38 1.03390 0.00002 -0.01029 -0.00277 -0.01284 1.02106 D39 1.11760 -0.00015 -0.01646 -0.00168 -0.01793 1.09967 D40 -3.13600 0.00008 -0.01051 -0.00274 -0.01358 3.13360 D41 3.13079 -0.00004 -0.01431 -0.00056 -0.01446 3.11633 D42 -1.12282 0.00019 -0.00836 -0.00161 -0.01011 -1.13293 D43 -0.08656 -0.00003 0.17584 -0.02572 0.15003 0.06347 D44 -2.21052 -0.00019 0.17039 -0.02465 0.14632 -2.06420 D45 2.07621 -0.00032 0.17142 -0.02566 0.14568 2.22189 D46 0.72204 0.00020 -0.10367 0.01851 -0.08588 0.63616 D47 -1.24180 0.00055 -0.10431 0.01926 -0.08495 -1.32676 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.176764 0.001800 NO RMS Displacement 0.048051 0.001200 NO Predicted change in Energy=-1.624680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860657 -0.972204 0.014779 2 6 0 1.638077 -1.369024 0.557857 3 6 0 0.552088 -0.478905 0.583689 4 6 0 0.699387 0.815275 0.050165 5 6 0 1.926977 1.197283 -0.511050 6 6 0 3.005797 0.311924 -0.522380 7 1 0 3.700915 -1.664903 0.003789 8 1 0 1.524870 -2.374368 0.959409 9 6 0 -0.755998 -0.897037 1.149018 10 6 0 -0.414824 1.818430 0.100719 11 1 0 2.041358 2.191065 -0.943062 12 1 0 3.956902 0.618250 -0.953726 13 16 0 -2.093648 -0.344750 0.020914 14 8 0 -1.744348 1.288129 0.046264 15 8 0 -1.842812 -0.949039 -1.281768 16 1 0 -0.385938 2.386295 1.054958 17 1 0 -0.377790 2.529739 -0.750506 18 1 0 -0.928924 -0.438710 2.141263 19 1 0 -0.823969 -1.989381 1.295023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395386 0.000000 3 C 2.428270 1.404404 0.000000 4 C 2.804892 2.431060 1.407568 0.000000 5 C 2.419696 2.794988 2.428659 1.402808 0.000000 6 C 1.399496 2.421395 2.805260 2.429135 1.395650 7 H 1.089030 2.156348 3.414380 3.893919 3.406468 8 H 2.154697 1.088474 2.163389 3.417890 3.883379 9 C 3.791087 2.510745 1.485099 2.501527 3.786867 10 C 4.303928 3.818801 2.538883 1.500113 2.498823 11 H 3.405140 3.884537 3.417256 2.163373 1.089642 12 H 2.160856 3.407505 3.893604 3.414384 2.156811 13 S 4.993883 3.906817 2.708252 3.024493 4.338926 14 O 5.129928 4.331626 2.947007 2.489065 3.714496 15 O 4.878954 3.959444 3.071888 3.368920 4.405907 16 H 4.785589 4.294900 3.051452 2.157694 3.035738 17 H 4.830818 4.579944 3.420042 2.177331 2.672962 18 H 4.378068 3.156288 2.149663 2.931990 4.226987 19 H 4.031146 2.643847 2.163577 3.425840 4.580877 6 7 8 9 10 6 C 0.000000 7 H 2.160530 0.000000 8 H 3.406612 2.480266 0.000000 9 C 4.290251 4.665324 2.724118 0.000000 10 C 3.789255 5.392802 4.698863 2.930714 0.000000 11 H 2.153669 4.303388 4.972860 4.662443 2.694654 12 H 1.088346 2.489006 4.304721 5.378573 4.654489 13 S 5.170176 5.943068 4.253680 1.834924 2.739373 14 O 4.882643 6.194601 4.993546 2.639668 1.432417 15 O 5.067119 5.735680 4.289023 2.663191 3.407242 16 H 4.277251 5.849746 5.130714 3.305459 1.110800 17 H 4.052086 5.899137 5.531201 3.936245 1.109917 18 H 4.810455 5.244784 3.341356 1.106579 3.085903 19 H 4.823490 4.716688 2.403726 1.104152 4.011630 11 12 13 14 15 11 H 0.000000 12 H 2.478542 0.000000 13 S 4.945490 6.203744 0.000000 14 O 4.015672 5.826917 1.670013 0.000000 15 O 5.006171 6.016700 1.457760 2.603513 0.000000 16 H 3.149914 5.101083 3.382916 2.017104 4.325184 17 H 2.450316 4.741797 3.435396 2.010950 3.811879 18 H 5.025073 5.879406 2.421010 2.834768 3.579493 19 H 5.540329 5.891802 2.437262 3.626095 2.959764 16 17 18 19 16 H 0.000000 17 H 1.811172 0.000000 18 H 3.074987 4.180642 0.000000 19 H 4.404093 4.980532 1.769666 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.840334 -0.910582 0.151450 2 6 0 -1.621526 -1.425309 -0.292018 3 6 0 -0.516467 -0.576817 -0.468821 4 6 0 -0.640920 0.796757 -0.187654 5 6 0 -1.865226 1.300412 0.276324 6 6 0 -2.962878 0.453753 0.438089 7 1 0 -3.695348 -1.572681 0.280151 8 1 0 -1.526187 -2.489898 -0.497777 9 6 0 0.787575 -1.118281 -0.929050 10 6 0 0.495012 1.751123 -0.409424 11 1 0 -1.962272 2.359347 0.514145 12 1 0 -3.911184 0.853498 0.792231 13 16 0 2.126148 -0.391326 0.094034 14 8 0 1.812266 1.214636 -0.239594 15 8 0 1.850185 -0.737128 1.483038 16 1 0 0.487281 2.131539 -1.453024 17 1 0 0.465292 2.609268 0.293869 18 1 0 0.979602 -0.856457 -1.986921 19 1 0 0.833425 -2.219799 -0.868151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9875927 0.7808002 0.6537353 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2797132396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009594 0.002193 -0.000162 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771951832725E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178788 -0.000071434 -0.000034667 2 6 0.000178713 -0.000217198 -0.000072333 3 6 -0.000000018 -0.000069434 0.000095492 4 6 0.000137910 0.000030950 0.000533334 5 6 0.000382929 0.000158371 -0.000183666 6 6 -0.000106213 0.000028036 -0.000090095 7 1 -0.000006564 -0.000010872 -0.000057899 8 1 0.000005641 0.000031547 0.000041301 9 6 -0.000291447 -0.000274550 0.000255580 10 6 0.000225237 0.000375664 -0.000627759 11 1 0.000022612 0.000018209 0.000085849 12 1 -0.000001035 -0.000037192 -0.000029565 13 16 -0.000187310 -0.000095066 -0.000023201 14 8 -0.000751082 0.000543765 0.000721063 15 8 0.000290921 -0.000549611 -0.000508738 16 1 -0.000105045 0.000268842 0.000180099 17 1 0.000195821 0.000084624 -0.000299279 18 1 0.000129670 -0.000104952 -0.000025525 19 1 0.000058049 -0.000109700 0.000040008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751082 RMS 0.000260267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847562 RMS 0.000211440 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.00D-04 DEPred=-1.62D-04 R=-6.17D-01 Trust test=-6.17D-01 RLast= 4.02D-01 DXMaxT set to 2.99D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00700 0.01471 0.01623 0.01827 Eigenvalues --- 0.01999 0.02091 0.02119 0.02120 0.02136 Eigenvalues --- 0.02515 0.04431 0.05916 0.06431 0.07101 Eigenvalues --- 0.07524 0.09524 0.10383 0.12307 0.12445 Eigenvalues --- 0.14755 0.15992 0.16000 0.16001 0.16005 Eigenvalues --- 0.21426 0.21798 0.22004 0.22655 0.23429 Eigenvalues --- 0.24418 0.24706 0.32293 0.32502 0.32828 Eigenvalues --- 0.33148 0.33200 0.34391 0.34873 0.34917 Eigenvalues --- 0.34999 0.35007 0.37469 0.39754 0.41458 Eigenvalues --- 0.43795 0.44932 0.45794 0.46200 0.58722 Eigenvalues --- 0.92609 Eigenvalue 1 is 5.70D-05 Eigenvector: D43 D44 D45 D27 D30 1 0.38098 0.37585 0.37296 -0.27314 -0.26423 D28 D31 D29 D47 D32 1 -0.25547 -0.24655 -0.24247 -0.23380 -0.23355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.98526026D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.732D+00 DidBck=T Rises=F En-DIIS coefs: 0.39893 0.00000 0.00000 0.00000 0.60107 Iteration 1 RMS(Cart)= 0.11194810 RMS(Int)= 0.24583929 Iteration 2 RMS(Cart)= 0.09418417 RMS(Int)= 0.17628554 Iteration 3 RMS(Cart)= 0.06908468 RMS(Int)= 0.11211543 Iteration 4 RMS(Cart)= 0.06635212 RMS(Int)= 0.05734910 Iteration 5 RMS(Cart)= 0.03846138 RMS(Int)= 0.03421852 Iteration 6 RMS(Cart)= 0.00837439 RMS(Int)= 0.03364260 Iteration 7 RMS(Cart)= 0.00032458 RMS(Int)= 0.03364191 Iteration 8 RMS(Cart)= 0.00001410 RMS(Int)= 0.03364190 Iteration 9 RMS(Cart)= 0.00000111 RMS(Int)= 0.03364190 Iteration 10 RMS(Cart)= 0.00000005 RMS(Int)= 0.03364190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63690 -0.00011 -0.00026 -0.00873 -0.00047 2.63643 R2 2.64466 0.00006 0.00014 0.00031 0.01325 2.65791 R3 2.05797 0.00000 0.00006 -0.00076 -0.00070 2.05727 R4 2.65394 0.00014 0.00016 0.01368 0.00970 2.66364 R5 2.05692 -0.00001 -0.00008 0.00095 0.00087 2.05778 R6 2.65992 0.00050 0.00061 -0.00544 -0.01192 2.64800 R7 2.80643 0.00014 0.00054 0.00560 0.03958 2.84601 R8 2.65092 0.00036 0.00044 0.01763 0.00955 2.66048 R9 2.83480 0.00054 0.00065 0.01885 -0.00774 2.82707 R10 2.63740 -0.00005 -0.00020 -0.00880 -0.00478 2.63261 R11 2.05913 -0.00002 -0.00013 0.00057 0.00045 2.05957 R12 2.05668 0.00000 0.00004 0.00012 0.00015 2.05683 R13 3.46750 0.00016 0.00194 -0.03592 -0.00776 3.45974 R14 2.09113 -0.00009 -0.00078 0.00388 0.00310 2.09423 R15 2.08655 0.00011 -0.00027 0.00534 0.00507 2.09161 R16 2.70688 0.00075 0.00204 -0.00972 -0.03775 2.66912 R17 2.09911 0.00029 0.00009 0.00300 0.00310 2.10220 R18 2.09744 0.00029 0.00041 0.00237 0.00278 2.10022 R19 3.15587 0.00085 0.00208 0.01544 0.00366 3.15953 R20 2.75477 0.00073 0.00098 0.01376 0.01474 2.76951 A1 2.09576 0.00011 0.00024 -0.00820 -0.00165 2.09412 A2 2.09330 -0.00004 0.00008 0.00627 0.00320 2.09650 A3 2.09410 -0.00007 -0.00032 0.00194 -0.00154 2.09256 A4 2.09952 -0.00002 -0.00033 0.01681 0.00546 2.10497 A5 2.09136 0.00002 0.00037 -0.00633 -0.00047 2.09089 A6 2.09231 0.00000 -0.00004 -0.01045 -0.00499 2.08732 A7 2.08846 0.00000 0.00029 -0.00667 -0.00886 2.07960 A8 2.10558 -0.00019 0.00038 -0.07341 -0.02646 2.07912 A9 2.08901 0.00019 -0.00077 0.08072 0.03516 2.12417 A10 2.08702 -0.00013 -0.00022 -0.01455 0.01002 2.09704 A11 2.12275 0.00026 -0.00002 0.12006 0.01414 2.13689 A12 2.07300 -0.00012 0.00042 -0.10463 -0.02381 2.04919 A13 2.10242 -0.00004 -0.00018 0.01802 -0.00187 2.10055 A14 2.09305 0.00002 -0.00002 -0.01030 -0.00050 2.09255 A15 2.08771 0.00002 0.00020 -0.00770 0.00234 2.09006 A16 2.09300 0.00009 0.00026 -0.00514 -0.00293 2.09008 A17 2.09556 -0.00007 -0.00038 0.00062 -0.00074 2.09483 A18 2.09460 -0.00002 0.00012 0.00453 0.00367 2.09827 A19 1.90004 -0.00036 -0.00629 0.07993 0.05492 1.95496 A20 1.94160 0.00001 0.00117 -0.02975 -0.03382 1.90778 A21 1.96394 0.00007 0.00125 -0.02507 -0.00947 1.95448 A22 1.88882 0.00027 0.00196 -0.01410 -0.00906 1.87976 A23 1.91154 0.00010 0.00233 -0.00723 0.00331 1.91484 A24 1.85622 -0.00007 -0.00014 -0.00616 -0.00882 1.84740 A25 2.02700 -0.00028 -0.00166 0.08341 -0.08540 1.94160 A26 1.92997 0.00021 0.00244 -0.00269 0.05789 1.98785 A27 1.95836 -0.00014 -0.00089 -0.05709 -0.04119 1.91716 A28 1.81941 -0.00001 -0.00077 -0.08680 -0.03057 1.78884 A29 1.81221 0.00024 0.00062 0.06213 0.11293 1.92514 A30 1.90746 -0.00002 0.00022 0.00017 -0.00799 1.89947 A31 1.70367 0.00044 -0.00168 -0.02558 -0.12074 1.58293 A32 1.87464 -0.00042 -0.00240 0.01439 0.00145 1.87609 A33 1.96372 0.00013 0.00399 -0.01790 -0.00345 1.96027 A34 2.16120 -0.00031 -0.00186 -0.02454 -0.18866 1.97254 D1 -0.01347 0.00008 0.00321 0.01303 0.01666 0.00319 D2 3.12372 0.00001 0.00342 0.02121 0.02611 -3.13335 D3 3.13443 0.00008 0.00358 0.01006 0.01329 -3.13547 D4 -0.01156 0.00001 0.00379 0.01823 0.02274 0.01118 D5 0.00313 -0.00002 -0.00195 -0.00280 -0.00547 -0.00235 D6 -3.13231 0.00000 -0.00128 -0.00585 -0.00755 -3.13986 D7 3.13841 -0.00002 -0.00232 0.00019 -0.00209 3.13632 D8 0.00297 0.00000 -0.00165 -0.00286 -0.00417 -0.00120 D9 0.00744 -0.00005 -0.00042 -0.01074 -0.01028 -0.00284 D10 3.13220 -0.00015 -0.00562 0.03419 0.03197 -3.11901 D11 -3.12975 0.00001 -0.00063 -0.01893 -0.01972 3.13371 D12 -0.00499 -0.00008 -0.00582 0.02600 0.02253 0.01754 D13 0.00880 -0.00003 -0.00360 -0.00187 -0.00714 0.00166 D14 -3.10116 -0.00021 -0.01203 -0.03284 -0.05141 3.13062 D15 -3.11612 0.00007 0.00153 -0.04488 -0.04992 3.11715 D16 0.05711 -0.00011 -0.00690 -0.07584 -0.09418 -0.03707 D17 -2.36087 0.00015 0.01716 -0.37590 -0.36929 -2.73015 D18 1.84244 0.00004 0.01803 -0.39124 -0.37132 1.47112 D19 -0.23849 0.00007 0.01654 -0.34578 -0.33186 -0.57035 D20 0.76389 0.00005 0.01198 -0.33179 -0.32635 0.43754 D21 -1.31599 -0.00006 0.01284 -0.34713 -0.32838 -1.64438 D22 2.88626 -0.00003 0.01136 -0.30168 -0.28892 2.59734 D23 -0.01919 0.00009 0.00488 0.01202 0.01833 -0.00086 D24 3.12090 0.00000 0.00516 0.02230 0.02788 -3.13440 D25 3.09167 0.00027 0.01307 0.04614 0.06107 -3.13045 D26 -0.05142 0.00019 0.01335 0.05642 0.07062 0.01920 D27 -0.54390 0.00012 -0.00071 0.88359 0.86641 0.32251 D28 1.52416 0.00008 -0.00102 0.82548 0.80933 2.33349 D29 -2.62445 0.00012 0.00039 0.78367 0.81035 -1.81410 D30 2.62908 -0.00005 -0.00907 0.85132 0.82272 -2.83138 D31 -1.58604 -0.00010 -0.00938 0.79321 0.76564 -0.82041 D32 0.54853 -0.00006 -0.00797 0.75140 0.76666 1.31519 D33 0.01327 -0.00006 -0.00211 -0.00972 -0.01209 0.00119 D34 -3.13447 -0.00008 -0.00278 -0.00669 -0.01002 3.13869 D35 -3.12683 0.00002 -0.00239 -0.01997 -0.02161 3.13474 D36 0.00861 0.00001 -0.00307 -0.01694 -0.01955 -0.01094 D37 -1.01287 -0.00009 -0.01049 0.05997 0.08172 -0.93114 D38 1.02106 0.00010 -0.00757 0.03416 0.03226 1.05331 D39 1.09967 -0.00013 -0.01162 0.06269 0.06750 1.16717 D40 3.13360 0.00007 -0.00869 0.03688 0.01803 -3.13155 D41 3.11633 -0.00001 -0.00944 0.04375 0.05384 -3.11301 D42 -1.13293 0.00019 -0.00652 0.01794 0.00438 -1.12855 D43 0.06347 -0.00007 0.00031 -1.23241 -1.17510 -1.11162 D44 -2.06420 -0.00017 -0.00120 -1.21552 -1.17834 3.04064 D45 2.22189 -0.00024 -0.00138 -1.20650 -1.20152 1.02038 D46 0.63616 0.00014 0.00545 0.75541 0.69831 1.33447 D47 -1.32676 0.00035 0.00775 0.75772 0.75422 -0.57254 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 1.411945 0.001800 NO RMS Displacement 0.344485 0.001200 NO Predicted change in Energy=-8.523598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915595 -0.936244 0.112620 2 6 0 1.670508 -1.376619 0.562325 3 6 0 0.548946 -0.524001 0.518371 4 6 0 0.699456 0.776730 0.019394 5 6 0 1.957080 1.219626 -0.432609 6 6 0 3.060623 0.370583 -0.386812 7 1 0 3.775338 -1.603317 0.144887 8 1 0 1.563316 -2.386397 0.955557 9 6 0 -0.772653 -1.023797 1.039669 10 6 0 -0.443299 1.737759 -0.073374 11 1 0 2.070858 2.234370 -0.813642 12 1 0 4.031327 0.714297 -0.739324 13 16 0 -2.185864 -0.121898 0.303938 14 8 0 -1.514604 1.340792 0.757114 15 8 0 -2.135844 -0.331825 -1.145648 16 1 0 -0.207851 2.755992 0.307789 17 1 0 -0.782995 1.819318 -1.128430 18 1 0 -0.813178 -0.875995 2.137239 19 1 0 -0.897980 -2.111308 0.876291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395136 0.000000 3 C 2.436310 1.409535 0.000000 4 C 2.802543 2.423763 1.401261 0.000000 5 C 2.421530 2.795086 2.434633 1.407864 0.000000 6 C 1.406507 2.426106 2.815698 2.430035 1.393119 7 H 1.088662 2.157767 3.422575 3.891199 3.407136 8 H 2.154563 1.088932 2.165317 3.409990 3.884000 9 C 3.803979 2.514234 1.506045 2.539678 3.827792 10 C 4.297332 3.817282 2.539739 1.496019 2.481800 11 H 3.409449 3.884946 3.420392 2.167812 1.089879 12 H 2.166784 3.411698 3.904120 3.417736 2.156834 13 S 5.169589 4.063582 2.772518 3.035386 4.416579 14 O 5.022641 4.191324 2.791539 2.400928 3.671881 15 O 5.240763 4.300823 3.164489 3.259623 4.434800 16 H 4.840105 4.546591 3.372750 2.196328 2.756000 17 H 4.776285 4.369478 3.158665 2.145262 2.889949 18 H 4.243402 2.983233 2.144765 3.082991 4.320889 19 H 4.062920 2.689883 2.177440 3.409815 4.578178 6 7 8 9 10 6 C 0.000000 7 H 2.165595 0.000000 8 H 3.412451 2.482628 0.000000 9 C 4.321243 4.671263 2.705642 0.000000 10 C 3.774240 5.385846 4.700411 2.995586 0.000000 11 H 2.153026 4.307189 4.973847 4.704888 2.667509 12 H 1.088426 2.493731 4.310221 5.409622 4.638237 13 S 5.314631 6.144578 4.428196 1.830817 2.576280 14 O 4.814828 6.084906 4.837861 2.494315 1.412440 15 O 5.298347 6.182577 4.724417 2.666970 2.880566 16 H 4.105554 5.907276 5.477299 3.891202 1.112438 17 H 4.173994 5.840734 5.247496 3.575481 1.111390 18 H 4.788646 5.054993 3.053754 1.108218 3.443157 19 H 4.840015 4.757406 2.477889 1.106833 3.990479 11 12 13 14 15 11 H 0.000000 12 H 2.481851 0.000000 13 S 4.992060 6.359331 0.000000 14 O 4.015133 5.778336 1.671951 0.000000 15 O 4.938819 6.268451 1.465562 2.608465 0.000000 16 H 2.592723 4.820332 3.492105 1.977950 3.919726 17 H 2.901006 4.954813 2.790706 2.078344 2.541243 18 H 5.167179 5.854304 2.411208 2.703865 3.580910 19 H 5.527639 5.906972 2.438030 3.508764 2.964306 16 17 18 19 16 H 0.000000 17 H 1.808555 0.000000 18 H 4.111525 4.234409 0.000000 19 H 4.948746 4.413837 1.767252 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948169 -0.832296 0.133812 2 6 0 -1.718338 -1.441348 -0.117142 3 6 0 -0.546032 -0.668153 -0.238211 4 6 0 -0.630160 0.724383 -0.106679 5 6 0 -1.872414 1.337135 0.145155 6 6 0 -3.026451 0.565939 0.264478 7 1 0 -3.847744 -1.437606 0.231530 8 1 0 -1.662429 -2.523440 -0.225425 9 6 0 0.758925 -1.357438 -0.538453 10 6 0 0.568503 1.613771 -0.208011 11 1 0 -1.934106 2.421123 0.240028 12 1 0 -3.985308 1.041651 0.461867 13 16 0 2.199113 -0.368884 0.009735 14 8 0 1.642271 0.954785 -0.846562 15 8 0 2.080746 -0.184167 1.458783 16 1 0 0.414530 2.505549 -0.854960 17 1 0 0.872664 1.953944 0.805377 18 1 0 0.850466 -1.508171 -1.632550 19 1 0 0.806806 -2.367811 -0.089082 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1701995 0.7504794 0.6364771 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0611902940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997121 0.074925 -0.011430 0.002352 Ang= 8.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736462789713E-01 A.U. after 19 cycles NFock= 18 Conv=0.36D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001815514 0.003842071 -0.001227334 2 6 -0.000170667 0.001088731 -0.000052115 3 6 -0.006107730 -0.006614305 0.003597677 4 6 0.009841381 0.001865680 -0.000706485 5 6 0.000270381 -0.002119116 0.001194071 6 6 -0.000728849 -0.004536432 0.001230550 7 1 -0.000255248 0.000296955 0.000108077 8 1 0.000090699 0.000239896 -0.000498574 9 6 0.006904230 -0.005157807 -0.003756596 10 6 0.007532450 0.010745345 -0.003337680 11 1 -0.000321688 -0.000592658 -0.000145337 12 1 -0.000261163 -0.000296988 0.000314722 13 16 -0.002813463 -0.019371623 0.005943870 14 8 -0.013050549 0.015004328 -0.000017043 15 8 -0.000966591 0.003230186 0.000045231 16 1 0.002050684 -0.001034143 -0.000313870 17 1 -0.001576098 0.001480059 -0.001422969 18 1 -0.000111136 0.000620869 -0.000048633 19 1 0.001488871 0.001308952 -0.000907563 ------------------------------------------------------------------- Cartesian Forces: Max 0.019371623 RMS 0.004884110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015450370 RMS 0.003175824 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.65D-03 DEPred=-8.52D-03 R=-4.28D-01 Trust test=-4.28D-01 RLast= 2.76D+00 DXMaxT set to 1.49D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55961. Iteration 1 RMS(Cart)= 0.09505320 RMS(Int)= 0.08225784 Iteration 2 RMS(Cart)= 0.06744977 RMS(Int)= 0.02087823 Iteration 3 RMS(Cart)= 0.02206519 RMS(Int)= 0.00634818 Iteration 4 RMS(Cart)= 0.00057102 RMS(Int)= 0.00632893 Iteration 5 RMS(Cart)= 0.00000229 RMS(Int)= 0.00632893 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00632893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63643 -0.00277 -0.00025 0.00000 -0.00174 2.63469 R2 2.65791 -0.00525 -0.00742 0.00000 -0.00970 2.64821 R3 2.05727 -0.00038 0.00031 0.00000 0.00031 2.05758 R4 2.66364 -0.00246 -0.00447 0.00000 -0.00369 2.65995 R5 2.05778 -0.00041 -0.00041 0.00000 -0.00041 2.05738 R6 2.64800 0.00739 0.00653 0.00000 0.00812 2.65612 R7 2.84601 -0.00620 -0.02153 0.00000 -0.02679 2.81922 R8 2.66048 -0.00155 -0.00412 0.00000 -0.00265 2.65783 R9 2.82707 0.01061 0.00573 0.00000 0.01013 2.83719 R10 2.63261 -0.00043 0.00215 0.00000 0.00135 2.63397 R11 2.05957 -0.00053 -0.00018 0.00000 -0.00018 2.05939 R12 2.05683 -0.00043 -0.00010 0.00000 -0.00010 2.05673 R13 3.45974 0.00164 0.00180 0.00000 -0.00211 3.45763 R14 2.09423 0.00004 -0.00128 0.00000 -0.00128 2.09295 R15 2.09161 -0.00132 -0.00223 0.00000 -0.00223 2.08938 R16 2.66912 0.01464 0.01995 0.00000 0.02527 2.69439 R17 2.10220 -0.00062 -0.00148 0.00000 -0.00148 2.10072 R18 2.10022 0.00194 -0.00141 0.00000 -0.00141 2.09881 R19 3.15953 0.01545 -0.00135 0.00000 -0.00027 3.15926 R20 2.76951 -0.00054 -0.00752 0.00000 -0.00752 2.76199 A1 2.09412 0.00111 0.00042 0.00000 -0.00064 2.09348 A2 2.09650 -0.00053 -0.00145 0.00000 -0.00092 2.09558 A3 2.09256 -0.00058 0.00102 0.00000 0.00155 2.09412 A4 2.10497 0.00067 -0.00186 0.00000 0.00022 2.10519 A5 2.09089 -0.00047 -0.00027 0.00000 -0.00131 2.08957 A6 2.08732 -0.00020 0.00214 0.00000 0.00110 2.08842 A7 2.07960 -0.00068 0.00433 0.00000 0.00446 2.08407 A8 2.07912 -0.00463 0.00976 0.00000 0.00099 2.08011 A9 2.12417 0.00532 -0.01396 0.00000 -0.00518 2.11900 A10 2.09704 -0.00264 -0.00647 0.00000 -0.01067 2.08638 A11 2.13689 0.00028 -0.00023 0.00000 0.01835 2.15524 A12 2.04919 0.00235 0.00655 0.00000 -0.00768 2.04151 A13 2.10055 0.00066 0.00218 0.00000 0.00564 2.10619 A14 2.09255 -0.00052 -0.00031 0.00000 -0.00203 2.09051 A15 2.09006 -0.00013 -0.00186 0.00000 -0.00358 2.08647 A16 2.09008 0.00090 0.00128 0.00000 0.00092 2.09100 A17 2.09483 -0.00069 0.00052 0.00000 0.00070 2.09553 A18 2.09827 -0.00021 -0.00180 0.00000 -0.00162 2.09666 A19 1.95496 0.00149 -0.02326 0.00000 -0.01984 1.93513 A20 1.90778 -0.00106 0.01630 0.00000 0.01698 1.92476 A21 1.95448 -0.00091 0.00316 0.00000 0.00081 1.95529 A22 1.87976 -0.00093 0.00370 0.00000 0.00419 1.88394 A23 1.91484 0.00054 -0.00293 0.00000 -0.00541 1.90943 A24 1.84740 0.00080 0.00441 0.00000 0.00482 1.85222 A25 1.94160 -0.00383 0.05262 0.00000 0.08469 2.02629 A26 1.98785 0.00116 -0.03307 0.00000 -0.04140 1.94645 A27 1.91716 0.00007 0.01986 0.00000 0.01321 1.93038 A28 1.78884 0.00228 0.01153 0.00000 0.00109 1.78993 A29 1.92514 0.00082 -0.05865 0.00000 -0.06860 1.85654 A30 1.89947 -0.00033 0.00451 0.00000 0.00658 1.90605 A31 1.58293 0.00345 0.06662 0.00000 0.08415 1.66708 A32 1.87609 0.00015 0.00071 0.00000 0.00155 1.87764 A33 1.96027 -0.00437 -0.00036 0.00000 -0.00216 1.95811 A34 1.97254 0.00070 0.10326 0.00000 0.13827 2.11081 D1 0.00319 -0.00008 -0.00962 0.00000 -0.00954 -0.00634 D2 -3.13335 -0.00028 -0.01424 0.00000 -0.01458 3.13526 D3 -3.13547 -0.00001 -0.00789 0.00000 -0.00768 3.14003 D4 0.01118 -0.00021 -0.01252 0.00000 -0.01273 -0.00155 D5 -0.00235 0.00006 0.00355 0.00000 0.00382 0.00148 D6 -3.13986 0.00010 0.00448 0.00000 0.00445 -3.13541 D7 3.13632 -0.00001 0.00182 0.00000 0.00197 3.13829 D8 -0.00120 0.00003 0.00275 0.00000 0.00260 0.00140 D9 -0.00284 -0.00003 0.00512 0.00000 0.00457 0.00174 D10 -3.11901 -0.00021 -0.01474 0.00000 -0.01557 -3.13458 D11 3.13371 0.00016 0.00974 0.00000 0.00961 -3.13986 D12 0.01754 -0.00001 -0.01012 0.00000 -0.01054 0.00701 D13 0.00166 0.00017 0.00534 0.00000 0.00598 0.00763 D14 3.13062 -0.00087 0.02820 0.00000 0.03035 -3.12221 D15 3.11715 0.00020 0.02559 0.00000 0.02668 -3.13936 D16 -0.03707 -0.00085 0.04846 0.00000 0.05106 0.01398 D17 -2.73015 -0.00078 0.17551 0.00000 0.17911 -2.55105 D18 1.47112 0.00014 0.17519 0.00000 0.17537 1.64649 D19 -0.57035 0.00037 0.15700 0.00000 0.15798 -0.41237 D20 0.43754 -0.00086 0.15523 0.00000 0.15840 0.59594 D21 -1.64438 0.00006 0.15491 0.00000 0.15466 -1.48971 D22 2.59734 0.00029 0.13672 0.00000 0.13727 2.73461 D23 -0.00086 -0.00020 -0.01141 0.00000 -0.01171 -0.01257 D24 -3.13440 -0.00050 -0.01608 0.00000 -0.01595 3.13283 D25 -3.13045 0.00081 -0.03325 0.00000 -0.03471 3.11803 D26 0.01920 0.00051 -0.03792 0.00000 -0.03895 -0.01976 D27 0.32251 0.00031 -0.42255 0.00000 -0.42248 -0.09997 D28 2.33349 0.00136 -0.39511 0.00000 -0.39209 1.94140 D29 -1.81410 0.00181 -0.39834 0.00000 -0.40289 -2.21699 D30 -2.83138 -0.00074 -0.40008 0.00000 -0.39871 3.05310 D31 -0.82041 0.00030 -0.37263 0.00000 -0.36832 -1.18872 D32 1.31519 0.00075 -0.37586 0.00000 -0.37912 0.93608 D33 0.00119 0.00008 0.00700 0.00000 0.00682 0.00801 D34 3.13869 0.00004 0.00608 0.00000 0.00620 -3.13829 D35 3.13474 0.00038 0.01166 0.00000 0.01106 -3.13738 D36 -0.01094 0.00034 0.01074 0.00000 0.01044 -0.00050 D37 -0.93114 0.00310 -0.03612 0.00000 -0.04154 -0.97268 D38 1.05331 -0.00031 -0.01087 0.00000 -0.01220 1.04111 D39 1.16717 0.00208 -0.02774 0.00000 -0.02990 1.13727 D40 -3.13155 -0.00133 -0.00249 0.00000 -0.00056 -3.13212 D41 -3.11301 0.00280 -0.02204 0.00000 -0.02476 -3.13777 D42 -1.12855 -0.00061 0.00321 0.00000 0.00458 -1.12397 D43 -1.11162 0.00612 0.57364 0.00000 0.56910 -0.54252 D44 3.04064 0.00531 0.57753 0.00000 0.57341 -2.66913 D45 1.02038 0.00416 0.59086 0.00000 0.59302 1.61339 D46 1.33447 -0.00502 -0.34272 0.00000 -0.33361 1.00086 D47 -0.57254 -0.00601 -0.37453 0.00000 -0.37332 -0.94586 Item Value Threshold Converged? Maximum Force 0.015450 0.000450 NO RMS Force 0.003176 0.000300 NO Maximum Displacement 0.757351 0.001800 NO RMS Displacement 0.172439 0.001200 NO Predicted change in Energy=-4.532306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.888656 -0.953708 0.069174 2 6 0 1.653975 -1.372985 0.562740 3 6 0 0.545808 -0.505135 0.552956 4 6 0 0.691401 0.794363 0.037498 5 6 0 1.938122 1.204026 -0.468462 6 6 0 3.031819 0.340169 -0.449701 7 1 0 3.740307 -1.631982 0.082426 8 1 0 1.545349 -2.380968 0.959573 9 6 0 -0.758001 -0.984060 1.097366 10 6 0 -0.421194 1.801925 0.004571 11 1 0 2.053195 2.207943 -0.876552 12 1 0 3.993313 0.667504 -0.840778 13 16 0 -2.158100 -0.255819 0.171520 14 8 0 -1.703416 1.334147 0.416919 15 8 0 -2.020750 -0.659799 -1.226392 16 1 0 -0.232289 2.641264 0.708562 17 1 0 -0.550917 2.207511 -1.021197 18 1 0 -0.861698 -0.689654 2.160014 19 1 0 -0.836803 -2.086675 1.075118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394216 0.000000 3 C 2.433968 1.407584 0.000000 4 C 2.807968 2.428955 1.405556 0.000000 5 C 2.418344 2.790180 2.429622 1.406461 0.000000 6 C 1.401372 2.420410 2.810713 2.433354 1.393835 7 H 1.088825 2.156516 3.419942 3.896793 3.405040 8 H 2.152755 1.088717 2.164063 3.414992 3.878883 9 C 3.788959 2.500943 1.491868 2.527227 3.809018 10 C 4.307296 3.833788 2.560926 1.501377 2.479438 11 H 3.404178 3.879946 3.417089 2.165220 1.089783 12 H 2.162546 3.406751 3.899085 3.419076 2.156452 13 S 5.095809 3.991620 2.742038 3.039820 4.395425 14 O 5.142211 4.315310 2.908689 2.484045 3.749884 15 O 5.085975 4.148883 3.126855 3.326826 4.440829 16 H 4.803430 4.437730 3.244915 2.171307 2.856872 17 H 4.797174 4.493368 3.322531 2.158976 2.740039 18 H 4.301917 3.057259 2.144238 3.019851 4.281811 19 H 4.021764 2.641185 2.164610 3.422345 4.572916 6 7 8 9 10 6 C 0.000000 7 H 2.162058 0.000000 8 H 3.405911 2.479558 0.000000 9 C 4.302294 4.656681 2.697361 0.000000 10 C 3.777088 5.395912 4.719736 3.011537 0.000000 11 H 2.151392 4.302442 4.968638 4.689143 2.657787 12 H 1.088375 2.490773 4.304296 5.390644 4.635666 13 S 5.260834 6.057472 4.341983 1.829700 2.697967 14 O 4.915432 6.208376 4.964980 2.594398 1.425812 15 O 5.208804 5.987313 4.523044 2.664495 3.183384 16 H 4.158247 5.868066 5.333462 3.683819 1.111656 17 H 4.080390 5.862960 5.419587 3.836316 1.110643 18 H 4.799023 5.136419 3.177338 1.107542 3.323845 19 H 4.814652 4.705541 2.403041 1.105651 4.054628 11 12 13 14 15 11 H 0.000000 12 H 2.477557 0.000000 13 S 4.990349 6.302154 0.000000 14 O 4.068011 5.871876 1.671810 0.000000 15 O 4.994332 6.170849 1.461583 2.603265 0.000000 16 H 2.814923 4.914458 3.519979 1.989429 4.223701 17 H 2.608127 4.801479 3.173895 2.039411 3.228618 18 H 5.110128 5.866665 2.413085 2.800472 3.579392 19 H 5.532165 5.881001 2.431943 3.589744 2.955445 16 17 18 19 16 H 0.000000 17 H 1.811555 0.000000 18 H 3.687531 4.313961 0.000000 19 H 4.780503 4.787097 1.768979 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.904344 -0.874445 0.139571 2 6 0 -1.676296 -1.435823 -0.207695 3 6 0 -0.534213 -0.626462 -0.355589 4 6 0 -0.639020 0.759694 -0.147800 5 6 0 -1.879782 1.314898 0.213293 6 6 0 -3.007034 0.506917 0.352021 7 1 0 -3.782384 -1.508760 0.250168 8 1 0 -1.599374 -2.510206 -0.366095 9 6 0 0.761673 -1.259702 -0.736847 10 6 0 0.512630 1.710163 -0.304147 11 1 0 -1.963581 2.388063 0.383358 12 1 0 -3.963489 0.946395 0.628812 13 16 0 2.167677 -0.391161 0.048386 14 8 0 1.784237 1.118104 -0.559925 15 8 0 1.980447 -0.466781 1.495953 16 1 0 0.375067 2.376469 -1.183289 17 1 0 0.634124 2.330505 0.609058 18 1 0 0.902770 -1.214551 -1.834437 19 1 0 0.794885 -2.331356 -0.466814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0674125 0.7593488 0.6381324 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 343.9318983438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 0.025879 -0.003837 0.000885 Ang= 3.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999245 -0.038373 0.005992 -0.001310 Ang= -4.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776267983831E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000512122 0.000813889 -0.000352615 2 6 -0.000038441 0.000303792 -0.000094331 3 6 -0.001628615 -0.001061002 0.000559419 4 6 0.001795844 -0.000609810 0.002037046 5 6 -0.000009916 -0.000328810 0.000497177 6 6 -0.000279075 -0.001087981 0.000154419 7 1 -0.000066286 0.000065174 0.000024796 8 1 0.000022137 0.000015901 -0.000139999 9 6 0.001871667 -0.000523482 -0.001242485 10 6 0.000511386 0.001523524 -0.002073715 11 1 -0.000097678 -0.000110669 -0.000078720 12 1 -0.000068866 -0.000059551 0.000070359 13 16 0.000660678 -0.003847734 0.000836658 14 8 -0.002125251 0.003561034 0.000541282 15 8 -0.000249824 0.000522859 -0.000082790 16 1 0.000262106 -0.000162476 0.000255642 17 1 -0.000325566 0.000468772 -0.000719322 18 1 -0.000081764 0.000272873 0.000104028 19 1 0.000359587 0.000243696 -0.000296850 ------------------------------------------------------------------- Cartesian Forces: Max 0.003847734 RMS 0.001043375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003421563 RMS 0.000678175 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00849 0.01596 0.01612 0.01688 Eigenvalues --- 0.02015 0.02086 0.02119 0.02120 0.02133 Eigenvalues --- 0.02444 0.04381 0.05857 0.06560 0.07091 Eigenvalues --- 0.07573 0.09802 0.10664 0.12209 0.12372 Eigenvalues --- 0.15572 0.15991 0.16000 0.16004 0.16009 Eigenvalues --- 0.20545 0.21677 0.22001 0.22657 0.22849 Eigenvalues --- 0.24240 0.24704 0.32312 0.32498 0.32872 Eigenvalues --- 0.33186 0.33262 0.34866 0.34917 0.34998 Eigenvalues --- 0.35001 0.35111 0.38535 0.39556 0.41454 Eigenvalues --- 0.43921 0.45755 0.46143 0.46615 0.50119 Eigenvalues --- 0.91986 RFO step: Lambda=-1.82027496D-04 EMin= 2.27206246D-04 Quartic linear search produced a step of -0.04595. Iteration 1 RMS(Cart)= 0.02676993 RMS(Int)= 0.00056593 Iteration 2 RMS(Cart)= 0.00069909 RMS(Int)= 0.00005542 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00005541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63469 -0.00080 0.00006 -0.00162 -0.00158 2.63311 R2 2.64821 -0.00128 -0.00016 -0.00137 -0.00154 2.64666 R3 2.05758 -0.00009 0.00001 -0.00022 -0.00021 2.05737 R4 2.65995 -0.00061 -0.00020 -0.00034 -0.00054 2.65941 R5 2.05738 -0.00007 -0.00001 -0.00005 -0.00006 2.05732 R6 2.65612 0.00039 0.00016 -0.00240 -0.00229 2.65383 R7 2.81922 -0.00265 -0.00054 -0.00388 -0.00446 2.81476 R8 2.65783 -0.00044 -0.00022 -0.00036 -0.00057 2.65726 R9 2.83719 0.00233 0.00001 0.00321 0.00319 2.84039 R10 2.63397 -0.00016 0.00011 -0.00094 -0.00083 2.63314 R11 2.05939 -0.00008 -0.00001 -0.00014 -0.00014 2.05925 R12 2.05673 -0.00010 0.00000 -0.00019 -0.00020 2.05653 R13 3.45763 -0.00025 0.00025 -0.00245 -0.00219 3.45544 R14 2.09295 0.00018 -0.00005 0.00089 0.00084 2.09379 R15 2.08938 -0.00026 -0.00008 -0.00029 -0.00037 2.08901 R16 2.69439 0.00213 0.00048 0.00090 0.00142 2.69582 R17 2.10072 0.00008 -0.00005 0.00051 0.00046 2.10119 R18 2.09881 0.00087 -0.00005 0.00254 0.00249 2.10130 R19 3.15926 0.00342 -0.00010 0.00695 0.00691 3.16617 R20 2.76199 -0.00009 -0.00027 0.00119 0.00092 2.76291 A1 2.09348 0.00009 0.00006 -0.00053 -0.00048 2.09299 A2 2.09558 -0.00005 -0.00008 0.00047 0.00040 2.09598 A3 2.09412 -0.00005 0.00001 0.00007 0.00009 2.09420 A4 2.10519 0.00008 -0.00016 0.00082 0.00066 2.10585 A5 2.08957 -0.00009 0.00004 -0.00041 -0.00038 2.08920 A6 2.08842 0.00001 0.00013 -0.00041 -0.00029 2.08813 A7 2.08407 0.00015 0.00015 -0.00004 0.00014 2.08421 A8 2.08011 -0.00091 0.00076 -0.00571 -0.00498 2.07513 A9 2.11900 0.00076 -0.00091 0.00573 0.00482 2.12382 A10 2.08638 -0.00063 -0.00004 -0.00075 -0.00083 2.08555 A11 2.15524 0.00082 -0.00086 0.00524 0.00433 2.15957 A12 2.04151 -0.00018 0.00089 -0.00428 -0.00349 2.03802 A13 2.10619 0.00018 -0.00008 0.00087 0.00081 2.10700 A14 2.09051 -0.00015 0.00007 -0.00090 -0.00085 2.08966 A15 2.08647 -0.00003 0.00001 0.00005 0.00004 2.08651 A16 2.09100 0.00013 0.00006 -0.00032 -0.00026 2.09074 A17 2.09553 -0.00011 0.00001 -0.00019 -0.00018 2.09535 A18 2.09666 -0.00002 -0.00007 0.00051 0.00043 2.09709 A19 1.93513 0.00000 -0.00100 0.00595 0.00496 1.94009 A20 1.92476 0.00012 0.00056 -0.00289 -0.00228 1.92248 A21 1.95529 -0.00038 0.00022 -0.00312 -0.00295 1.95233 A22 1.88394 -0.00022 0.00011 -0.00234 -0.00226 1.88168 A23 1.90943 0.00029 0.00001 0.00070 0.00074 1.91017 A24 1.85222 0.00020 0.00014 0.00150 0.00164 1.85386 A25 2.02629 -0.00089 0.00043 -0.00786 -0.00728 2.01901 A26 1.94645 -0.00014 -0.00081 0.00182 0.00097 1.94742 A27 1.93038 0.00050 0.00102 -0.00062 0.00036 1.93074 A28 1.78993 0.00001 0.00090 -0.00489 -0.00409 1.78583 A29 1.85654 0.00052 -0.00166 0.01041 0.00874 1.86528 A30 1.90605 0.00002 0.00007 0.00161 0.00168 1.90773 A31 1.66708 0.00124 0.00160 -0.00205 -0.00028 1.66680 A32 1.87764 0.00020 -0.00001 0.00145 0.00145 1.87909 A33 1.95811 -0.00069 0.00007 -0.00362 -0.00352 1.95459 A34 2.11081 -0.00159 0.00212 -0.01759 -0.01508 2.09573 D1 -0.00634 -0.00001 -0.00035 0.00330 0.00295 -0.00339 D2 3.13526 -0.00015 -0.00050 0.00184 0.00133 3.13659 D3 3.14003 0.00004 -0.00029 0.00258 0.00228 -3.14087 D4 -0.00155 -0.00010 -0.00044 0.00111 0.00067 -0.00089 D5 0.00148 0.00003 0.00012 -0.00132 -0.00120 0.00028 D6 -3.13541 0.00006 0.00016 -0.00085 -0.00069 -3.13610 D7 3.13829 -0.00002 0.00006 -0.00059 -0.00053 3.13776 D8 0.00140 0.00001 0.00011 -0.00012 -0.00002 0.00138 D9 0.00174 -0.00003 0.00021 -0.00129 -0.00108 0.00066 D10 -3.13458 -0.00030 -0.00050 0.00196 0.00143 -3.13315 D11 -3.13986 0.00011 0.00036 0.00018 0.00054 -3.13932 D12 0.00701 -0.00015 -0.00035 0.00342 0.00305 0.01005 D13 0.00763 0.00005 0.00016 -0.00268 -0.00251 0.00512 D14 -3.12221 -0.00046 0.00092 -0.02491 -0.02404 3.13693 D15 -3.13936 0.00031 0.00088 -0.00603 -0.00512 3.13871 D16 0.01398 -0.00020 0.00163 -0.02827 -0.02665 -0.01267 D17 -2.55105 -0.00006 0.00618 -0.02725 -0.02108 -2.57213 D18 1.64649 0.00014 0.00633 -0.02626 -0.01995 1.62654 D19 -0.41237 0.00005 0.00563 -0.02427 -0.01865 -0.43102 D20 0.59594 -0.00033 0.00547 -0.02392 -0.01850 0.57743 D21 -1.48971 -0.00013 0.00561 -0.02293 -0.01737 -1.50708 D22 2.73461 -0.00022 0.00492 -0.02094 -0.01607 2.71854 D23 -0.01257 -0.00003 -0.00040 0.00468 0.00428 -0.00829 D24 3.13283 -0.00021 -0.00059 -0.00173 -0.00231 3.13053 D25 3.11803 0.00046 -0.00114 0.02555 0.02438 -3.14078 D26 -0.01976 0.00028 -0.00132 0.01914 0.01780 -0.00196 D27 -0.09997 0.00103 -0.01528 0.09420 0.07897 -0.02099 D28 1.94140 0.00031 -0.01442 0.08371 0.06935 2.01075 D29 -2.21699 0.00060 -0.01419 0.08658 0.07241 -2.14458 D30 3.05310 0.00053 -0.01453 0.07247 0.05797 3.11107 D31 -1.18872 -0.00018 -0.01367 0.06199 0.04834 -1.14038 D32 0.93608 0.00010 -0.01344 0.06485 0.05140 0.98748 D33 0.00801 -0.00001 0.00026 -0.00268 -0.00242 0.00559 D34 -3.13829 -0.00003 0.00021 -0.00315 -0.00294 -3.14123 D35 -3.13738 0.00017 0.00045 0.00371 0.00415 -3.13323 D36 -0.00050 0.00014 0.00040 0.00324 0.00363 0.00313 D37 -0.97268 -0.00002 -0.00106 0.01571 0.01453 -0.95815 D38 1.04111 -0.00023 -0.00033 0.01137 0.01100 1.05211 D39 1.13727 -0.00002 -0.00090 0.01426 0.01328 1.15055 D40 -3.13212 -0.00022 -0.00018 0.00991 0.00974 -3.12238 D41 -3.13777 0.00025 -0.00067 0.01513 0.01438 -3.12340 D42 -1.12397 0.00005 0.00005 0.01078 0.01084 -1.11313 D43 -0.54252 0.00004 0.02095 -0.10042 -0.07942 -0.62194 D44 -2.66913 0.00072 0.02107 -0.09474 -0.07366 -2.74279 D45 1.61339 0.00050 0.02126 -0.09840 -0.07708 1.53631 D46 1.00086 -0.00033 -0.01281 0.04801 0.03529 1.03615 D47 -0.94586 -0.00095 -0.01360 0.04833 0.03474 -0.91112 Item Value Threshold Converged? Maximum Force 0.003422 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.123306 0.001800 NO RMS Displacement 0.026769 0.001200 NO Predicted change in Energy=-9.121493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.889555 -0.953123 0.072167 2 6 0 1.653803 -1.373815 0.559451 3 6 0 0.546050 -0.505880 0.551393 4 6 0 0.693334 0.795778 0.045252 5 6 0 1.942757 1.208473 -0.450645 6 6 0 3.035442 0.343969 -0.435594 7 1 0 3.740255 -1.632465 0.082184 8 1 0 1.543207 -2.384379 0.949022 9 6 0 -0.753752 -0.992756 1.091862 10 6 0 -0.424024 1.799312 -0.015102 11 1 0 2.058716 2.214193 -0.853812 12 1 0 3.998304 0.673133 -0.821448 13 16 0 -2.162275 -0.242906 0.198917 14 8 0 -1.690380 1.343713 0.458036 15 8 0 -2.049633 -0.624773 -1.207902 16 1 0 -0.225055 2.672940 0.643311 17 1 0 -0.577286 2.152535 -1.058269 18 1 0 -0.847764 -0.721492 2.162007 19 1 0 -0.832478 -2.094387 1.044522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393381 0.000000 3 C 2.433454 1.407300 0.000000 4 C 2.807627 2.427764 1.404346 0.000000 5 C 2.417076 2.787831 2.427732 1.406161 0.000000 6 C 1.400555 2.418641 2.809531 2.433273 1.393397 7 H 1.088713 2.155914 3.419400 3.896339 3.403797 8 H 2.151748 1.088685 2.163605 3.413574 3.876505 9 C 3.783521 2.494992 1.489509 2.527509 3.807348 10 C 4.308517 3.836172 2.564346 1.503067 2.477992 11 H 3.402884 3.877508 3.414902 2.164366 1.089707 12 H 2.161615 3.404932 3.897797 3.418923 2.156236 13 S 5.103083 3.996422 2.743796 3.042528 4.402241 14 O 5.138108 4.310313 2.903675 2.480466 3.747489 15 O 5.112921 4.171335 3.137965 3.333501 4.457960 16 H 4.814077 4.462440 3.272300 2.173671 2.835633 17 H 4.789779 4.475480 3.304553 2.161717 2.758818 18 H 4.288197 3.041636 2.140860 3.026177 4.282257 19 H 4.012666 2.633650 2.160294 3.417557 4.565780 6 7 8 9 10 6 C 0.000000 7 H 2.161284 0.000000 8 H 3.404087 2.478670 0.000000 9 C 4.298598 4.650245 2.689431 0.000000 10 C 3.776605 5.397016 4.722584 3.021544 0.000000 11 H 2.150962 4.301213 4.966167 4.688298 2.653217 12 H 1.088271 2.489763 4.302376 5.386833 4.634162 13 S 5.269088 6.065011 4.345015 1.828541 2.690348 14 O 4.912378 6.204087 4.959417 2.595783 1.426564 15 O 5.233823 6.016857 4.545001 2.665264 3.153024 16 H 4.149577 5.880056 5.366254 3.730689 1.111900 17 H 4.087841 5.853889 5.395303 3.814061 1.111959 18 H 4.791871 5.119126 3.154879 1.107986 3.357650 19 H 4.805948 4.695674 2.395224 1.105455 4.055925 11 12 13 14 15 11 H 0.000000 12 H 2.477481 0.000000 13 S 4.996232 6.311339 0.000000 14 O 4.066251 5.869231 1.675466 0.000000 15 O 5.006359 6.197696 1.462070 2.603718 0.000000 16 H 2.769013 4.897091 3.528805 1.987045 4.198926 17 H 2.644638 4.814637 3.135418 2.047524 3.147004 18 H 5.114786 5.859211 2.410541 2.806883 3.579124 19 H 5.525082 5.871751 2.431335 3.591725 2.952057 16 17 18 19 16 H 0.000000 17 H 1.813908 0.000000 18 H 3.770461 4.324740 0.000000 19 H 4.822586 4.745861 1.770267 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908934 -0.871627 0.142607 2 6 0 -1.680251 -1.436339 -0.193470 3 6 0 -0.536593 -0.629896 -0.342432 4 6 0 -0.640597 0.757090 -0.148419 5 6 0 -1.883505 1.316467 0.197366 6 6 0 -3.011783 0.511231 0.339276 7 1 0 -3.787662 -1.504272 0.256164 8 1 0 -1.603339 -2.512245 -0.340936 9 6 0 0.754583 -1.273403 -0.713109 10 6 0 0.517154 1.707019 -0.276712 11 1 0 -1.966336 2.390936 0.358973 12 1 0 -3.969239 0.953975 0.606840 13 16 0 2.170465 -0.392108 0.036663 14 8 0 1.774524 1.110432 -0.590067 15 8 0 2.004799 -0.440650 1.488506 16 1 0 0.373368 2.415188 -1.121782 17 1 0 0.658312 2.281820 0.664634 18 1 0 0.888087 -1.255483 -1.812877 19 1 0 0.784344 -2.337706 -0.415781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0775607 0.7577386 0.6362937 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 343.9369824295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003144 -0.001118 0.000056 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777582192312E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104778 0.000301175 -0.000184489 2 6 0.000165740 -0.000324367 0.000140017 3 6 -0.000861307 -0.000889859 0.000540171 4 6 0.001071521 0.000638067 0.000430795 5 6 0.000093918 0.000081132 -0.000040066 6 6 0.000202938 -0.000447334 -0.000001062 7 1 0.000016490 -0.000027889 0.000015199 8 1 0.000029308 -0.000076566 -0.000085096 9 6 0.000369588 -0.000556368 -0.000684961 10 6 0.000358120 0.001007497 -0.000976034 11 1 0.000016931 0.000034483 0.000032946 12 1 0.000014523 0.000032419 0.000043360 13 16 0.000011906 -0.003608702 0.001009789 14 8 -0.001366920 0.003226285 -0.000322228 15 8 -0.000124028 0.000707368 0.000008153 16 1 0.000288943 -0.000153091 -0.000042147 17 1 -0.000246631 -0.000031217 0.000094660 18 1 -0.000159306 0.000124958 0.000205054 19 1 0.000013487 -0.000037990 -0.000184061 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608702 RMS 0.000776660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002938110 RMS 0.000463723 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.31D-04 DEPred=-9.12D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 2.5121D-01 6.7572D-01 Trust test= 1.44D+00 RLast= 2.25D-01 DXMaxT set to 2.51D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00829 0.01035 0.01604 0.01725 Eigenvalues --- 0.02015 0.02096 0.02119 0.02120 0.02129 Eigenvalues --- 0.02471 0.04516 0.05899 0.06380 0.06707 Eigenvalues --- 0.07099 0.09919 0.10739 0.12127 0.12339 Eigenvalues --- 0.14723 0.15985 0.15999 0.16001 0.16004 Eigenvalues --- 0.19717 0.20904 0.22000 0.22670 0.22751 Eigenvalues --- 0.24420 0.24644 0.29896 0.32411 0.32593 Eigenvalues --- 0.33018 0.33195 0.33511 0.34868 0.34926 Eigenvalues --- 0.34998 0.35017 0.36942 0.39623 0.41590 Eigenvalues --- 0.42331 0.44528 0.45803 0.46150 0.54353 Eigenvalues --- 0.91989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.97692710D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86017 -0.86017 Iteration 1 RMS(Cart)= 0.01706521 RMS(Int)= 0.00034926 Iteration 2 RMS(Cart)= 0.00025508 RMS(Int)= 0.00023618 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00023618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63311 0.00016 -0.00136 0.00087 -0.00045 2.63266 R2 2.64666 -0.00021 -0.00133 -0.00166 -0.00291 2.64375 R3 2.05737 0.00003 -0.00018 0.00037 0.00019 2.05756 R4 2.65941 0.00044 -0.00046 0.00138 0.00088 2.66029 R5 2.05732 0.00004 -0.00005 0.00029 0.00024 2.05756 R6 2.65383 0.00142 -0.00197 0.00321 0.00117 2.65500 R7 2.81476 -0.00030 -0.00383 -0.00520 -0.00892 2.80584 R8 2.65726 0.00028 -0.00049 0.00016 -0.00036 2.65690 R9 2.84039 0.00148 0.00275 0.00426 0.00691 2.84730 R10 2.63314 0.00032 -0.00071 0.00140 0.00073 2.63387 R11 2.05925 0.00002 -0.00012 0.00027 0.00014 2.05939 R12 2.05653 0.00001 -0.00017 0.00017 0.00000 2.05653 R13 3.45544 -0.00013 -0.00188 -0.00376 -0.00556 3.44988 R14 2.09379 0.00024 0.00072 0.00175 0.00247 2.09627 R15 2.08901 0.00004 -0.00032 0.00046 0.00015 2.08915 R16 2.69582 0.00147 0.00122 0.00814 0.00926 2.70507 R17 2.10119 -0.00009 0.00040 0.00017 0.00057 2.10176 R18 2.10130 -0.00006 0.00214 -0.00069 0.00145 2.10274 R19 3.16617 0.00294 0.00594 0.01055 0.01647 3.18265 R20 2.76291 -0.00020 0.00079 -0.00193 -0.00114 2.76177 A1 2.09299 0.00016 -0.00042 -0.00001 -0.00040 2.09259 A2 2.09598 -0.00010 0.00034 -0.00051 -0.00018 2.09580 A3 2.09420 -0.00006 0.00008 0.00053 0.00059 2.09479 A4 2.10585 0.00004 0.00057 0.00034 0.00080 2.10666 A5 2.08920 -0.00008 -0.00032 -0.00102 -0.00129 2.08790 A6 2.08813 0.00004 -0.00025 0.00068 0.00048 2.08861 A7 2.08421 -0.00016 0.00012 0.00003 0.00022 2.08443 A8 2.07513 -0.00026 -0.00428 -0.00069 -0.00458 2.07055 A9 2.12382 0.00042 0.00415 0.00067 0.00435 2.12817 A10 2.08555 -0.00030 -0.00071 -0.00192 -0.00257 2.08298 A11 2.15957 0.00020 0.00373 0.00351 0.00642 2.16599 A12 2.03802 0.00010 -0.00300 -0.00163 -0.00425 2.03378 A13 2.10700 0.00012 0.00070 0.00151 0.00210 2.10911 A14 2.08966 -0.00006 -0.00073 -0.00048 -0.00117 2.08849 A15 2.08651 -0.00006 0.00004 -0.00104 -0.00098 2.08554 A16 2.09074 0.00014 -0.00022 0.00005 -0.00014 2.09059 A17 2.09535 -0.00006 -0.00015 0.00063 0.00047 2.09581 A18 2.09709 -0.00008 0.00037 -0.00069 -0.00033 2.09676 A19 1.94009 0.00004 0.00427 0.00162 0.00565 1.94573 A20 1.92248 0.00011 -0.00196 0.00381 0.00183 1.92430 A21 1.95233 -0.00007 -0.00254 -0.00044 -0.00281 1.94952 A22 1.88168 -0.00026 -0.00195 -0.00334 -0.00530 1.87638 A23 1.91017 0.00009 0.00063 -0.00380 -0.00301 1.90715 A24 1.85386 0.00009 0.00141 0.00202 0.00339 1.85725 A25 2.01901 -0.00020 -0.00627 0.01247 0.00517 2.02418 A26 1.94742 -0.00013 0.00083 -0.01025 -0.00912 1.93830 A27 1.93074 0.00014 0.00031 0.00417 0.00466 1.93539 A28 1.78583 0.00001 -0.00352 0.00418 0.00101 1.78684 A29 1.86528 0.00014 0.00751 -0.01409 -0.00628 1.85900 A30 1.90773 0.00005 0.00144 0.00312 0.00451 1.91224 A31 1.66680 0.00085 -0.00024 0.02472 0.02369 1.69049 A32 1.87909 0.00023 0.00125 0.00161 0.00302 1.88211 A33 1.95459 -0.00084 -0.00302 -0.01169 -0.01472 1.93987 A34 2.09573 -0.00084 -0.01297 0.01895 0.00470 2.10044 D1 -0.00339 -0.00004 0.00254 0.00023 0.00278 -0.00062 D2 3.13659 -0.00010 0.00115 -0.00319 -0.00202 3.13457 D3 -3.14087 -0.00001 0.00196 -0.00182 0.00014 -3.14072 D4 -0.00089 -0.00007 0.00057 -0.00523 -0.00465 -0.00554 D5 0.00028 0.00000 -0.00103 -0.00304 -0.00408 -0.00380 D6 -3.13610 0.00001 -0.00059 -0.00291 -0.00351 -3.13961 D7 3.13776 -0.00004 -0.00046 -0.00099 -0.00145 3.13631 D8 0.00138 -0.00003 -0.00002 -0.00087 -0.00088 0.00050 D9 0.00066 0.00003 -0.00093 0.00360 0.00270 0.00336 D10 -3.13315 -0.00015 0.00123 0.00205 0.00331 -3.12984 D11 -3.13932 0.00009 0.00047 0.00702 0.00750 -3.13183 D12 0.01005 -0.00009 0.00262 0.00547 0.00811 0.01816 D13 0.00512 0.00002 -0.00216 -0.00460 -0.00680 -0.00168 D14 3.13693 -0.00023 -0.02068 -0.00885 -0.02971 3.10723 D15 3.13871 0.00021 -0.00440 -0.00301 -0.00748 3.13123 D16 -0.01267 -0.00005 -0.02292 -0.00726 -0.03039 -0.04305 D17 -2.57213 -0.00015 -0.01813 0.02264 0.00432 -2.56780 D18 1.62654 0.00007 -0.01716 0.02329 0.00613 1.63267 D19 -0.43102 -0.00006 -0.01604 0.01858 0.00249 -0.42853 D20 0.57743 -0.00034 -0.01591 0.02106 0.00498 0.58241 D21 -1.50708 -0.00011 -0.01494 0.02171 0.00678 -1.50030 D22 2.71854 -0.00024 -0.01382 0.01700 0.00314 2.72168 D23 -0.00829 -0.00007 0.00368 0.00183 0.00555 -0.00274 D24 3.13053 -0.00004 -0.00198 -0.00049 -0.00244 3.12808 D25 -3.14078 0.00017 0.02097 0.00576 0.02670 -3.11408 D26 -0.00196 0.00019 0.01531 0.00344 0.01870 0.01674 D27 -0.02099 0.00060 0.06793 -0.05627 0.01161 -0.00938 D28 2.01075 0.00038 0.05965 -0.04987 0.00972 2.02047 D29 -2.14458 0.00045 0.06228 -0.05003 0.01242 -2.13216 D30 3.11107 0.00036 0.04987 -0.06042 -0.01071 3.10036 D31 -1.14038 0.00013 0.04158 -0.05402 -0.01260 -1.15297 D32 0.98748 0.00021 0.04422 -0.05418 -0.00989 0.97759 D33 0.00559 0.00006 -0.00208 0.00202 -0.00008 0.00551 D34 -3.14123 0.00005 -0.00253 0.00189 -0.00065 3.14131 D35 -3.13323 0.00004 0.00357 0.00434 0.00790 -3.12534 D36 0.00313 0.00003 0.00312 0.00421 0.00733 0.01047 D37 -0.95815 0.00027 0.01250 0.01529 0.02806 -0.93009 D38 1.05211 -0.00025 0.00946 0.01289 0.02248 1.07460 D39 1.15055 0.00026 0.01142 0.01882 0.03031 1.18086 D40 -3.12238 -0.00026 0.00838 0.01642 0.02473 -3.09765 D41 -3.12340 0.00027 0.01237 0.01742 0.02990 -3.09349 D42 -1.11313 -0.00025 0.00932 0.01501 0.02432 -1.08881 D43 -0.62194 0.00029 -0.06831 0.10847 0.04041 -0.58152 D44 -2.74279 0.00056 -0.06336 0.11138 0.04817 -2.69462 D45 1.53631 0.00045 -0.06630 0.11146 0.04511 1.58143 D46 1.03615 -0.00038 0.03036 -0.08473 -0.05465 0.98150 D47 -0.91112 -0.00082 0.02988 -0.09512 -0.06507 -0.97619 Item Value Threshold Converged? Maximum Force 0.002938 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.066842 0.001800 NO RMS Displacement 0.017017 0.001200 NO Predicted change in Energy=-1.372815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887859 -0.955663 0.066095 2 6 0 1.651457 -1.375479 0.551803 3 6 0 0.546362 -0.503378 0.554146 4 6 0 0.696052 0.801973 0.056579 5 6 0 1.948232 1.213481 -0.432762 6 6 0 3.038416 0.345096 -0.426448 7 1 0 3.735632 -1.638881 0.068314 8 1 0 1.537510 -2.390852 0.928029 9 6 0 -0.745922 -0.993809 1.096433 10 6 0 -0.423579 1.806516 -0.030247 11 1 0 2.066919 2.220701 -0.831571 12 1 0 4.002414 0.675605 -0.808290 13 16 0 -2.164149 -0.250038 0.219935 14 8 0 -1.705175 1.357668 0.422665 15 8 0 -2.082051 -0.648786 -1.183682 16 1 0 -0.229357 2.679497 0.630946 17 1 0 -0.562792 2.155951 -1.077467 18 1 0 -0.838723 -0.726042 2.168918 19 1 0 -0.820327 -2.095489 1.041959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393143 0.000000 3 C 2.434207 1.407765 0.000000 4 C 2.809518 2.428856 1.404963 0.000000 5 C 2.415977 2.785706 2.426280 1.405969 0.000000 6 C 1.399014 2.416818 2.809237 2.434897 1.393784 7 H 1.088812 2.155673 3.420065 3.898327 3.403211 8 H 2.150846 1.088812 2.164421 3.414909 3.874489 9 C 3.777223 2.487914 1.484787 2.526939 3.803818 10 C 4.313297 3.843130 2.572530 1.506725 2.477740 11 H 3.401328 3.875415 3.413637 2.163533 1.089783 12 H 2.160514 3.403498 3.897504 3.419941 2.156385 13 S 5.103368 3.991943 2.742763 3.051912 4.413568 14 O 5.155056 4.330560 2.924072 2.491728 3.754987 15 O 5.133821 4.180798 3.154321 3.370579 4.502788 16 H 4.821875 4.470632 3.276939 2.170570 2.832414 17 H 4.785067 4.475312 3.311256 2.168872 2.758466 18 H 4.285091 3.039380 2.139049 3.025284 4.277571 19 H 4.000269 2.620760 2.154209 3.415504 4.559496 6 7 8 9 10 6 C 0.000000 7 H 2.160339 0.000000 8 H 3.401873 2.477158 0.000000 9 C 4.293372 4.643002 2.682191 0.000000 10 C 3.778642 5.401806 4.730968 3.035644 0.000000 11 H 2.150773 4.300090 4.964160 4.686400 2.648821 12 H 1.088270 2.489268 4.300432 5.381599 4.633976 13 S 5.276238 6.062944 4.334370 1.825600 2.705843 14 O 4.924222 6.221516 4.982148 2.627466 1.431462 15 O 5.270710 6.032679 4.538208 2.665184 3.179536 16 H 4.152812 5.889489 5.377593 3.738542 1.112202 17 H 4.083102 5.847223 5.395062 3.831497 1.112724 18 H 4.787011 5.115715 3.155611 1.109296 3.379723 19 H 4.796100 4.681157 2.378994 1.105532 4.066039 11 12 13 14 15 11 H 0.000000 12 H 2.476692 0.000000 13 S 5.011203 6.319855 0.000000 14 O 4.067755 5.878524 1.684183 0.000000 15 O 5.056865 6.238241 1.461466 2.597738 0.000000 16 H 2.760857 4.898456 3.534759 1.992148 4.219338 17 H 2.641976 4.806765 3.168024 2.047606 3.191548 18 H 5.111652 5.853632 2.404552 2.853417 3.576557 19 H 5.520489 5.861844 2.426371 3.618117 2.939111 16 17 18 19 16 H 0.000000 17 H 1.817678 0.000000 18 H 3.786078 4.349832 0.000000 19 H 4.828940 4.757419 1.773629 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908229 -0.879341 0.151199 2 6 0 -1.677510 -1.438444 -0.185821 3 6 0 -0.538386 -0.626565 -0.344089 4 6 0 -0.648172 0.761298 -0.155127 5 6 0 -1.895081 1.313650 0.186738 6 6 0 -3.018935 0.502953 0.336259 7 1 0 -3.782576 -1.516891 0.271860 8 1 0 -1.594883 -2.515496 -0.322362 9 6 0 0.746777 -1.268987 -0.718580 10 6 0 0.508490 1.721650 -0.255505 11 1 0 -1.983363 2.387974 0.346932 12 1 0 -3.978456 0.942682 0.601382 13 16 0 2.170467 -0.395939 0.018787 14 8 0 1.782319 1.140092 -0.552547 15 8 0 2.035584 -0.467476 1.472256 16 1 0 0.367096 2.430534 -1.100777 17 1 0 0.634238 2.291707 0.691796 18 1 0 0.878383 -1.251290 -1.819899 19 1 0 0.775139 -2.332395 -0.417647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0722162 0.7558738 0.6319942 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 343.5623515462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003984 -0.000998 -0.000816 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777799601830E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000373687 -0.000580911 0.000430137 2 6 0.000044835 -0.000266063 0.000023213 3 6 0.001717838 0.000559128 -0.000298758 4 6 -0.001119901 0.000870996 -0.001491491 5 6 0.000101189 0.000263945 -0.000530950 6 6 0.000203753 0.000888923 -0.000148555 7 1 0.000013384 -0.000093309 -0.000071861 8 1 -0.000010854 0.000019099 0.000085027 9 6 -0.002105371 0.000424472 0.000745780 10 6 -0.000936551 -0.001662693 0.001104647 11 1 0.000144287 0.000144688 0.000200225 12 1 0.000043215 0.000090193 -0.000024054 13 16 -0.000459882 0.001202896 -0.000181374 14 8 0.002141068 -0.000429772 -0.000250938 15 8 0.000193502 -0.000010071 -0.000186087 16 1 -0.000346034 -0.000136762 -0.000423204 17 1 0.000211929 -0.000580760 0.000843747 18 1 0.000144849 -0.000297416 0.000016206 19 1 -0.000354942 -0.000406583 0.000158292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002141068 RMS 0.000702369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002530987 RMS 0.000496169 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -2.17D-05 DEPred=-1.37D-04 R= 1.58D-01 Trust test= 1.58D-01 RLast= 1.53D-01 DXMaxT set to 2.51D-01 ITU= 0 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00852 0.01305 0.01612 0.01728 Eigenvalues --- 0.02017 0.02096 0.02118 0.02120 0.02131 Eigenvalues --- 0.02515 0.04494 0.05869 0.06369 0.06783 Eigenvalues --- 0.07106 0.09961 0.10736 0.12231 0.12381 Eigenvalues --- 0.14808 0.15989 0.16000 0.16002 0.16006 Eigenvalues --- 0.19977 0.21296 0.22000 0.22698 0.22859 Eigenvalues --- 0.24492 0.24696 0.32082 0.32493 0.32696 Eigenvalues --- 0.33155 0.33361 0.34431 0.34868 0.34934 Eigenvalues --- 0.34999 0.35019 0.37759 0.40773 0.41579 Eigenvalues --- 0.43365 0.44905 0.45803 0.46162 0.55788 Eigenvalues --- 0.92000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.82146027D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37772 1.65965 -1.03737 Iteration 1 RMS(Cart)= 0.06524719 RMS(Int)= 0.00379303 Iteration 2 RMS(Cart)= 0.00429472 RMS(Int)= 0.00106101 Iteration 3 RMS(Cart)= 0.00001533 RMS(Int)= 0.00106093 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00106093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63266 0.00060 -0.00136 0.00140 0.00031 2.63297 R2 2.64375 0.00107 0.00021 0.00165 0.00228 2.64604 R3 2.05756 0.00007 -0.00034 0.00027 -0.00007 2.05749 R4 2.66029 0.00043 -0.00110 0.00300 0.00175 2.66204 R5 2.05756 0.00001 -0.00021 0.00042 0.00021 2.05776 R6 2.65500 0.00008 -0.00310 0.00120 -0.00249 2.65251 R7 2.80584 0.00253 0.00093 0.00493 0.00673 2.81257 R8 2.65690 0.00044 -0.00036 0.00170 0.00108 2.65797 R9 2.84730 -0.00166 -0.00099 0.00049 -0.00153 2.84577 R10 2.63387 0.00006 -0.00131 0.00072 -0.00045 2.63342 R11 2.05939 0.00008 -0.00024 0.00039 0.00015 2.05954 R12 2.05653 0.00007 -0.00020 0.00023 0.00003 2.05656 R13 3.44988 0.00000 0.00119 -0.00366 -0.00154 3.44834 R14 2.09627 -0.00007 -0.00067 0.00213 0.00146 2.09772 R15 2.08915 0.00042 -0.00048 0.00158 0.00111 2.09026 R16 2.70507 -0.00220 -0.00428 -0.00112 -0.00629 2.69878 R17 2.10176 -0.00042 0.00012 0.00017 0.00029 2.10205 R18 2.10274 -0.00100 0.00168 -0.00123 0.00045 2.10320 R19 3.18265 -0.00122 -0.00308 0.00876 0.00572 3.18836 R20 2.76177 0.00019 0.00167 0.00056 0.00223 2.76400 A1 2.09259 0.00001 -0.00025 0.00002 -0.00006 2.09253 A2 2.09580 -0.00003 0.00052 -0.00018 0.00026 2.09606 A3 2.09479 0.00003 -0.00028 0.00016 -0.00020 2.09460 A4 2.10666 -0.00007 0.00019 0.00088 0.00066 2.10731 A5 2.08790 0.00007 0.00042 -0.00082 -0.00020 2.08770 A6 2.08861 0.00000 -0.00059 -0.00007 -0.00045 2.08816 A7 2.08443 -0.00016 0.00001 -0.00186 -0.00181 2.08262 A8 2.07055 0.00083 -0.00231 -0.00289 -0.00350 2.06705 A9 2.12817 -0.00067 0.00230 0.00471 0.00522 2.13339 A10 2.08298 0.00048 0.00074 0.00111 0.00263 2.08561 A11 2.16599 -0.00057 0.00050 0.00155 -0.00191 2.16408 A12 2.03378 0.00010 -0.00098 -0.00278 -0.00113 2.03264 A13 2.10911 -0.00017 -0.00047 0.00028 -0.00085 2.10825 A14 2.08849 0.00016 -0.00015 0.00004 0.00019 2.08868 A15 2.08554 0.00001 0.00065 -0.00029 0.00067 2.08621 A16 2.09059 -0.00008 -0.00018 -0.00044 -0.00056 2.09003 A17 2.09581 0.00011 -0.00048 0.00062 0.00012 2.09593 A18 2.09676 -0.00003 0.00065 -0.00018 0.00045 2.09721 A19 1.94573 -0.00006 0.00163 0.01096 0.01172 1.95746 A20 1.92430 -0.00007 -0.00351 -0.00264 -0.00592 1.91838 A21 1.94952 0.00030 -0.00131 -0.00088 -0.00197 1.94755 A22 1.87638 0.00015 0.00095 -0.00411 -0.00320 1.87318 A23 1.90715 -0.00015 0.00264 -0.00364 -0.00043 1.90673 A24 1.85725 -0.00018 -0.00041 -0.00039 -0.00091 1.85634 A25 2.02418 0.00121 -0.01077 -0.00450 -0.02093 2.00325 A26 1.93830 0.00004 0.00668 0.00285 0.01115 1.94944 A27 1.93539 -0.00048 -0.00252 -0.00489 -0.00647 1.92892 A28 1.78684 -0.00046 -0.00487 0.00027 -0.00296 1.78388 A29 1.85900 -0.00040 0.01297 0.00583 0.02065 1.87965 A30 1.91224 0.00006 -0.00107 0.00117 -0.00024 1.91201 A31 1.69049 -0.00053 -0.01504 0.00054 -0.01694 1.67355 A32 1.88211 0.00004 -0.00038 0.00138 0.00063 1.88274 A33 1.93987 0.00005 0.00552 -0.01222 -0.00609 1.93378 A34 2.10044 0.00052 -0.01857 -0.01480 -0.03790 2.06254 D1 -0.00062 -0.00006 0.00133 0.00188 0.00317 0.00255 D2 3.13457 0.00007 0.00264 0.00126 0.00388 3.13845 D3 -3.14072 -0.00004 0.00228 -0.00012 0.00214 -3.13859 D4 -0.00554 0.00009 0.00359 -0.00074 0.00285 -0.00269 D5 -0.00380 -0.00003 0.00129 -0.00365 -0.00238 -0.00618 D6 -3.13961 -0.00004 0.00148 -0.00434 -0.00284 3.14074 D7 3.13631 -0.00005 0.00035 -0.00166 -0.00135 3.13496 D8 0.00050 -0.00006 0.00053 -0.00234 -0.00181 -0.00131 D9 0.00336 0.00010 -0.00279 0.00278 0.00008 0.00343 D10 -3.12984 0.00017 -0.00058 0.00929 0.00867 -3.12117 D11 -3.13183 -0.00003 -0.00410 0.00341 -0.00064 -3.13246 D12 0.01816 0.00005 -0.00189 0.00991 0.00795 0.02612 D13 -0.00168 -0.00006 0.00162 -0.00561 -0.00406 -0.00573 D14 3.10723 0.00024 -0.00645 -0.01054 -0.01736 3.08987 D15 3.13123 -0.00013 -0.00066 -0.01238 -0.01303 3.11820 D16 -0.04305 0.00017 -0.00874 -0.01731 -0.02633 -0.06938 D17 -2.56780 -0.00010 -0.02456 -0.04492 -0.07002 -2.63782 D18 1.63267 -0.00020 -0.02451 -0.04509 -0.06962 1.56305 D19 -0.42853 -0.00012 -0.02089 -0.04233 -0.06346 -0.49199 D20 0.58241 -0.00003 -0.02229 -0.03821 -0.06113 0.52128 D21 -1.50030 -0.00013 -0.02224 -0.03838 -0.06073 -1.56103 D22 2.72168 -0.00005 -0.01862 -0.03562 -0.05457 2.66711 D23 -0.00274 -0.00002 0.00098 0.00389 0.00488 0.00214 D24 3.12808 0.00021 -0.00087 0.00647 0.00558 3.13366 D25 -3.11408 -0.00029 0.00868 0.00838 0.01722 -3.09687 D26 0.01674 -0.00005 0.00683 0.01096 0.01792 0.03466 D27 -0.00938 -0.00027 0.07470 0.08731 0.16201 0.15263 D28 2.02047 -0.00002 0.06589 0.08674 0.15224 2.17270 D29 -2.13216 -0.00026 0.06738 0.08681 0.15513 -1.97703 D30 3.10036 0.00003 0.06680 0.08257 0.14915 -3.03367 D31 -1.15297 0.00027 0.05799 0.08200 0.13937 -1.01360 D32 0.97759 0.00004 0.05948 0.08207 0.14227 1.11985 D33 0.00551 0.00007 -0.00246 0.00077 -0.00165 0.00386 D34 3.14131 0.00008 -0.00264 0.00145 -0.00119 3.14012 D35 -3.12534 -0.00017 -0.00061 -0.00182 -0.00235 -3.12769 D36 0.01047 -0.00015 -0.00080 -0.00113 -0.00189 0.00857 D37 -0.93009 0.00014 -0.00239 0.02920 0.02717 -0.90292 D38 1.07460 -0.00001 -0.00258 0.01652 0.01387 1.08847 D39 1.18086 0.00011 -0.00509 0.02990 0.02486 1.20571 D40 -3.09765 -0.00004 -0.00528 0.01722 0.01156 -3.08609 D41 -3.09349 -0.00010 -0.00370 0.02538 0.02187 -3.07162 D42 -1.08881 -0.00025 -0.00389 0.01270 0.00857 -1.08024 D43 -0.58152 -0.00020 -0.10753 -0.09089 -0.19708 -0.77861 D44 -2.69462 -0.00060 -0.10639 -0.09214 -0.19747 -2.89209 D45 1.58143 -0.00031 -0.10804 -0.09578 -0.20386 1.37756 D46 0.98150 0.00018 0.07062 0.03555 0.10457 1.08607 D47 -0.97619 0.00037 0.07653 0.03728 0.11331 -0.86288 Item Value Threshold Converged? Maximum Force 0.002531 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.290481 0.001800 NO RMS Displacement 0.065641 0.001200 NO Predicted change in Energy=-1.628911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.898527 -0.948735 0.082420 2 6 0 1.657482 -1.377142 0.548871 3 6 0 0.546867 -0.510611 0.540612 4 6 0 0.698321 0.796420 0.051781 5 6 0 1.955959 1.220138 -0.414222 6 6 0 3.050359 0.357578 -0.398326 7 1 0 3.749244 -1.628177 0.091014 8 1 0 1.543763 -2.394895 0.919004 9 6 0 -0.748038 -1.013133 1.075285 10 6 0 -0.429416 1.787542 -0.065147 11 1 0 2.075046 2.231970 -0.801283 12 1 0 4.018468 0.695780 -0.762674 13 16 0 -2.179652 -0.207033 0.281235 14 8 0 -1.654290 1.374902 0.542288 15 8 0 -2.147208 -0.536595 -1.143428 16 1 0 -0.204442 2.732291 0.477230 17 1 0 -0.641171 2.013218 -1.134221 18 1 0 -0.813663 -0.805745 2.163831 19 1 0 -0.837378 -2.109706 0.961085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393306 0.000000 3 C 2.435610 1.408690 0.000000 4 C 2.808453 2.427232 1.403646 0.000000 5 C 2.416422 2.786127 2.427497 1.406539 0.000000 6 C 1.400222 2.417963 2.811197 2.434597 1.393547 7 H 1.088777 2.155950 3.421448 3.897222 3.403533 8 H 2.150962 1.088922 2.165065 3.413405 3.875030 9 C 3.779862 2.489204 1.488349 2.532586 3.810214 10 C 4.310939 3.840232 2.569355 1.505917 2.476654 11 H 3.402342 3.875946 3.414346 2.164231 1.089862 12 H 2.161685 3.404617 3.899481 3.420065 2.156459 13 S 5.135908 4.020495 2.755602 3.056517 4.429871 14 O 5.132145 4.305998 2.898320 2.471845 3.738016 15 O 5.208839 4.248065 3.177217 3.361917 4.522592 16 H 4.830552 4.512131 3.329399 2.177977 2.783635 17 H 4.773137 4.428447 3.253646 2.163663 2.809352 18 H 4.258294 3.006849 2.138454 3.051848 4.292012 19 H 4.009600 2.632659 2.156394 3.410391 4.558735 6 7 8 9 10 6 C 0.000000 7 H 2.161277 0.000000 8 H 3.403131 2.477412 0.000000 9 C 4.298627 4.644632 2.680679 0.000000 10 C 3.776856 5.399327 4.728083 3.040705 0.000000 11 H 2.151035 4.301147 4.964828 4.692760 2.647969 12 H 1.088285 2.490390 4.301683 5.386841 4.632728 13 S 5.304112 6.099807 4.365467 1.824783 2.676123 14 O 4.904430 6.198412 4.957905 2.609232 1.428134 15 O 5.326296 6.122380 4.618459 2.665981 3.084657 16 H 4.123056 5.898684 5.435017 3.831626 1.112356 17 H 4.112187 5.834098 5.331146 3.748618 1.112964 18 H 4.780025 5.078689 3.103618 1.110067 3.441094 19 H 4.801040 4.693186 2.398527 1.106117 4.050695 11 12 13 14 15 11 H 0.000000 12 H 2.477551 0.000000 13 S 5.022254 6.349922 0.000000 14 O 4.055576 5.860403 1.687208 0.000000 15 O 5.060577 6.299150 1.462645 2.595849 0.000000 16 H 2.661011 4.849506 3.546758 1.987158 4.133580 17 H 2.745275 4.856535 3.049582 2.060229 2.961381 18 H 5.134613 5.845383 2.401780 2.844517 3.576136 19 H 5.517091 5.866970 2.425708 3.603502 2.935866 16 17 18 19 16 H 0.000000 17 H 1.817849 0.000000 18 H 3.966543 4.342056 0.000000 19 H 4.907102 4.628964 1.774112 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928045 -0.866356 0.147444 2 6 0 -1.694757 -1.441208 -0.152307 3 6 0 -0.544491 -0.641558 -0.300143 4 6 0 -0.648370 0.748845 -0.138244 5 6 0 -1.898435 1.319691 0.161464 6 6 0 -3.032077 0.521456 0.301642 7 1 0 -3.809818 -1.494649 0.262161 8 1 0 -1.618414 -2.521235 -0.268347 9 6 0 0.741183 -1.306593 -0.646483 10 6 0 0.521506 1.694449 -0.209020 11 1 0 -1.980966 2.398176 0.295105 12 1 0 -3.993956 0.973892 0.534997 13 16 0 2.183754 -0.392717 -0.003326 14 8 0 1.743939 1.102256 -0.650080 15 8 0 2.089708 -0.375079 1.456185 16 1 0 0.359887 2.492532 -0.966832 17 1 0 0.709445 2.157639 0.785375 18 1 0 0.851666 -1.364805 -1.749503 19 1 0 0.773830 -2.347846 -0.274700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1077217 0.7500804 0.6282416 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 343.6769469459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.011604 -0.002546 0.000121 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778976249691E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001132 0.000131173 0.000283171 2 6 -0.000042421 -0.000022075 0.000011187 3 6 0.000731072 -0.000872127 0.000579296 4 6 0.000570788 0.001521893 -0.001903582 5 6 0.000217664 -0.000204923 -0.000381177 6 6 0.000025760 0.000112891 0.000122204 7 1 -0.000034678 -0.000025535 -0.000053923 8 1 -0.000001350 0.000113896 0.000032351 9 6 -0.000915882 -0.000230301 0.000192344 10 6 -0.000003390 -0.000197203 0.001345674 11 1 0.000085759 0.000009136 0.000192002 12 1 -0.000008110 0.000015780 0.000028537 13 16 -0.000293364 -0.000802187 0.001206985 14 8 -0.000288161 0.001083540 -0.001513722 15 8 -0.000011722 0.000439676 -0.000318458 16 1 -0.000130335 -0.000465861 -0.000476088 17 1 -0.000024184 -0.000186329 0.000854336 18 1 0.000212454 -0.000292276 -0.000191296 19 1 -0.000088767 -0.000129169 -0.000009841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001903582 RMS 0.000570461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001337805 RMS 0.000302350 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.18D-04 DEPred=-1.63D-04 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 5.57D-01 DXNew= 4.2248D-01 1.6710D+00 Trust test= 7.22D-01 RLast= 5.57D-01 DXMaxT set to 4.22D-01 ITU= 1 0 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00864 0.01329 0.01608 0.01745 Eigenvalues --- 0.02017 0.02093 0.02119 0.02120 0.02134 Eigenvalues --- 0.02553 0.04554 0.05867 0.06184 0.06790 Eigenvalues --- 0.07123 0.10072 0.10844 0.12101 0.12268 Eigenvalues --- 0.14733 0.15988 0.16001 0.16003 0.16007 Eigenvalues --- 0.19428 0.21295 0.22000 0.22719 0.22878 Eigenvalues --- 0.24585 0.24860 0.31927 0.32500 0.32725 Eigenvalues --- 0.33181 0.33569 0.34589 0.34871 0.34930 Eigenvalues --- 0.35001 0.35023 0.37918 0.41157 0.41542 Eigenvalues --- 0.43537 0.45122 0.45820 0.46212 0.54380 Eigenvalues --- 0.92023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.07707079D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99136 0.28358 -1.02724 0.75230 Iteration 1 RMS(Cart)= 0.01154797 RMS(Int)= 0.00072169 Iteration 2 RMS(Cart)= 0.00019580 RMS(Int)= 0.00070406 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00070406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 0.00003 0.00106 -0.00134 -0.00045 2.63252 R2 2.64604 0.00012 0.00034 -0.00087 -0.00080 2.64524 R3 2.05749 -0.00001 0.00021 -0.00028 -0.00007 2.05742 R4 2.66204 -0.00019 0.00063 -0.00209 -0.00137 2.66067 R5 2.05776 -0.00010 0.00011 -0.00044 -0.00033 2.05743 R6 2.65251 0.00134 0.00206 -0.00056 0.00189 2.65440 R7 2.81257 0.00114 0.00084 -0.00036 -0.00010 2.81247 R8 2.65797 0.00017 0.00032 -0.00082 -0.00033 2.65764 R9 2.84577 0.00008 -0.00049 -0.00029 -0.00009 2.84568 R10 2.63342 -0.00006 0.00083 -0.00103 -0.00030 2.63312 R11 2.05954 -0.00005 0.00015 -0.00025 -0.00010 2.05944 R12 2.05656 -0.00001 0.00015 -0.00024 -0.00009 2.05647 R13 3.44834 0.00022 0.00013 -0.00080 -0.00129 3.44705 R14 2.09772 -0.00025 0.00004 -0.00036 -0.00032 2.09740 R15 2.09026 0.00014 0.00031 0.00040 0.00071 2.09097 R16 2.69878 -0.00022 0.00153 -0.00204 0.00008 2.69887 R17 2.10205 -0.00065 -0.00019 -0.00108 -0.00127 2.10078 R18 2.10320 -0.00085 -0.00148 -0.00036 -0.00184 2.10136 R19 3.18836 0.00042 -0.00072 0.00078 0.00003 3.18840 R20 2.76400 0.00021 -0.00103 0.00043 -0.00060 2.76340 A1 2.09253 0.00021 0.00025 0.00021 0.00035 2.09288 A2 2.09606 -0.00012 -0.00035 -0.00024 -0.00053 2.09553 A3 2.09460 -0.00009 0.00010 0.00003 0.00018 2.09478 A4 2.10731 0.00000 -0.00028 0.00004 0.00002 2.10734 A5 2.08770 0.00003 -0.00007 0.00024 0.00004 2.08774 A6 2.08816 -0.00003 0.00035 -0.00027 -0.00006 2.08810 A7 2.08262 -0.00016 -0.00003 0.00010 0.00004 2.08265 A8 2.06705 0.00011 0.00252 -0.00154 -0.00014 2.06691 A9 2.13339 0.00005 -0.00248 0.00142 0.00011 2.13349 A10 2.08561 -0.00007 -0.00010 0.00004 -0.00058 2.08504 A11 2.16408 -0.00072 -0.00148 -0.00122 -0.00007 2.16402 A12 2.03264 0.00079 0.00147 0.00132 0.00108 2.03372 A13 2.10825 -0.00008 -0.00002 -0.00033 0.00008 2.10833 A14 2.08868 0.00009 0.00031 0.00026 0.00037 2.08905 A15 2.08621 -0.00001 -0.00031 0.00009 -0.00041 2.08579 A16 2.09003 0.00010 0.00016 -0.00005 0.00008 2.09011 A17 2.09593 -0.00004 0.00026 0.00000 0.00028 2.09621 A18 2.09721 -0.00006 -0.00042 0.00005 -0.00036 2.09686 A19 1.95746 0.00010 -0.00228 0.00451 0.00276 1.96022 A20 1.91838 -0.00017 0.00227 -0.00272 -0.00060 1.91779 A21 1.94755 0.00006 0.00147 -0.00224 -0.00091 1.94665 A22 1.87318 0.00005 0.00027 0.00174 0.00205 1.87524 A23 1.90673 0.00003 -0.00138 -0.00080 -0.00257 1.90416 A24 1.85634 -0.00007 -0.00029 -0.00061 -0.00083 1.85551 A25 2.00325 0.00085 0.00708 0.00011 0.01095 2.01419 A26 1.94944 0.00001 -0.00333 0.00152 -0.00287 1.94657 A27 1.92892 -0.00022 0.00106 -0.00101 -0.00059 1.92833 A28 1.78388 -0.00022 0.00338 -0.00122 0.00108 1.78496 A29 1.87965 -0.00043 -0.00848 0.00112 -0.00861 1.87104 A30 1.91201 -0.00002 -0.00002 -0.00053 -0.00032 1.91169 A31 1.67355 0.00016 0.00687 0.00177 0.01027 1.68382 A32 1.88274 0.00012 -0.00027 0.00071 0.00064 1.88338 A33 1.93378 -0.00056 -0.00135 -0.00446 -0.00621 1.92757 A34 2.06254 0.00011 0.01296 -0.00463 0.01141 2.07395 D1 0.00255 -0.00010 -0.00148 -0.00156 -0.00302 -0.00047 D2 3.13845 0.00002 -0.00159 0.00008 -0.00151 3.13694 D3 -3.13859 -0.00005 -0.00170 0.00005 -0.00163 -3.14022 D4 -0.00269 0.00007 -0.00180 0.00169 -0.00011 -0.00280 D5 -0.00618 0.00000 -0.00020 0.00084 0.00065 -0.00553 D6 3.14074 -0.00001 -0.00043 0.00006 -0.00038 3.14035 D7 3.13496 -0.00005 0.00002 -0.00078 -0.00074 3.13422 D8 -0.00131 -0.00006 -0.00021 -0.00156 -0.00178 -0.00308 D9 0.00343 0.00010 0.00155 0.00132 0.00281 0.00624 D10 -3.12117 0.00011 -0.00024 0.00282 0.00261 -3.11856 D11 -3.13246 -0.00002 0.00166 -0.00032 0.00129 -3.13117 D12 0.02612 -0.00001 -0.00013 0.00118 0.00109 0.02721 D13 -0.00573 -0.00001 0.00006 -0.00036 -0.00025 -0.00599 D14 3.08987 0.00019 0.01007 0.00326 0.01359 3.10346 D15 3.11820 -0.00001 0.00191 -0.00195 -0.00005 3.11815 D16 -0.06938 0.00018 0.01192 0.00167 0.01380 -0.05559 D17 -2.63782 -0.00025 0.01765 -0.01850 -0.00048 -2.63830 D18 1.56305 -0.00026 0.01730 -0.02176 -0.00445 1.55860 D19 -0.49199 -0.00010 0.01526 -0.01789 -0.00248 -0.49446 D20 0.52128 -0.00025 0.01582 -0.01694 -0.00069 0.52059 D21 -1.56103 -0.00025 0.01546 -0.02020 -0.00466 -1.56569 D22 2.66711 -0.00009 0.01342 -0.01633 -0.00268 2.66443 D23 0.00214 -0.00009 -0.00173 -0.00036 -0.00209 0.00004 D24 3.13366 0.00013 0.00101 0.00198 0.00301 3.13667 D25 -3.09687 -0.00023 -0.01115 -0.00364 -0.01489 -3.11176 D26 0.03466 -0.00001 -0.00840 -0.00131 -0.00979 0.02487 D27 0.15263 -0.00015 -0.05762 0.01832 -0.03934 0.11329 D28 2.17270 0.00015 -0.05081 0.01789 -0.03268 2.14002 D29 -1.97703 -0.00003 -0.05240 0.01755 -0.03549 -2.01251 D30 -3.03367 0.00002 -0.04784 0.02181 -0.02591 -3.05959 D31 -1.01360 0.00032 -0.04104 0.02138 -0.01925 -1.03285 D32 1.11985 0.00014 -0.04262 0.02104 -0.02206 1.09780 D33 0.00386 0.00009 0.00181 0.00012 0.00190 0.00576 D34 3.14012 0.00010 0.00204 0.00090 0.00294 -3.14013 D35 -3.12769 -0.00013 -0.00093 -0.00221 -0.00319 -3.13088 D36 0.00857 -0.00012 -0.00070 -0.00143 -0.00215 0.00642 D37 -0.90292 0.00038 -0.00345 0.01293 0.00926 -0.89366 D38 1.08847 -0.00013 -0.00221 0.00900 0.00683 1.09529 D39 1.20571 0.00026 -0.00187 0.01345 0.01156 1.21728 D40 -3.08609 -0.00025 -0.00063 0.00952 0.00913 -3.07696 D41 -3.07162 0.00021 -0.00278 0.01325 0.01037 -3.06125 D42 -1.08024 -0.00030 -0.00154 0.00932 0.00794 -1.07230 D43 -0.77861 0.00031 0.07256 -0.01881 0.05286 -0.72575 D44 -2.89209 -0.00002 0.07036 -0.01990 0.04978 -2.84232 D45 1.37756 0.00028 0.07215 -0.01919 0.05299 1.43055 D46 1.08607 -0.00048 -0.04248 0.00307 -0.03841 1.04766 D47 -0.86288 -0.00053 -0.04501 0.00266 -0.04206 -0.90494 Item Value Threshold Converged? Maximum Force 0.001338 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.054358 0.001800 NO RMS Displacement 0.011558 0.001200 NO Predicted change in Energy=-3.346737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899043 -0.947761 0.084819 2 6 0 1.657738 -1.376022 0.550006 3 6 0 0.547183 -0.510627 0.538557 4 6 0 0.697834 0.795501 0.044225 5 6 0 1.955342 1.217491 -0.423167 6 6 0 3.050419 0.356179 -0.401251 7 1 0 3.750140 -1.626600 0.097535 8 1 0 1.544358 -2.392588 0.922979 9 6 0 -0.747261 -1.012058 1.075225 10 6 0 -0.427247 1.790912 -0.060641 11 1 0 2.075373 2.228561 -0.811771 12 1 0 4.018961 0.694350 -0.764327 13 16 0 -2.182103 -0.212410 0.282052 14 8 0 -1.666985 1.377249 0.515228 15 8 0 -2.158070 -0.553715 -1.139685 16 1 0 -0.202835 2.721332 0.504867 17 1 0 -0.626745 2.041983 -1.125389 18 1 0 -0.810342 -0.804510 2.163717 19 1 0 -0.836025 -2.109198 0.962375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393070 0.000000 3 C 2.434792 1.407967 0.000000 4 C 2.808190 2.427497 1.404647 0.000000 5 C 2.415975 2.786026 2.427801 1.406363 0.000000 6 C 1.399799 2.417637 2.810833 2.434360 1.393389 7 H 1.088738 2.155381 3.420355 3.896920 3.403129 8 H 2.150630 1.088748 2.164235 3.413609 3.874750 9 C 3.778964 2.488441 1.488297 2.533482 3.810529 10 C 4.311112 3.840510 2.570143 1.505871 2.477291 11 H 3.401665 3.875806 3.414953 2.164256 1.089809 12 H 2.161433 3.404304 3.899067 3.419630 2.156059 13 S 5.137868 4.021215 2.757487 3.060472 4.434006 14 O 5.141939 4.316885 2.909839 2.480453 3.745313 15 O 5.218148 4.253426 3.183825 3.373161 4.535497 16 H 4.822896 4.500231 3.318015 2.175367 2.789357 17 H 4.778530 4.439433 3.265370 2.162458 2.800014 18 H 4.254630 3.003682 2.137846 3.053994 4.292956 19 H 4.008712 2.631815 2.155995 3.410719 4.558324 6 7 8 9 10 6 C 0.000000 7 H 2.160974 0.000000 8 H 3.402576 2.476604 0.000000 9 C 4.298188 4.643291 2.679656 0.000000 10 C 3.777385 5.399534 4.728256 3.041256 0.000000 11 H 2.150594 4.300459 4.964510 4.693573 2.649310 12 H 1.088236 2.490358 4.301145 5.386339 4.633183 13 S 5.307493 6.101270 4.364686 1.824099 2.685192 14 O 4.912883 6.208287 4.968970 2.620740 1.428178 15 O 5.338684 6.130965 4.619957 2.665761 3.107629 16 H 4.122943 5.890369 5.420303 3.815745 1.111684 17 H 4.109482 5.840476 5.345551 3.766217 1.111991 18 H 4.778257 5.073750 3.099361 1.109897 3.439585 19 H 4.800209 4.691882 2.397517 1.106494 4.052717 11 12 13 14 15 11 H 0.000000 12 H 2.476608 0.000000 13 S 5.028011 6.353764 0.000000 14 O 4.060900 5.868015 1.687226 0.000000 15 O 5.076478 6.313024 1.462328 2.590082 0.000000 16 H 2.677049 4.852120 3.545982 1.987562 4.153725 17 H 2.726648 4.850677 3.079336 2.053191 3.013770 18 H 5.136186 5.843133 2.402702 2.865559 3.576553 19 H 5.517245 5.866198 2.423339 3.611889 2.930185 16 17 18 19 16 H 0.000000 17 H 1.816301 0.000000 18 H 3.943655 4.353671 0.000000 19 H 4.893288 4.651328 1.773723 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928974 -0.868724 0.145123 2 6 0 -1.694906 -1.441497 -0.154294 3 6 0 -0.546164 -0.640590 -0.300276 4 6 0 -0.651338 0.750139 -0.133415 5 6 0 -1.901945 1.317958 0.168943 6 6 0 -3.034713 0.517953 0.304446 7 1 0 -3.809940 -1.498620 0.256844 8 1 0 -1.617287 -2.520979 -0.272896 9 6 0 0.739805 -1.303321 -0.649703 10 6 0 0.515016 1.698825 -0.218625 11 1 0 -1.986954 2.396053 0.303739 12 1 0 -3.997425 0.968791 0.537232 13 16 0 2.184598 -0.393594 -0.007592 14 8 0 1.751692 1.114103 -0.629022 15 8 0 2.099853 -0.387744 1.452266 16 1 0 0.352135 2.476872 -0.995770 17 1 0 0.692302 2.186905 0.764671 18 1 0 0.846793 -1.361682 -1.752889 19 1 0 0.773769 -2.345178 -0.278611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1057228 0.7487525 0.6264642 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 343.5153335431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001520 -0.000243 -0.000295 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779488244685E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338824 -0.000122981 0.000051199 2 6 -0.000046485 -0.000289187 0.000135344 3 6 0.000255625 0.000123205 0.000039282 4 6 -0.000115398 0.000727942 -0.000532153 5 6 -0.000102694 0.000119686 -0.000152536 6 6 0.000234901 0.000146091 -0.000021807 7 1 0.000052461 -0.000034616 -0.000025454 8 1 0.000016622 -0.000024410 0.000084760 9 6 -0.000718711 0.000012897 0.000246093 10 6 -0.000230466 -0.000583264 0.000401604 11 1 0.000005143 0.000027008 0.000039809 12 1 0.000045600 0.000002366 -0.000030104 13 16 -0.000046995 0.000583430 0.000411041 14 8 0.000338407 -0.000135836 -0.000131182 15 8 0.000005739 -0.000100961 -0.000360349 16 1 -0.000150352 -0.000149612 -0.000188656 17 1 0.000084667 0.000013716 0.000171640 18 1 0.000099006 -0.000222719 -0.000152455 19 1 -0.000065892 -0.000092755 0.000013927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727942 RMS 0.000245490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000757860 RMS 0.000162691 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -5.12D-05 DEPred=-3.35D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 7.1053D-01 4.0903D-01 Trust test= 1.53D+00 RLast= 1.36D-01 DXMaxT set to 4.22D-01 ITU= 1 1 0 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00618 0.01401 0.01605 0.01752 Eigenvalues --- 0.02010 0.02108 0.02118 0.02120 0.02125 Eigenvalues --- 0.02451 0.04406 0.05721 0.06214 0.06794 Eigenvalues --- 0.07122 0.10098 0.10879 0.12000 0.12325 Eigenvalues --- 0.14854 0.15986 0.16001 0.16003 0.16019 Eigenvalues --- 0.19597 0.21254 0.22001 0.22498 0.22722 Eigenvalues --- 0.23849 0.24723 0.31808 0.32630 0.32779 Eigenvalues --- 0.33182 0.33432 0.34731 0.34871 0.34956 Eigenvalues --- 0.34999 0.35115 0.37079 0.39555 0.41547 Eigenvalues --- 0.43551 0.45404 0.45835 0.46428 0.51352 Eigenvalues --- 0.92058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.51759314D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84490 0.02041 -0.60212 -0.42098 0.15779 Iteration 1 RMS(Cart)= 0.05526005 RMS(Int)= 0.00211782 Iteration 2 RMS(Cart)= 0.00244312 RMS(Int)= 0.00080652 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00080652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00045 0.00002 0.00067 0.00092 2.63344 R2 2.64524 0.00034 0.00078 -0.00013 0.00101 2.64625 R3 2.05742 0.00006 -0.00004 0.00013 0.00009 2.05751 R4 2.66067 0.00040 0.00067 0.00043 0.00096 2.66164 R5 2.05743 0.00005 -0.00003 0.00015 0.00013 2.05756 R6 2.65440 0.00036 0.00011 0.00013 -0.00026 2.65414 R7 2.81247 0.00076 0.00410 -0.00001 0.00454 2.81701 R8 2.65764 0.00016 0.00064 -0.00043 -0.00001 2.65763 R9 2.84568 -0.00034 -0.00008 -0.00040 -0.00106 2.84462 R10 2.63312 0.00031 -0.00032 0.00073 0.00056 2.63368 R11 2.05944 0.00001 0.00011 -0.00009 0.00001 2.05945 R12 2.05647 0.00005 -0.00002 0.00008 0.00006 2.05653 R13 3.44705 0.00004 -0.00355 -0.00070 -0.00375 3.44329 R14 2.09740 -0.00020 0.00151 -0.00077 0.00074 2.09815 R15 2.09097 0.00010 0.00166 0.00016 0.00182 2.09279 R16 2.69887 -0.00042 -0.00316 -0.00066 -0.00431 2.69456 R17 2.10078 -0.00025 -0.00074 -0.00062 -0.00136 2.09942 R18 2.10136 -0.00018 -0.00117 0.00095 -0.00023 2.10113 R19 3.18840 -0.00039 0.00822 -0.00109 0.00724 3.19564 R20 2.76340 0.00037 0.00098 0.00070 0.00168 2.76508 A1 2.09288 -0.00002 0.00021 -0.00033 0.00002 2.09290 A2 2.09553 0.00003 -0.00033 0.00038 -0.00002 2.09551 A3 2.09478 -0.00001 0.00012 -0.00005 0.00000 2.09478 A4 2.10734 -0.00004 0.00070 0.00016 0.00047 2.10781 A5 2.08774 0.00002 -0.00042 -0.00018 -0.00041 2.08733 A6 2.08810 0.00003 -0.00027 0.00002 -0.00005 2.08804 A7 2.08265 -0.00003 -0.00150 0.00003 -0.00137 2.08129 A8 2.06691 0.00017 -0.00357 -0.00183 -0.00381 2.06310 A9 2.13349 -0.00014 0.00499 0.00179 0.00502 2.13852 A10 2.08504 0.00006 0.00124 -0.00018 0.00168 2.08671 A11 2.16402 -0.00029 -0.00070 -0.00091 -0.00441 2.15960 A12 2.03372 0.00023 -0.00064 0.00110 0.00267 2.03639 A13 2.10833 0.00002 -0.00025 0.00037 -0.00043 2.10791 A14 2.08905 -0.00002 0.00030 -0.00050 0.00007 2.08912 A15 2.08579 0.00000 -0.00004 0.00013 0.00036 2.08615 A16 2.09011 0.00001 -0.00042 -0.00002 -0.00038 2.08973 A17 2.09621 -0.00002 0.00049 -0.00030 0.00016 2.09637 A18 2.09686 0.00000 -0.00007 0.00032 0.00022 2.09708 A19 1.96022 0.00000 0.01318 0.00412 0.01589 1.97611 A20 1.91779 -0.00007 -0.00479 -0.00147 -0.00597 1.91182 A21 1.94665 0.00007 -0.00274 -0.00222 -0.00453 1.94212 A22 1.87524 0.00005 -0.00207 0.00117 -0.00067 1.87457 A23 1.90416 0.00001 -0.00345 -0.00088 -0.00371 1.90045 A24 1.85551 -0.00007 -0.00086 -0.00087 -0.00193 1.85358 A25 2.01419 0.00041 -0.00635 -0.00063 -0.01099 2.00321 A26 1.94657 -0.00002 0.00467 -0.00018 0.00559 1.95216 A27 1.92833 -0.00008 -0.00493 0.00071 -0.00346 1.92487 A28 1.78496 -0.00019 -0.00074 -0.00161 -0.00104 1.78392 A29 1.87104 -0.00009 0.00756 0.00309 0.01187 1.88290 A30 1.91169 -0.00005 0.00045 -0.00151 -0.00131 1.91038 A31 1.68382 -0.00005 0.00030 0.00165 -0.00012 1.68370 A32 1.88338 0.00001 0.00165 0.00023 0.00149 1.88487 A33 1.92757 -0.00001 -0.01384 -0.00102 -0.01440 1.91317 A34 2.07395 0.00011 -0.01954 -0.00205 -0.02484 2.04911 D1 -0.00047 -0.00002 0.00045 -0.00039 0.00003 -0.00044 D2 3.13694 0.00003 0.00134 0.00001 0.00136 3.13831 D3 -3.14022 -0.00001 0.00015 0.00037 0.00049 -3.13972 D4 -0.00280 0.00004 0.00104 0.00077 0.00182 -0.00098 D5 -0.00553 0.00001 -0.00239 0.00219 -0.00023 -0.00576 D6 3.14035 0.00001 -0.00360 0.00196 -0.00162 3.13873 D7 3.13422 0.00000 -0.00209 0.00143 -0.00069 3.13352 D8 -0.00308 0.00000 -0.00329 0.00120 -0.00209 -0.00517 D9 0.00624 0.00001 0.00332 -0.00283 0.00057 0.00681 D10 -3.11856 0.00003 0.01035 -0.00162 0.00875 -3.10981 D11 -3.13117 -0.00004 0.00243 -0.00323 -0.00076 -3.13193 D12 0.02721 -0.00002 0.00946 -0.00202 0.00742 0.03463 D13 -0.00599 0.00002 -0.00512 0.00422 -0.00097 -0.00696 D14 3.10346 0.00008 -0.00756 0.00447 -0.00321 3.10025 D15 3.11815 0.00000 -0.01247 0.00292 -0.00962 3.10853 D16 -0.05559 0.00006 -0.01492 0.00317 -0.01186 -0.06744 D17 -2.63830 -0.00013 -0.05653 -0.01777 -0.07465 -2.71295 D18 1.55860 -0.00015 -0.05924 -0.02091 -0.08006 1.47854 D19 -0.49446 -0.00006 -0.05341 -0.01754 -0.07119 -0.56566 D20 0.52059 -0.00011 -0.04925 -0.01650 -0.06611 0.45448 D21 -1.56569 -0.00013 -0.05196 -0.01964 -0.07152 -1.63721 D22 2.66443 -0.00004 -0.04613 -0.01626 -0.06265 2.60178 D23 0.00004 -0.00003 0.00324 -0.00247 0.00079 0.00083 D24 3.13667 0.00003 0.00709 -0.00361 0.00346 3.14013 D25 -3.11176 -0.00008 0.00549 -0.00266 0.00300 -3.10876 D26 0.02487 -0.00002 0.00935 -0.00381 0.00567 0.03054 D27 0.11329 0.00000 0.09755 0.01422 0.11162 0.22491 D28 2.14002 0.00001 0.09574 0.01158 0.10690 2.24693 D29 -2.01251 -0.00012 0.09610 0.01002 0.10665 -1.90587 D30 -3.05959 0.00005 0.09520 0.01444 0.10943 -2.95016 D31 -1.03285 0.00007 0.09339 0.01180 0.10471 -0.92814 D32 1.09780 -0.00006 0.09375 0.01024 0.10446 1.20225 D33 0.00576 0.00002 0.00054 -0.00076 -0.00018 0.00558 D34 -3.14013 0.00002 0.00174 -0.00052 0.00121 -3.13891 D35 -3.13088 -0.00004 -0.00331 0.00039 -0.00284 -3.13372 D36 0.00642 -0.00004 -0.00210 0.00062 -0.00145 0.00497 D37 -0.89366 0.00010 0.03643 0.01291 0.04967 -0.84398 D38 1.09529 0.00007 0.02195 0.01253 0.03441 1.12970 D39 1.21728 0.00005 0.03716 0.01438 0.05160 1.26887 D40 -3.07696 0.00002 0.02269 0.01401 0.03633 -3.04063 D41 -3.06125 0.00000 0.03329 0.01352 0.04712 -3.01414 D42 -1.07230 -0.00003 0.01881 0.01315 0.03185 -1.04045 D43 -0.72575 -0.00012 -0.10271 -0.01560 -0.11759 -0.84334 D44 -2.84232 -0.00018 -0.10452 -0.01393 -0.11784 -2.96015 D45 1.43055 -0.00001 -0.10760 -0.01272 -0.12052 1.31003 D46 1.04766 0.00001 0.03808 0.00220 0.03863 1.08629 D47 -0.90494 0.00003 0.03990 0.00149 0.04090 -0.86404 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.227164 0.001800 NO RMS Displacement 0.055197 0.001200 NO Predicted change in Energy=-3.730553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910943 -0.939633 0.105302 2 6 0 1.664356 -1.375236 0.550572 3 6 0 0.548752 -0.515889 0.523032 4 6 0 0.701244 0.791106 0.031954 5 6 0 1.963350 1.221521 -0.414900 6 6 0 3.063084 0.366247 -0.376848 7 1 0 3.765254 -1.614165 0.130096 8 1 0 1.551252 -2.392634 0.921550 9 6 0 -0.747918 -1.027470 1.051347 10 6 0 -0.431044 1.775350 -0.091115 11 1 0 2.083923 2.234761 -0.797663 12 1 0 4.035691 0.710657 -0.722888 13 16 0 -2.196679 -0.174397 0.348884 14 8 0 -1.626296 1.399286 0.589424 15 8 0 -2.242465 -0.466637 -1.084120 16 1 0 -0.186149 2.748958 0.384656 17 1 0 -0.684628 1.939428 -1.161176 18 1 0 -0.781533 -0.887388 2.152253 19 1 0 -0.852359 -2.115795 0.874994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393555 0.000000 3 C 2.435981 1.408477 0.000000 4 C 2.807777 2.426847 1.404510 0.000000 5 C 2.416430 2.786518 2.428868 1.406359 0.000000 6 C 1.400335 2.418535 2.812439 2.434320 1.393685 7 H 1.088786 2.155843 3.421475 3.896552 3.403674 8 H 2.150868 1.088814 2.164716 3.413224 3.875312 9 C 3.780210 2.488129 1.490700 2.538986 3.815601 10 C 4.310289 3.837793 2.566506 1.505310 2.478847 11 H 3.402365 3.876319 3.415708 2.164303 1.089816 12 H 2.162039 3.405272 3.900702 3.419765 2.156487 13 S 5.170370 4.048491 2.772064 3.070928 4.453964 14 O 5.127520 4.304401 2.898817 2.469432 3.731732 15 O 5.309997 4.331399 3.221220 3.390127 4.581115 16 H 4.824492 4.523369 3.349396 2.178313 2.755485 17 H 4.777143 4.408492 3.222789 2.159362 2.843256 18 H 4.222217 2.964077 2.135891 3.084094 4.309542 19 H 4.017242 2.643394 2.155618 3.402128 4.552991 6 7 8 9 10 6 C 0.000000 7 H 2.161497 0.000000 8 H 3.403366 2.476735 0.000000 9 C 4.301851 4.643451 2.677070 0.000000 10 C 3.778378 5.398765 4.725154 3.043259 0.000000 11 H 2.151089 4.301376 4.965100 4.698970 2.652420 12 H 1.088267 2.491087 4.301979 5.389982 4.635130 13 S 5.337049 6.137218 4.392665 1.822113 2.666942 14 O 4.898074 6.193600 4.958405 2.621844 1.425897 15 O 5.416898 6.235690 4.703665 2.666163 3.048575 16 H 4.100575 5.891963 5.453695 3.875754 1.110966 17 H 4.139495 5.839252 5.301290 3.701587 1.111871 18 H 4.769594 5.028975 3.036821 1.110291 3.499387 19 H 4.801910 4.704132 2.419949 1.107457 4.031362 11 12 13 14 15 11 H 0.000000 12 H 2.477475 0.000000 13 S 5.044023 6.385487 0.000000 14 O 4.048179 5.852731 1.691058 0.000000 15 O 5.108546 6.397793 1.463216 2.581101 0.000000 16 H 2.610653 4.817183 3.548171 1.984330 4.089718 17 H 2.807889 4.897284 3.005800 2.059877 2.867393 18 H 5.163396 5.833166 2.400653 2.895676 3.575677 19 H 5.508800 5.868142 2.419300 3.610585 2.913802 16 17 18 19 16 H 0.000000 17 H 1.814778 0.000000 18 H 4.086794 4.356500 0.000000 19 H 4.934581 4.540811 1.773526 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949479 -0.859589 0.137323 2 6 0 -1.711888 -1.443655 -0.125795 3 6 0 -0.554622 -0.651597 -0.256893 4 6 0 -0.656452 0.741620 -0.111203 5 6 0 -1.909858 1.321705 0.153975 6 6 0 -3.050688 0.530315 0.274663 7 1 0 -3.836418 -1.482982 0.238187 8 1 0 -1.638624 -2.525131 -0.228548 9 6 0 0.732022 -1.331913 -0.579232 10 6 0 0.520493 1.677597 -0.179820 11 1 0 -1.991227 2.402397 0.268799 12 1 0 -4.015988 0.990071 0.477509 13 16 0 2.196673 -0.392009 -0.039352 14 8 0 1.718599 1.094800 -0.687829 15 8 0 2.174504 -0.320502 1.421947 16 1 0 0.344482 2.511692 -0.892246 17 1 0 0.742882 2.091829 0.827757 18 1 0 0.813286 -1.471415 -1.677722 19 1 0 0.772850 -2.345611 -0.135147 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1388945 0.7414939 0.6202823 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 343.3997555729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008408 -0.003108 -0.000246 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779737165874E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108372 0.000217112 -0.000145448 2 6 0.000010525 -0.000006979 0.000051925 3 6 -0.000242536 -0.000241896 0.000393088 4 6 0.000469351 0.000425107 -0.000268758 5 6 0.000057156 -0.000236615 0.000017944 6 6 -0.000073203 -0.000230037 0.000150818 7 1 -0.000007489 0.000033649 0.000017777 8 1 0.000030851 0.000046800 0.000051708 9 6 0.000344280 -0.000529157 -0.000045107 10 6 0.000613498 0.000452575 -0.000044328 11 1 -0.000015502 -0.000047779 -0.000015576 12 1 -0.000019983 -0.000040476 -0.000025635 13 16 0.000010783 0.000737079 0.000747467 14 8 -0.001022106 -0.000523441 -0.000055477 15 8 -0.000049201 -0.000294904 -0.000407404 16 1 0.000043268 0.000080745 -0.000032422 17 1 -0.000124890 0.000212857 -0.000125077 18 1 -0.000014290 -0.000113428 -0.000190140 19 1 0.000097860 0.000058785 -0.000075354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022106 RMS 0.000290138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000954799 RMS 0.000169345 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -2.49D-05 DEPred=-3.73D-05 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 7.1053D-01 1.1923D+00 Trust test= 6.67D-01 RLast= 3.97D-01 DXMaxT set to 7.11D-01 ITU= 1 1 1 0 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00462 0.01410 0.01594 0.01767 Eigenvalues --- 0.02008 0.02111 0.02120 0.02120 0.02129 Eigenvalues --- 0.02497 0.04361 0.05826 0.06485 0.06758 Eigenvalues --- 0.07132 0.10222 0.11004 0.11968 0.12306 Eigenvalues --- 0.15021 0.15986 0.16001 0.16003 0.16020 Eigenvalues --- 0.19339 0.21276 0.22001 0.22350 0.22743 Eigenvalues --- 0.23861 0.24738 0.31895 0.32637 0.32785 Eigenvalues --- 0.33187 0.33393 0.34704 0.34870 0.34952 Eigenvalues --- 0.35000 0.35095 0.37403 0.40574 0.41708 Eigenvalues --- 0.43899 0.45837 0.46146 0.46766 0.51857 Eigenvalues --- 0.92123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.37776423D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14198 -0.42661 -0.42467 0.51173 0.19756 Iteration 1 RMS(Cart)= 0.03367508 RMS(Int)= 0.00125739 Iteration 2 RMS(Cart)= 0.00110899 RMS(Int)= 0.00087420 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00087420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63344 -0.00016 0.00013 -0.00008 -0.00019 2.63324 R2 2.64625 -0.00032 -0.00067 -0.00011 -0.00118 2.64507 R3 2.05751 -0.00003 0.00004 -0.00003 0.00002 2.05752 R4 2.66164 -0.00010 -0.00089 0.00022 -0.00052 2.66111 R5 2.05756 -0.00003 -0.00008 -0.00001 -0.00010 2.05746 R6 2.65414 0.00055 0.00096 0.00043 0.00197 2.65611 R7 2.81701 -0.00022 -0.00234 0.00109 -0.00176 2.81525 R8 2.65763 -0.00009 -0.00060 0.00001 -0.00035 2.65728 R9 2.84462 0.00048 -0.00041 -0.00029 0.00000 2.84463 R10 2.63368 -0.00005 0.00034 -0.00022 -0.00004 2.63365 R11 2.05945 -0.00004 -0.00010 0.00004 -0.00007 2.05939 R12 2.05653 -0.00002 0.00001 -0.00001 0.00001 2.05653 R13 3.44329 0.00027 0.00203 0.00044 0.00189 3.44518 R14 2.09815 -0.00020 -0.00133 -0.00001 -0.00133 2.09681 R15 2.09279 -0.00005 -0.00076 0.00033 -0.00043 2.09236 R16 2.69456 0.00095 0.00200 0.00050 0.00304 2.69760 R17 2.09942 0.00007 -0.00015 0.00047 0.00032 2.09974 R18 2.10113 0.00018 -0.00012 0.00011 -0.00001 2.10113 R19 3.19564 -0.00017 -0.00629 -0.00051 -0.00696 3.18867 R20 2.76508 0.00046 -0.00095 0.00038 -0.00057 2.76451 A1 2.09290 0.00007 0.00003 0.00006 -0.00006 2.09283 A2 2.09551 -0.00002 0.00000 -0.00008 -0.00001 2.09550 A3 2.09478 -0.00005 -0.00003 0.00002 0.00007 2.09485 A4 2.10781 0.00000 -0.00056 0.00014 -0.00001 2.10779 A5 2.08733 -0.00001 0.00033 -0.00019 -0.00007 2.08726 A6 2.08804 0.00001 0.00024 0.00005 0.00008 2.08813 A7 2.08129 0.00000 0.00104 -0.00033 0.00060 2.08189 A8 2.06310 -0.00028 0.00289 -0.00086 0.00033 2.06342 A9 2.13852 0.00028 -0.00388 0.00124 -0.00078 2.13774 A10 2.08671 -0.00021 -0.00095 0.00003 -0.00161 2.08510 A11 2.15960 -0.00011 -0.00052 0.00003 0.00260 2.16220 A12 2.03639 0.00032 0.00172 -0.00004 -0.00075 2.03564 A13 2.10791 0.00005 0.00011 0.00011 0.00082 2.10872 A14 2.08912 -0.00003 0.00000 0.00007 -0.00023 2.08890 A15 2.08615 -0.00002 -0.00011 -0.00018 -0.00059 2.08556 A16 2.08973 0.00009 0.00035 -0.00001 0.00028 2.09001 A17 2.09637 -0.00007 -0.00023 0.00012 -0.00008 2.09629 A18 2.09708 -0.00002 -0.00012 -0.00011 -0.00020 2.09688 A19 1.97611 -0.00004 -0.00796 0.00094 -0.00564 1.97047 A20 1.91182 -0.00003 0.00316 0.00057 0.00340 1.91521 A21 1.94212 0.00000 0.00157 -0.00034 0.00084 1.94296 A22 1.87457 -0.00003 0.00263 -0.00067 0.00179 1.87635 A23 1.90045 0.00011 0.00110 -0.00038 0.00007 1.90052 A24 1.85358 0.00000 -0.00006 -0.00021 -0.00008 1.85349 A25 2.00321 -0.00023 0.00915 -0.00140 0.01217 2.01538 A26 1.95216 0.00009 -0.00449 0.00093 -0.00475 1.94741 A27 1.92487 0.00015 0.00335 0.00027 0.00274 1.92762 A28 1.78392 0.00016 0.00145 0.00064 0.00068 1.78460 A29 1.88290 -0.00006 -0.00927 -0.00012 -0.01078 1.87212 A30 1.91038 -0.00012 -0.00082 -0.00031 -0.00085 1.90953 A31 1.68370 0.00019 0.00440 0.00097 0.00748 1.69118 A32 1.88487 -0.00021 -0.00101 -0.00141 -0.00201 1.88286 A33 1.91317 0.00005 0.00695 0.00095 0.00740 1.92057 A34 2.04911 0.00013 0.01918 0.00033 0.02306 2.07217 D1 -0.00044 0.00002 -0.00193 0.00082 -0.00108 -0.00151 D2 3.13831 0.00002 -0.00173 0.00051 -0.00122 3.13708 D3 -3.13972 0.00000 -0.00101 0.00006 -0.00091 -3.14063 D4 -0.00098 0.00001 -0.00081 -0.00024 -0.00106 -0.00204 D5 -0.00576 0.00000 0.00228 -0.00049 0.00182 -0.00395 D6 3.13873 0.00002 0.00258 -0.00007 0.00250 3.14123 D7 3.13352 0.00002 0.00136 0.00026 0.00165 3.13518 D8 -0.00517 0.00003 0.00166 0.00068 0.00233 -0.00284 D9 0.00681 -0.00003 -0.00131 -0.00054 -0.00195 0.00487 D10 -3.10981 -0.00005 -0.00630 -0.00315 -0.00947 -3.11928 D11 -3.13193 -0.00004 -0.00151 -0.00024 -0.00180 -3.13373 D12 0.03463 -0.00005 -0.00650 -0.00285 -0.00932 0.02531 D13 -0.00696 0.00003 0.00415 -0.00005 0.00419 -0.00276 D14 3.10025 0.00000 0.01386 0.00056 0.01459 3.11484 D15 3.10853 0.00003 0.00937 0.00265 0.01207 3.12060 D16 -0.06744 0.00000 0.01907 0.00325 0.02246 -0.04498 D17 -2.71295 -0.00013 0.03835 -0.00594 0.03283 -2.68012 D18 1.47854 -0.00004 0.03807 -0.00611 0.03190 1.51044 D19 -0.56566 -0.00001 0.03512 -0.00600 0.02939 -0.53627 D20 0.45448 -0.00014 0.03318 -0.00862 0.02504 0.47952 D21 -1.63721 -0.00005 0.03291 -0.00878 0.02410 -1.61311 D22 2.60178 -0.00002 0.02995 -0.00868 0.02159 2.62336 D23 0.00083 -0.00001 -0.00385 0.00037 -0.00350 -0.00267 D24 3.14013 -0.00004 -0.00384 0.00068 -0.00314 3.13699 D25 -3.10876 0.00003 -0.01282 -0.00020 -0.01323 -3.12199 D26 0.03054 0.00000 -0.01281 0.00011 -0.01286 0.01768 D27 0.22491 -0.00012 -0.09016 0.00366 -0.08646 0.13845 D28 2.24693 0.00000 -0.08542 0.00420 -0.08080 2.16613 D29 -1.90587 0.00001 -0.08724 0.00463 -0.08323 -1.98910 D30 -2.95016 -0.00016 -0.08076 0.00426 -0.07635 -3.02651 D31 -0.92814 -0.00004 -0.07602 0.00479 -0.07069 -0.99883 D32 1.20225 -0.00003 -0.07784 0.00523 -0.07312 1.12913 D33 0.00558 -0.00001 0.00062 -0.00010 0.00048 0.00606 D34 -3.13891 -0.00002 0.00031 -0.00052 -0.00020 -3.13911 D35 -3.13372 0.00002 0.00061 -0.00041 0.00011 -3.13361 D36 0.00497 0.00000 0.00030 -0.00083 -0.00057 0.00440 D37 -0.84398 0.00013 -0.02040 0.00689 -0.01382 -0.85780 D38 1.12970 0.00020 -0.01134 0.00794 -0.00332 1.12639 D39 1.26887 0.00004 -0.01958 0.00774 -0.01185 1.25702 D40 -3.04063 0.00011 -0.01052 0.00879 -0.00135 -3.04198 D41 -3.01414 0.00007 -0.01768 0.00695 -0.01099 -3.02512 D42 -1.04045 0.00015 -0.00862 0.00800 -0.00049 -1.04093 D43 -0.84334 0.00018 0.10006 -0.00499 0.09438 -0.74896 D44 -2.96015 0.00008 0.09965 -0.00580 0.09320 -2.86695 D45 1.31003 0.00017 0.10349 -0.00570 0.09804 1.40807 D46 1.08629 -0.00012 -0.04696 0.00029 -0.04499 1.04129 D47 -0.86404 0.00002 -0.04974 0.00116 -0.04805 -0.91209 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.159370 0.001800 NO RMS Displacement 0.033784 0.001200 NO Predicted change in Energy=-5.807816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906133 -0.942425 0.098793 2 6 0 1.662195 -1.372885 0.555994 3 6 0 0.548263 -0.511730 0.531584 4 6 0 0.699386 0.793858 0.033406 5 6 0 1.958669 1.216865 -0.427675 6 6 0 3.056659 0.359226 -0.393378 7 1 0 3.759534 -1.618175 0.122082 8 1 0 1.550011 -2.387804 0.933827 9 6 0 -0.747789 -1.021059 1.060958 10 6 0 -0.426320 1.787737 -0.071265 11 1 0 2.078856 2.226969 -0.818658 12 1 0 4.026769 0.698885 -0.750943 13 16 0 -2.192188 -0.195306 0.315588 14 8 0 -1.655513 1.389269 0.535431 15 8 0 -2.211955 -0.524715 -1.109622 16 1 0 -0.191253 2.729800 0.468991 17 1 0 -0.643689 2.017498 -1.137197 18 1 0 -0.796483 -0.854003 2.156814 19 1 0 -0.842510 -2.113937 0.910623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393452 0.000000 3 C 2.435643 1.408201 0.000000 4 C 2.808681 2.427936 1.405553 0.000000 5 C 2.416069 2.786091 2.428469 1.406173 0.000000 6 C 1.399710 2.417860 2.811792 2.434705 1.393665 7 H 1.088794 2.155755 3.421137 3.897470 3.403350 8 H 2.150690 1.088763 2.164476 3.414278 3.874832 9 C 3.779298 2.487327 1.489767 2.538524 3.814348 10 C 4.311374 3.839906 2.569199 1.505312 2.478123 11 H 3.401642 3.875851 3.415603 2.163968 1.089782 12 H 2.161429 3.404633 3.900060 3.419898 2.156350 13 S 5.157332 4.037420 2.767102 3.069084 4.447053 14 O 5.141601 4.317071 2.910402 2.480341 3.744277 15 O 5.275374 4.301477 3.211312 3.394268 4.570805 16 H 4.818307 4.502761 3.325405 2.175050 2.777616 17 H 4.784355 4.436067 3.256159 2.161355 2.813663 18 H 4.237055 2.979424 2.137023 3.076026 4.308009 19 H 4.010465 2.635994 2.155223 3.406204 4.553228 6 7 8 9 10 6 C 0.000000 7 H 2.160982 0.000000 8 H 3.402593 2.476540 0.000000 9 C 4.300478 4.642629 2.676573 0.000000 10 C 3.778299 5.399906 4.727710 3.045424 0.000000 11 H 2.150681 4.300558 4.964576 4.698146 2.650930 12 H 1.088271 2.490452 4.301212 5.388655 4.634389 13 S 5.325462 6.122499 4.381019 1.823111 2.683357 14 O 4.912051 6.207923 4.969948 2.628654 1.427506 15 O 5.390051 6.194468 4.668958 2.664874 3.100663 16 H 4.112449 5.885061 5.425675 3.837851 1.111133 17 H 4.122585 5.847416 5.339302 3.751740 1.111868 18 H 4.777250 5.047910 3.058477 1.109585 3.475651 19 H 4.797966 4.695358 2.408256 1.107229 4.044797 11 12 13 14 15 11 H 0.000000 12 H 2.476690 0.000000 13 S 5.039420 6.372793 0.000000 14 O 4.059657 5.866832 1.687373 0.000000 15 O 5.105633 6.367694 1.462916 2.584407 0.000000 16 H 2.657871 4.837827 3.547326 1.986327 4.143323 17 H 2.749108 4.868378 3.066747 2.053325 2.987150 18 H 5.158818 5.842112 2.402496 2.898117 3.575135 19 H 5.510741 5.863672 2.420092 3.615825 2.912455 16 17 18 19 16 H 0.000000 17 H 1.814363 0.000000 18 H 4.007330 4.372571 0.000000 19 H 4.907236 4.615393 1.772723 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940831 -0.866214 0.138927 2 6 0 -1.704402 -1.442621 -0.145167 3 6 0 -0.551775 -0.645005 -0.280402 4 6 0 -0.656541 0.747406 -0.119796 5 6 0 -1.908777 1.318125 0.169183 6 6 0 -3.044989 0.520897 0.294689 7 1 0 -3.824493 -1.493908 0.241955 8 1 0 -1.628563 -2.522533 -0.261107 9 6 0 0.735306 -1.317426 -0.613086 10 6 0 0.511532 1.692737 -0.208795 11 1 0 -1.993280 2.396881 0.298679 12 1 0 -4.009086 0.974498 0.516266 13 16 0 2.191932 -0.391335 -0.026294 14 8 0 1.739797 1.111508 -0.646185 15 8 0 2.147988 -0.364377 1.435714 16 1 0 0.340325 2.483266 -0.970613 17 1 0 0.703809 2.166535 0.778522 18 1 0 0.828729 -1.424185 -1.713565 19 1 0 0.772236 -2.343637 -0.198982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1199037 0.7436297 0.6217560 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 343.2878707316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005135 0.001263 -0.000175 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779751159258E-01 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067090 -0.000123541 0.000014878 2 6 -0.000045077 -0.000020013 0.000036409 3 6 -0.000115734 0.000374300 -0.000284619 4 6 -0.000291611 -0.000400598 0.000591567 5 6 -0.000064261 0.000085178 0.000002539 6 6 0.000054525 0.000081752 -0.000073738 7 1 0.000011857 -0.000010234 0.000006324 8 1 0.000011149 -0.000012943 0.000048198 9 6 0.000116110 0.000130163 0.000050923 10 6 -0.000256178 -0.000268897 -0.000465361 11 1 -0.000008458 0.000029066 -0.000028498 12 1 0.000011678 0.000005721 -0.000029257 13 16 0.000126667 0.000915636 -0.000208996 14 8 0.000377484 -0.000534110 0.000514945 15 8 0.000035273 -0.000295880 -0.000099488 16 1 -0.000071607 0.000065270 0.000073910 17 1 0.000053500 0.000037540 -0.000078255 18 1 -0.000016703 -0.000046362 -0.000016143 19 1 0.000004296 -0.000012048 -0.000055337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915636 RMS 0.000229196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545724 RMS 0.000113564 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.40D-06 DEPred=-5.81D-06 R= 2.41D-01 Trust test= 2.41D-01 RLast= 2.76D-01 DXMaxT set to 7.11D-01 ITU= 0 1 1 1 0 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00391 0.01354 0.01604 0.01801 Eigenvalues --- 0.01991 0.02100 0.02118 0.02122 0.02133 Eigenvalues --- 0.02553 0.04480 0.05847 0.06701 0.07004 Eigenvalues --- 0.07084 0.10165 0.10939 0.12052 0.12386 Eigenvalues --- 0.14948 0.15996 0.16002 0.16005 0.16020 Eigenvalues --- 0.19592 0.21470 0.22002 0.22434 0.22730 Eigenvalues --- 0.24216 0.24730 0.32190 0.32556 0.32670 Eigenvalues --- 0.33010 0.33188 0.34573 0.34880 0.34942 Eigenvalues --- 0.34999 0.35057 0.37915 0.41626 0.42111 Eigenvalues --- 0.44188 0.44988 0.45841 0.46666 0.55087 Eigenvalues --- 0.91625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.56175735D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19690 0.45044 -1.09703 0.29519 0.15451 Iteration 1 RMS(Cart)= 0.02573634 RMS(Int)= 0.00044113 Iteration 2 RMS(Cart)= 0.00053274 RMS(Int)= 0.00012130 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00012130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 0.00008 0.00071 -0.00067 0.00001 2.63326 R2 2.64507 0.00013 0.00043 -0.00025 0.00015 2.64522 R3 2.05752 0.00002 0.00010 -0.00014 -0.00003 2.05749 R4 2.66111 0.00007 0.00087 -0.00074 0.00014 2.66125 R5 2.05746 0.00003 0.00018 -0.00017 0.00001 2.05747 R6 2.65611 -0.00050 -0.00024 -0.00044 -0.00068 2.65543 R7 2.81525 -0.00021 0.00160 -0.00045 0.00100 2.81625 R8 2.65728 0.00004 -0.00009 -0.00001 -0.00008 2.65721 R9 2.84463 -0.00019 -0.00041 0.00007 -0.00022 2.84441 R10 2.63365 0.00007 0.00056 -0.00058 -0.00003 2.63361 R11 2.05939 0.00004 0.00002 0.00003 0.00005 2.05944 R12 2.05653 0.00002 0.00008 -0.00008 0.00000 2.05653 R13 3.44518 -0.00004 -0.00124 0.00022 -0.00114 3.44404 R14 2.09681 -0.00002 0.00014 0.00005 0.00019 2.09700 R15 2.09236 0.00002 0.00060 0.00021 0.00081 2.09317 R16 2.69760 -0.00031 -0.00126 -0.00016 -0.00127 2.69633 R17 2.09974 0.00008 -0.00029 0.00025 -0.00004 2.09969 R18 2.10113 0.00007 0.00061 -0.00042 0.00019 2.10131 R19 3.18867 -0.00055 0.00242 -0.00080 0.00167 3.19035 R20 2.76451 0.00016 0.00090 0.00017 0.00107 2.76558 A1 2.09283 -0.00008 -0.00015 0.00012 -0.00005 2.09278 A2 2.09550 0.00004 0.00018 -0.00024 -0.00004 2.09546 A3 2.09485 0.00004 -0.00004 0.00012 0.00009 2.09494 A4 2.10779 -0.00001 0.00019 0.00014 0.00035 2.10814 A5 2.08726 0.00000 -0.00027 -0.00004 -0.00032 2.08694 A6 2.08813 0.00001 0.00008 -0.00010 -0.00003 2.08810 A7 2.08189 0.00007 -0.00050 -0.00009 -0.00057 2.08132 A8 2.06342 0.00002 -0.00180 -0.00085 -0.00275 2.06068 A9 2.13774 -0.00010 0.00224 0.00095 0.00327 2.14101 A10 2.08510 0.00007 0.00062 0.00006 0.00059 2.08570 A11 2.16220 0.00013 -0.00202 0.00019 -0.00146 2.16075 A12 2.03564 -0.00020 0.00128 -0.00024 0.00079 2.03644 A13 2.10872 0.00000 -0.00002 -0.00008 -0.00004 2.10868 A14 2.08890 -0.00001 -0.00019 0.00022 0.00000 2.08890 A15 2.08556 0.00001 0.00020 -0.00014 0.00004 2.08560 A16 2.09001 -0.00006 -0.00014 -0.00013 -0.00027 2.08974 A17 2.09629 0.00004 -0.00006 0.00024 0.00019 2.09648 A18 2.09688 0.00002 0.00020 -0.00011 0.00008 2.09696 A19 1.97047 -0.00006 0.00612 0.00073 0.00682 1.97729 A20 1.91521 0.00004 -0.00201 0.00041 -0.00159 1.91363 A21 1.94296 0.00000 -0.00205 -0.00086 -0.00291 1.94005 A22 1.87635 0.00002 -0.00051 0.00001 -0.00050 1.87585 A23 1.90052 0.00001 -0.00117 -0.00054 -0.00170 1.89882 A24 1.85349 0.00000 -0.00075 0.00026 -0.00049 1.85300 A25 2.01538 -0.00006 -0.00640 -0.00098 -0.00672 2.00865 A26 1.94741 0.00000 0.00225 0.00071 0.00278 1.95018 A27 1.92762 0.00006 -0.00044 0.00025 -0.00031 1.92731 A28 1.78460 -0.00007 -0.00057 0.00016 -0.00061 1.78399 A29 1.87212 0.00009 0.00624 -0.00025 0.00578 1.87791 A30 1.90953 -0.00001 -0.00083 0.00011 -0.00068 1.90884 A31 1.69118 -0.00003 -0.00061 0.00090 0.00054 1.69171 A32 1.88286 -0.00015 0.00019 -0.00139 -0.00115 1.88171 A33 1.92057 0.00024 -0.00413 0.00066 -0.00351 1.91706 A34 2.07217 -0.00006 -0.01082 -0.00022 -0.01038 2.06179 D1 -0.00151 0.00001 0.00068 -0.00017 0.00051 -0.00100 D2 3.13708 0.00001 0.00072 0.00025 0.00097 3.13806 D3 -3.14063 0.00001 0.00054 -0.00007 0.00047 -3.14016 D4 -0.00204 0.00001 0.00058 0.00035 0.00094 -0.00110 D5 -0.00395 0.00002 0.00028 0.00069 0.00097 -0.00298 D6 3.14123 0.00002 0.00005 0.00020 0.00025 3.14147 D7 3.13518 0.00002 0.00042 0.00058 0.00100 3.13618 D8 -0.00284 0.00001 0.00019 0.00010 0.00028 -0.00256 D9 0.00487 -0.00003 -0.00129 -0.00076 -0.00205 0.00282 D10 -3.11928 -0.00001 0.00129 -0.00090 0.00039 -3.11889 D11 -3.13373 -0.00004 -0.00133 -0.00118 -0.00251 -3.13624 D12 0.02531 -0.00002 0.00125 -0.00132 -0.00007 0.02524 D13 -0.00276 0.00003 0.00094 0.00116 0.00210 -0.00067 D14 3.11484 -0.00002 -0.00263 0.00128 -0.00135 3.11349 D15 3.12060 0.00001 -0.00182 0.00129 -0.00052 3.12008 D16 -0.04498 -0.00004 -0.00539 0.00141 -0.00397 -0.04895 D17 -2.68012 -0.00002 -0.03083 -0.00577 -0.03658 -2.71670 D18 1.51044 -0.00002 -0.03279 -0.00654 -0.03933 1.47111 D19 -0.53627 -0.00004 -0.02938 -0.00660 -0.03599 -0.57226 D20 0.47952 0.00000 -0.02811 -0.00591 -0.03401 0.44550 D21 -1.61311 0.00000 -0.03007 -0.00668 -0.03676 -1.64987 D22 2.62336 -0.00002 -0.02667 -0.00674 -0.03342 2.58994 D23 -0.00267 0.00000 0.00001 -0.00065 -0.00065 -0.00332 D24 3.13699 -0.00003 -0.00060 0.00041 -0.00018 3.13681 D25 -3.12199 0.00004 0.00337 -0.00077 0.00259 -3.11940 D26 0.01768 0.00001 0.00277 0.00029 0.00305 0.02073 D27 0.13845 0.00009 0.04789 0.00396 0.05187 0.19032 D28 2.16613 -0.00005 0.04447 0.00402 0.04855 2.21468 D29 -1.98910 -0.00003 0.04464 0.00482 0.04937 -1.93973 D30 -3.02651 0.00005 0.04441 0.00408 0.04851 -2.97800 D31 -0.99883 -0.00010 0.04099 0.00414 0.04520 -0.95364 D32 1.12913 -0.00007 0.04116 0.00494 0.04601 1.17515 D33 0.00606 -0.00002 -0.00062 -0.00027 -0.00090 0.00516 D34 -3.13911 -0.00002 -0.00039 0.00022 -0.00018 -3.13929 D35 -3.13361 0.00001 -0.00002 -0.00134 -0.00137 -3.13497 D36 0.00440 0.00001 0.00021 -0.00085 -0.00064 0.00376 D37 -0.85780 -0.00010 0.02107 0.00478 0.02579 -0.83201 D38 1.12639 0.00011 0.01641 0.00548 0.02189 1.14828 D39 1.25702 -0.00008 0.02202 0.00575 0.02773 1.28475 D40 -3.04198 0.00013 0.01736 0.00645 0.02383 -3.01815 D41 -3.02512 -0.00007 0.02029 0.00578 0.02604 -2.99908 D42 -1.04093 0.00014 0.01563 0.00648 0.02214 -1.01879 D43 -0.74896 -0.00020 -0.05086 -0.00442 -0.05542 -0.80438 D44 -2.86695 -0.00011 -0.04980 -0.00487 -0.05479 -2.92174 D45 1.40807 -0.00010 -0.05105 -0.00497 -0.05599 1.35208 D46 1.04129 0.00018 0.01727 0.00046 0.01790 1.05919 D47 -0.91209 0.00028 0.01843 0.00141 0.01989 -0.89220 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.102747 0.001800 NO RMS Displacement 0.025736 0.001200 NO Predicted change in Energy=-1.653160D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.911087 -0.938448 0.109061 2 6 0 1.665130 -1.371253 0.558506 3 6 0 0.549020 -0.513084 0.525687 4 6 0 0.701210 0.792626 0.029172 5 6 0 1.962291 1.218427 -0.424237 6 6 0 3.061906 0.363192 -0.383273 7 1 0 3.765767 -1.612307 0.138564 8 1 0 1.553247 -2.385859 0.937277 9 6 0 -0.747687 -1.028834 1.048690 10 6 0 -0.427440 1.781933 -0.085008 11 1 0 2.082710 2.228979 -0.814069 12 1 0 4.033428 0.704837 -0.735060 13 16 0 -2.197848 -0.176866 0.346749 14 8 0 -1.635870 1.399364 0.570127 15 8 0 -2.251136 -0.487312 -1.082434 16 1 0 -0.183541 2.743937 0.414620 17 1 0 -0.670006 1.972352 -1.153357 18 1 0 -0.784568 -0.897263 2.149929 19 1 0 -0.848921 -2.116353 0.864409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393460 0.000000 3 C 2.435955 1.408274 0.000000 4 C 2.808302 2.427284 1.405193 0.000000 5 C 2.415933 2.785773 2.428543 1.406133 0.000000 6 C 1.399788 2.417898 2.812235 2.434627 1.393649 7 H 1.088776 2.155721 3.421347 3.897073 3.403281 8 H 2.150504 1.088766 2.164525 3.413706 3.874521 9 C 3.778585 2.485804 1.490295 2.540952 3.816239 10 C 4.310905 3.838690 2.567785 1.505197 2.478595 11 H 3.401613 3.875565 3.415561 2.163956 1.089809 12 H 2.161614 3.404746 3.900502 3.419859 2.156384 13 S 5.170854 4.048951 2.773147 3.073322 4.455112 14 O 5.133495 4.309647 2.903993 2.474411 3.737414 15 O 5.317117 4.337185 3.229177 3.404447 4.593009 16 H 4.819756 4.513655 3.340234 2.176917 2.763233 17 H 4.784421 4.423011 3.237685 2.161102 2.833550 18 H 4.221931 2.959445 2.136402 3.092066 4.318300 19 H 4.011941 2.639925 2.153936 3.400395 4.547997 6 7 8 9 10 6 C 0.000000 7 H 2.161095 0.000000 8 H 3.402527 2.476200 0.000000 9 C 4.301309 4.641125 2.673617 0.000000 10 C 3.778535 5.399429 4.726381 3.047661 0.000000 11 H 2.150713 4.300659 4.964300 4.700464 2.651836 12 H 1.088269 2.490787 4.301210 5.389475 4.634873 13 S 5.337566 6.137470 4.393073 1.822509 2.675378 14 O 4.904256 6.199523 4.963183 2.629456 1.426837 15 O 5.425919 6.241760 4.707127 2.663699 3.077369 16 H 4.103353 5.886434 5.440994 3.867054 1.111111 17 H 4.136374 5.847642 5.320490 3.723192 1.111966 18 H 4.775063 5.026174 3.025198 1.109684 3.507218 19 H 4.795771 4.698537 2.418337 1.107657 4.034311 11 12 13 14 15 11 H 0.000000 12 H 2.476802 0.000000 13 S 5.045668 6.385649 0.000000 14 O 4.053652 5.858910 1.688259 0.000000 15 O 5.121765 6.406062 1.463482 2.582452 0.000000 16 H 2.628831 4.823123 3.548680 1.985275 4.117899 17 H 2.785394 4.889157 3.033769 2.057087 2.924884 18 H 5.174935 5.839775 2.401623 2.914617 3.573101 19 H 5.503967 5.861292 2.418509 3.614714 2.900031 16 17 18 19 16 H 0.000000 17 H 1.813986 0.000000 18 H 4.078097 4.377159 0.000000 19 H 4.926201 4.562992 1.772817 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949389 -0.862444 0.134481 2 6 0 -1.711585 -1.443077 -0.134659 3 6 0 -0.555342 -0.649226 -0.261689 4 6 0 -0.658970 0.743958 -0.110480 5 6 0 -1.912365 1.319406 0.163509 6 6 0 -3.051703 0.525708 0.282713 7 1 0 -3.835489 -1.487598 0.231647 8 1 0 -1.637679 -2.523647 -0.245638 9 6 0 0.731560 -1.330459 -0.579156 10 6 0 0.513504 1.684446 -0.190520 11 1 0 -1.995394 2.399146 0.285789 12 1 0 -4.016705 0.982818 0.492839 13 16 0 2.196807 -0.389639 -0.041153 14 8 0 1.723802 1.102790 -0.672928 15 8 0 2.182818 -0.336839 1.421309 16 1 0 0.336793 2.500991 -0.923047 17 1 0 0.726788 2.124640 0.808083 18 1 0 0.814677 -1.478442 -1.675784 19 1 0 0.770875 -2.341157 -0.127660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1346038 0.7405507 0.6190762 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 343.2430214613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003529 -0.001442 -0.000156 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779996392587E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031304 -0.000078658 -0.000026052 2 6 0.000097495 -0.000085810 0.000040039 3 6 -0.000253899 0.000227141 -0.000070468 4 6 -0.000122406 -0.000226191 0.000339379 5 6 0.000016757 0.000081910 0.000022575 6 6 0.000046331 0.000034981 -0.000032925 7 1 0.000017604 -0.000003020 0.000005604 8 1 0.000005169 -0.000028250 0.000022400 9 6 0.000221125 -0.000095638 0.000043590 10 6 0.000007642 0.000085767 -0.000409135 11 1 -0.000017830 0.000009606 -0.000026538 12 1 0.000005288 -0.000009875 -0.000024182 13 16 0.000044664 0.000640801 -0.000092338 14 8 -0.000085455 -0.000421892 0.000309648 15 8 0.000014846 -0.000193086 -0.000023018 16 1 -0.000001625 0.000024596 0.000057241 17 1 0.000003753 0.000039491 -0.000061356 18 1 -0.000034267 -0.000008360 -0.000013232 19 1 0.000003503 0.000006486 -0.000061234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640801 RMS 0.000152963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326408 RMS 0.000065731 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -2.45D-05 DEPred=-1.65D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.1950D+00 5.6712D-01 Trust test= 1.48D+00 RLast= 1.89D-01 DXMaxT set to 7.11D-01 ITU= 1 0 1 1 1 0 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00329 0.01378 0.01596 0.01736 Eigenvalues --- 0.01974 0.02083 0.02118 0.02122 0.02129 Eigenvalues --- 0.02521 0.04433 0.05837 0.06209 0.06720 Eigenvalues --- 0.07101 0.10242 0.10977 0.12008 0.12161 Eigenvalues --- 0.14419 0.15987 0.16001 0.16004 0.16022 Eigenvalues --- 0.19453 0.21456 0.22002 0.22397 0.22729 Eigenvalues --- 0.24306 0.24640 0.32084 0.32279 0.32645 Eigenvalues --- 0.32913 0.33193 0.34506 0.34869 0.34933 Eigenvalues --- 0.35000 0.35033 0.37813 0.41149 0.41714 Eigenvalues --- 0.44110 0.44784 0.45897 0.46562 0.53805 Eigenvalues --- 0.91019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.23420948D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10963 -0.74444 -0.24077 -0.26401 0.13960 Iteration 1 RMS(Cart)= 0.02796082 RMS(Int)= 0.00053707 Iteration 2 RMS(Cart)= 0.00060375 RMS(Int)= 0.00024944 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00024944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63326 0.00005 0.00012 -0.00003 0.00016 2.63342 R2 2.64522 0.00007 -0.00003 0.00014 0.00023 2.64545 R3 2.05749 0.00002 -0.00001 0.00004 0.00003 2.05752 R4 2.66125 0.00019 0.00027 0.00062 0.00084 2.66209 R5 2.05747 0.00003 0.00003 0.00009 0.00012 2.05759 R6 2.65543 -0.00015 -0.00033 -0.00001 -0.00053 2.65490 R7 2.81625 -0.00016 0.00104 -0.00020 0.00093 2.81718 R8 2.65721 0.00007 -0.00017 0.00029 0.00005 2.65726 R9 2.84441 0.00004 -0.00036 0.00042 -0.00009 2.84432 R10 2.63361 0.00007 0.00006 0.00002 0.00014 2.63375 R11 2.05944 0.00002 0.00005 0.00003 0.00008 2.05953 R12 2.05653 0.00001 0.00002 -0.00001 0.00001 2.05654 R13 3.44404 0.00009 -0.00086 0.00050 -0.00025 3.44379 R14 2.09700 -0.00001 -0.00014 0.00019 0.00005 2.09705 R15 2.09317 0.00000 0.00087 0.00015 0.00102 2.09419 R16 2.69633 0.00012 -0.00084 0.00062 -0.00033 2.69600 R17 2.09969 0.00005 0.00008 -0.00009 -0.00001 2.09968 R18 2.10131 0.00006 0.00043 -0.00023 0.00020 2.10151 R19 3.19035 -0.00033 0.00021 0.00010 0.00040 3.19074 R20 2.76558 0.00006 0.00127 -0.00005 0.00122 2.76680 A1 2.09278 -0.00003 -0.00013 0.00000 -0.00008 2.09270 A2 2.09546 0.00002 0.00002 0.00000 0.00001 2.09547 A3 2.09494 0.00001 0.00010 -0.00001 0.00008 2.09502 A4 2.10814 -0.00001 0.00044 0.00012 0.00042 2.10856 A5 2.08694 0.00000 -0.00043 -0.00009 -0.00045 2.08649 A6 2.08810 0.00001 0.00000 -0.00003 0.00004 2.08813 A7 2.08132 0.00002 -0.00059 -0.00023 -0.00076 2.08056 A8 2.06068 -0.00001 -0.00338 -0.00039 -0.00322 2.05746 A9 2.14101 -0.00001 0.00396 0.00063 0.00397 2.14497 A10 2.08570 0.00001 0.00036 0.00008 0.00061 2.08631 A11 2.16075 0.00010 -0.00121 0.00044 -0.00164 2.15910 A12 2.03644 -0.00011 0.00079 -0.00053 0.00096 2.03740 A13 2.10868 0.00002 0.00019 0.00007 0.00009 2.10877 A14 2.08890 -0.00002 -0.00012 -0.00011 -0.00015 2.08875 A15 2.08560 0.00001 -0.00007 0.00004 0.00006 2.08566 A16 2.08974 -0.00001 -0.00026 -0.00003 -0.00027 2.08947 A17 2.09648 0.00000 0.00016 0.00001 0.00016 2.09664 A18 2.09696 0.00001 0.00010 0.00002 0.00011 2.09707 A19 1.97729 -0.00005 0.00710 0.00067 0.00722 1.98451 A20 1.91363 0.00003 -0.00118 0.00025 -0.00080 1.91282 A21 1.94005 0.00001 -0.00336 -0.00033 -0.00353 1.93652 A22 1.87585 -0.00002 -0.00027 -0.00050 -0.00071 1.87514 A23 1.89882 0.00002 -0.00196 -0.00066 -0.00236 1.89646 A24 1.85300 0.00001 -0.00070 0.00056 -0.00021 1.85280 A25 2.00865 -0.00013 -0.00591 -0.00096 -0.00802 2.00064 A26 1.95018 -0.00001 0.00244 -0.00033 0.00242 1.95261 A27 1.92731 0.00007 0.00031 0.00040 0.00093 1.92824 A28 1.78399 0.00001 -0.00071 -0.00006 -0.00037 1.78362 A29 1.87791 0.00006 0.00516 0.00037 0.00587 1.88378 A30 1.90884 -0.00001 -0.00119 0.00062 -0.00065 1.90820 A31 1.69171 0.00005 0.00188 0.00146 0.00266 1.69438 A32 1.88171 -0.00013 -0.00191 -0.00070 -0.00272 1.87899 A33 1.91706 0.00014 -0.00211 -0.00034 -0.00228 1.91478 A34 2.06179 -0.00003 -0.00778 -0.00076 -0.00945 2.05234 D1 -0.00100 0.00002 0.00060 0.00073 0.00132 0.00032 D2 3.13806 0.00001 0.00101 -0.00005 0.00098 3.13904 D3 -3.14016 0.00001 0.00048 0.00050 0.00097 -3.13919 D4 -0.00110 0.00000 0.00090 -0.00027 0.00063 -0.00047 D5 -0.00298 0.00000 0.00162 -0.00051 0.00109 -0.00189 D6 3.14147 0.00001 0.00104 -0.00003 0.00100 -3.14071 D7 3.13618 0.00001 0.00174 -0.00028 0.00144 3.13762 D8 -0.00256 0.00002 0.00115 0.00020 0.00136 -0.00120 D9 0.00282 -0.00002 -0.00330 0.00015 -0.00311 -0.00029 D10 -3.11889 -0.00002 -0.00230 -0.00026 -0.00252 -3.12140 D11 -3.13624 -0.00001 -0.00372 0.00093 -0.00277 -3.13901 D12 0.02524 -0.00001 -0.00271 0.00052 -0.00218 0.02306 D13 -0.00067 0.00000 0.00377 -0.00124 0.00249 0.00182 D14 3.11349 -0.00004 0.00154 -0.00204 -0.00057 3.11292 D15 3.12008 0.00000 0.00264 -0.00082 0.00177 3.12185 D16 -0.04895 -0.00004 0.00040 -0.00162 -0.00129 -0.05023 D17 -2.71670 -0.00003 -0.03782 -0.00405 -0.04202 -2.75872 D18 1.47111 0.00001 -0.04133 -0.00402 -0.04534 1.42577 D19 -0.57226 -0.00003 -0.03771 -0.00467 -0.04249 -0.61476 D20 0.44550 -0.00003 -0.03673 -0.00446 -0.04134 0.40416 D21 -1.64987 0.00001 -0.04024 -0.00444 -0.04466 -1.69453 D22 2.58994 -0.00003 -0.03662 -0.00508 -0.04182 2.54813 D23 -0.00332 0.00002 -0.00160 0.00147 -0.00011 -0.00343 D24 3.13681 -0.00002 -0.00133 0.00042 -0.00092 3.13589 D25 -3.11940 0.00005 0.00049 0.00220 0.00277 -3.11663 D26 0.02073 0.00001 0.00076 0.00114 0.00196 0.02269 D27 0.19032 0.00005 0.04536 0.00653 0.05181 0.24212 D28 2.21468 -0.00003 0.04223 0.00557 0.04768 2.26236 D29 -1.93973 0.00001 0.04261 0.00642 0.04918 -1.89055 D30 -2.97800 0.00000 0.04318 0.00576 0.04883 -2.92917 D31 -0.95364 -0.00007 0.04005 0.00481 0.04470 -0.90894 D32 1.17515 -0.00004 0.04043 0.00565 0.04620 1.22134 D33 0.00516 -0.00002 -0.00111 -0.00059 -0.00170 0.00346 D34 -3.13929 -0.00003 -0.00053 -0.00107 -0.00161 -3.14090 D35 -3.13497 0.00002 -0.00138 0.00046 -0.00089 -3.13586 D36 0.00376 0.00001 -0.00080 -0.00002 -0.00080 0.00296 D37 -0.83201 -0.00004 0.02846 0.00480 0.03336 -0.79865 D38 1.14828 0.00010 0.02641 0.00483 0.03121 1.17949 D39 1.28475 -0.00005 0.03125 0.00518 0.03642 1.32117 D40 -3.01815 0.00009 0.02920 0.00521 0.03427 -2.98387 D41 -2.99908 -0.00003 0.02930 0.00524 0.03463 -2.96445 D42 -1.01879 0.00010 0.02725 0.00527 0.03248 -0.98631 D43 -0.80438 -0.00007 -0.04904 -0.00466 -0.05347 -0.85785 D44 -2.92174 0.00000 -0.04837 -0.00370 -0.05191 -2.97365 D45 1.35208 -0.00003 -0.04872 -0.00451 -0.05330 1.29878 D46 1.05919 0.00008 0.01360 -0.00040 0.01271 1.07190 D47 -0.89220 0.00016 0.01549 -0.00018 0.01516 -0.87703 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.106796 0.001800 NO RMS Displacement 0.027944 0.001200 NO Predicted change in Energy=-7.292687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916758 -0.933925 0.120949 2 6 0 1.668817 -1.368641 0.563248 3 6 0 0.550044 -0.513656 0.520405 4 6 0 0.703478 0.791825 0.024465 5 6 0 1.966539 1.220121 -0.421100 6 6 0 3.067791 0.367256 -0.372886 7 1 0 3.772785 -1.605749 0.157496 8 1 0 1.557393 -2.382622 0.944006 9 6 0 -0.747670 -1.037235 1.034465 10 6 0 -0.428130 1.776417 -0.100078 11 1 0 2.086993 2.230601 -0.811231 12 1 0 4.040500 0.710300 -0.720022 13 16 0 -2.203279 -0.155919 0.382125 14 8 0 -1.614303 1.410957 0.603337 15 8 0 -2.296570 -0.450889 -1.048945 16 1 0 -0.176202 2.756801 0.358106 17 1 0 -0.696542 1.927561 -1.168636 18 1 0 -0.773070 -0.948288 2.140314 19 1 0 -0.856553 -2.116847 0.809338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393544 0.000000 3 C 2.436704 1.408719 0.000000 4 C 2.808225 2.426887 1.404913 0.000000 5 C 2.415915 2.785547 2.428760 1.406161 0.000000 6 C 1.399912 2.418019 2.813010 2.434774 1.393722 7 H 1.088791 2.155814 3.422050 3.897012 3.403357 8 H 2.150354 1.088829 2.165000 3.413479 3.874361 9 C 3.777991 2.484207 1.490790 2.543893 3.818541 10 C 4.310809 3.837783 2.566370 1.505147 2.479306 11 H 3.401720 3.875386 3.415613 2.163927 1.089854 12 H 2.161828 3.404946 3.901283 3.420032 2.156521 13 S 5.185391 4.061604 2.779907 3.078210 4.463859 14 O 5.124615 4.301935 2.897483 2.467898 3.729385 15 O 5.364770 4.377868 3.251155 3.420064 4.621749 16 H 4.821214 4.523876 3.354052 2.178597 2.749525 17 H 4.786133 4.411269 3.219686 2.161815 2.855045 18 H 4.206290 2.937115 2.136268 3.112074 4.332240 19 H 4.013858 2.645347 2.152259 3.392653 4.540835 6 7 8 9 10 6 C 0.000000 7 H 2.161265 0.000000 8 H 3.402548 2.475902 0.000000 9 C 4.302438 4.639698 2.670499 0.000000 10 C 3.779103 5.399358 4.725464 3.050562 0.000000 11 H 2.150853 4.300920 4.964188 4.703261 2.652897 12 H 1.088276 2.491143 4.301276 5.390609 4.635686 13 S 5.350508 6.153519 4.406423 1.822378 2.667882 14 O 4.895337 6.190314 4.956505 2.632596 1.426660 15 O 5.468344 6.294939 4.749365 2.661482 3.058154 16 H 4.094847 5.887834 5.455483 3.895991 1.111105 17 H 4.151865 5.849597 5.302939 3.694088 1.112073 18 H 4.774835 5.002861 2.986557 1.109711 3.544341 19 H 4.792587 4.702859 2.432263 1.108196 4.020956 11 12 13 14 15 11 H 0.000000 12 H 2.477060 0.000000 13 S 5.052327 6.399206 0.000000 14 O 4.046283 5.849700 1.688469 0.000000 15 O 5.144173 6.450969 1.464128 2.581084 0.000000 16 H 2.601209 4.809480 3.548740 1.984835 4.094512 17 H 2.822701 4.911471 3.002666 2.061323 2.869049 18 H 5.195856 5.839768 2.400952 2.938708 3.569289 19 H 5.494635 5.857715 2.416903 3.614141 2.881367 16 17 18 19 16 H 0.000000 17 H 1.813652 0.000000 18 H 4.154540 4.384691 0.000000 19 H 4.941551 4.505022 1.773131 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958654 -0.859131 0.128996 2 6 0 -1.719413 -1.443533 -0.125402 3 6 0 -0.559264 -0.653066 -0.242473 4 6 0 -0.662149 0.740804 -0.099922 5 6 0 -1.916946 1.320461 0.158480 6 6 0 -3.059291 0.529948 0.270719 7 1 0 -3.847131 -1.481951 0.219377 8 1 0 -1.647405 -2.524714 -0.232223 9 6 0 0.727695 -1.343641 -0.541299 10 6 0 0.514536 1.676733 -0.170040 11 1 0 -1.998512 2.401018 0.274782 12 1 0 -4.025088 0.990129 0.470255 13 16 0 2.201769 -0.386874 -0.058843 14 8 0 1.705927 1.095471 -0.697373 15 8 0 2.223809 -0.312130 1.403210 16 1 0 0.333001 2.518115 -0.872660 17 1 0 0.749061 2.083139 0.838195 18 1 0 0.800554 -1.539760 -1.631110 19 1 0 0.770236 -2.334172 -0.046186 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1500873 0.7370322 0.6158758 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 343.1561446192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003251 -0.001643 -0.000247 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780061257407E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119812 -0.000004223 0.000027822 2 6 0.000129607 0.000025751 -0.000034116 3 6 -0.000147999 -0.000022910 0.000078231 4 6 0.000041813 -0.000115671 0.000027478 5 6 0.000117021 -0.000030442 -0.000014318 6 6 -0.000071875 0.000021994 -0.000006067 7 1 -0.000000369 0.000011071 -0.000002972 8 1 -0.000018167 0.000009584 -0.000008644 9 6 0.000267699 -0.000181992 0.000013044 10 6 0.000209610 0.000304021 -0.000148088 11 1 -0.000009647 -0.000010663 0.000011994 12 1 -0.000006456 -0.000013629 0.000011392 13 16 -0.000042058 0.000183618 0.000022915 14 8 -0.000351790 -0.000199521 -0.000046284 15 8 0.000010965 -0.000011860 0.000089904 16 1 0.000040090 -0.000025005 0.000016293 17 1 -0.000034845 -0.000008348 0.000026796 18 1 -0.000018957 0.000023883 -0.000023370 19 1 0.000005171 0.000044340 -0.000042012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351790 RMS 0.000101142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292923 RMS 0.000050118 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -6.49D-06 DEPred=-7.29D-06 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 1.1950D+00 6.0740D-01 Trust test= 8.89D-01 RLast= 2.02D-01 DXMaxT set to 7.11D-01 ITU= 1 1 0 1 1 1 0 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00335 0.01403 0.01588 0.01695 Eigenvalues --- 0.01965 0.02071 0.02118 0.02122 0.02126 Eigenvalues --- 0.02438 0.04401 0.05481 0.05956 0.06704 Eigenvalues --- 0.07128 0.10312 0.11020 0.11746 0.12033 Eigenvalues --- 0.14084 0.15989 0.16001 0.16004 0.16023 Eigenvalues --- 0.19354 0.21226 0.22002 0.22333 0.22719 Eigenvalues --- 0.24164 0.24704 0.31689 0.32194 0.32698 Eigenvalues --- 0.32858 0.33196 0.34464 0.34860 0.34929 Eigenvalues --- 0.35000 0.35023 0.37412 0.38982 0.41673 Eigenvalues --- 0.43272 0.45110 0.45856 0.46538 0.53044 Eigenvalues --- 0.91419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.16025840D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17247 -0.29390 0.24485 -0.19827 0.07486 Iteration 1 RMS(Cart)= 0.00605954 RMS(Int)= 0.00011120 Iteration 2 RMS(Cart)= 0.00003717 RMS(Int)= 0.00010685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63342 -0.00013 -0.00007 -0.00016 -0.00026 2.63316 R2 2.64545 -0.00004 -0.00020 0.00012 -0.00013 2.64532 R3 2.05752 -0.00001 0.00000 0.00000 0.00001 2.05752 R4 2.66209 -0.00001 -0.00001 0.00002 0.00003 2.66212 R5 2.05759 -0.00001 0.00000 -0.00001 -0.00001 2.05758 R6 2.65490 0.00003 0.00025 -0.00026 0.00008 2.65498 R7 2.81718 -0.00014 -0.00052 -0.00020 -0.00075 2.81644 R8 2.65726 0.00003 -0.00002 0.00013 0.00013 2.65739 R9 2.84432 0.00014 0.00009 -0.00004 0.00012 2.84444 R10 2.63375 -0.00009 -0.00002 -0.00015 -0.00019 2.63356 R11 2.05953 -0.00002 0.00000 -0.00001 -0.00001 2.05951 R12 2.05654 -0.00001 0.00000 -0.00001 -0.00001 2.05653 R13 3.44379 0.00013 0.00061 0.00028 0.00084 3.44464 R14 2.09705 -0.00002 -0.00023 -0.00001 -0.00025 2.09680 R15 2.09419 -0.00004 -0.00011 -0.00002 -0.00013 2.09406 R16 2.69600 0.00029 0.00079 0.00007 0.00091 2.69690 R17 2.09968 -0.00001 0.00014 -0.00008 0.00006 2.09974 R18 2.10151 -0.00002 0.00003 -0.00019 -0.00017 2.10135 R19 3.19074 -0.00010 -0.00154 -0.00038 -0.00196 3.18878 R20 2.76680 -0.00009 -0.00011 -0.00012 -0.00023 2.76657 A1 2.09270 0.00003 -0.00002 0.00002 -0.00001 2.09268 A2 2.09547 0.00000 0.00001 0.00003 0.00004 2.09552 A3 2.09502 -0.00002 0.00001 -0.00005 -0.00003 2.09498 A4 2.10856 0.00001 -0.00001 0.00004 0.00009 2.10865 A5 2.08649 0.00001 -0.00002 0.00012 0.00008 2.08657 A6 2.08813 -0.00002 0.00002 -0.00016 -0.00016 2.08797 A7 2.08056 -0.00002 0.00011 -0.00007 0.00002 2.08058 A8 2.05746 -0.00004 0.00010 -0.00002 -0.00016 2.05730 A9 2.14497 0.00006 -0.00019 0.00008 0.00017 2.14514 A10 2.08631 -0.00002 -0.00029 0.00012 -0.00025 2.08606 A11 2.15910 0.00003 0.00054 0.00018 0.00111 2.16021 A12 2.03740 -0.00001 -0.00022 -0.00030 -0.00082 2.03657 A13 2.10877 -0.00001 0.00015 -0.00007 0.00016 2.10892 A14 2.08875 -0.00001 -0.00006 -0.00002 -0.00012 2.08864 A15 2.08566 0.00001 -0.00009 0.00009 -0.00004 2.08562 A16 2.08947 0.00001 0.00005 -0.00004 0.00000 2.08947 A17 2.09664 -0.00002 -0.00002 -0.00002 -0.00004 2.09660 A18 2.09707 0.00001 -0.00003 0.00006 0.00004 2.09711 A19 1.98451 -0.00001 -0.00147 0.00017 -0.00106 1.98345 A20 1.91282 0.00000 0.00092 0.00005 0.00092 1.91375 A21 1.93652 0.00001 0.00019 -0.00009 0.00003 1.93655 A22 1.87514 -0.00003 0.00021 -0.00004 0.00014 1.87528 A23 1.89646 0.00000 0.00009 -0.00037 -0.00039 1.89607 A24 1.85280 0.00002 0.00016 0.00028 0.00047 1.85326 A25 2.00064 -0.00010 0.00176 -0.00018 0.00207 2.00270 A26 1.95261 0.00000 -0.00092 -0.00011 -0.00116 1.95145 A27 1.92824 0.00003 0.00080 -0.00003 0.00067 1.92890 A28 1.78362 0.00007 0.00017 0.00000 0.00000 1.78363 A29 1.88378 -0.00001 -0.00191 -0.00006 -0.00211 1.88167 A30 1.90820 0.00001 -0.00004 0.00041 0.00041 1.90861 A31 1.69438 0.00005 0.00133 0.00034 0.00194 1.69631 A32 1.87899 -0.00007 -0.00069 -0.00033 -0.00098 1.87801 A33 1.91478 0.00000 0.00202 -0.00010 0.00186 1.91664 A34 2.05234 0.00003 0.00434 0.00013 0.00486 2.05720 D1 0.00032 0.00000 0.00003 -0.00025 -0.00021 0.00010 D2 3.13904 0.00000 -0.00020 -0.00010 -0.00031 3.13873 D3 -3.13919 0.00000 -0.00004 -0.00010 -0.00013 -3.13932 D4 -0.00047 0.00000 -0.00027 0.00005 -0.00023 -0.00070 D5 -0.00189 0.00000 0.00031 0.00008 0.00039 -0.00149 D6 -3.14071 0.00000 0.00057 -0.00028 0.00030 -3.14041 D7 3.13762 0.00000 0.00038 -0.00007 0.00032 3.13794 D8 -0.00120 0.00000 0.00064 -0.00042 0.00022 -0.00098 D9 -0.00029 0.00001 -0.00057 0.00035 -0.00023 -0.00053 D10 -3.12140 0.00001 -0.00231 0.00069 -0.00163 -3.12304 D11 -3.13901 0.00001 -0.00034 0.00020 -0.00014 -3.13915 D12 0.02306 0.00001 -0.00207 0.00054 -0.00154 0.02152 D13 0.00182 -0.00001 0.00076 -0.00029 0.00050 0.00232 D14 3.11292 -0.00002 0.00211 -0.00021 0.00193 3.11485 D15 3.12185 -0.00001 0.00258 -0.00064 0.00197 3.12382 D16 -0.05023 -0.00002 0.00392 -0.00056 0.00339 -0.04684 D17 -2.75872 -0.00003 0.00684 -0.00113 0.00578 -2.75295 D18 1.42577 0.00001 0.00689 -0.00123 0.00565 1.43142 D19 -0.61476 -0.00002 0.00600 -0.00155 0.00450 -0.61026 D20 0.40416 -0.00003 0.00504 -0.00078 0.00432 0.40849 D21 -1.69453 0.00001 0.00509 -0.00088 0.00420 -1.69033 D22 2.54813 -0.00002 0.00420 -0.00120 0.00304 2.55117 D23 -0.00343 0.00001 -0.00043 0.00012 -0.00032 -0.00375 D24 3.13589 0.00000 -0.00078 0.00052 -0.00026 3.13562 D25 -3.11663 0.00002 -0.00169 0.00004 -0.00168 -3.11831 D26 0.02269 0.00001 -0.00204 0.00044 -0.00163 0.02107 D27 0.24212 -0.00003 -0.01639 0.00116 -0.01519 0.22694 D28 2.26236 -0.00001 -0.01565 0.00097 -0.01462 2.24773 D29 -1.89055 0.00003 -0.01577 0.00140 -0.01443 -1.90498 D30 -2.92917 -0.00004 -0.01508 0.00124 -0.01379 -2.94296 D31 -0.90894 -0.00002 -0.01434 0.00105 -0.01322 -0.92216 D32 1.22134 0.00002 -0.01446 0.00148 -0.01303 1.20831 D33 0.00346 0.00000 -0.00011 -0.00001 -0.00013 0.00333 D34 -3.14090 0.00000 -0.00037 0.00034 -0.00003 -3.14093 D35 -3.13586 0.00000 0.00024 -0.00041 -0.00019 -3.13605 D36 0.00296 0.00000 -0.00002 -0.00006 -0.00009 0.00287 D37 -0.79865 0.00003 -0.00280 0.00118 -0.00166 -0.80032 D38 1.17949 0.00003 -0.00026 0.00112 0.00086 1.18036 D39 1.32117 0.00001 -0.00241 0.00133 -0.00108 1.32009 D40 -2.98387 0.00001 0.00013 0.00127 0.00145 -2.98242 D41 -2.96445 0.00002 -0.00207 0.00145 -0.00065 -2.96511 D42 -0.98631 0.00002 0.00047 0.00139 0.00187 -0.98443 D43 -0.85785 0.00007 0.01796 -0.00048 0.01739 -0.84047 D44 -2.97365 0.00007 0.01802 -0.00025 0.01771 -2.95594 D45 1.29878 0.00003 0.01873 -0.00069 0.01807 1.31685 D46 1.07190 -0.00006 -0.00843 -0.00060 -0.00882 1.06308 D47 -0.87703 -0.00001 -0.00879 -0.00036 -0.00910 -0.88614 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.028452 0.001800 NO RMS Displacement 0.006063 0.001200 NO Predicted change in Energy=-1.701202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915763 -0.934441 0.119693 2 6 0 1.668388 -1.368178 0.564113 3 6 0 0.549835 -0.512837 0.522111 4 6 0 0.703047 0.792280 0.025026 5 6 0 1.965728 1.219360 -0.422995 6 6 0 3.066569 0.366072 -0.375765 7 1 0 3.771615 -1.606522 0.155747 8 1 0 1.556974 -2.381769 0.945892 9 6 0 -0.747353 -1.036304 1.036464 10 6 0 -0.426949 1.779118 -0.097135 11 1 0 2.086082 2.229409 -0.814256 12 1 0 4.038875 0.708265 -0.724841 13 16 0 -2.202774 -0.159319 0.376666 14 8 0 -1.620147 1.409484 0.593068 15 8 0 -2.292105 -0.462781 -1.052754 16 1 0 -0.176224 2.754095 0.373162 17 1 0 -0.688553 1.941781 -1.165599 18 1 0 -0.775489 -0.942866 2.141746 19 1 0 -0.854505 -2.116777 0.815011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393406 0.000000 3 C 2.436659 1.408735 0.000000 4 C 2.808317 2.426948 1.404954 0.000000 5 C 2.415769 2.785345 2.428680 1.406230 0.000000 6 C 1.399841 2.417830 2.812937 2.434856 1.393622 7 H 1.088795 2.155721 3.422023 3.897108 3.403202 8 H 2.150272 1.088823 2.164908 3.413469 3.874153 9 C 3.777469 2.483760 1.490394 2.543695 3.818226 10 C 4.310934 3.838380 2.567222 1.505213 2.478794 11 H 3.401556 3.875178 3.415530 2.163913 1.089848 12 H 2.161736 3.404736 3.901202 3.420103 2.156448 13 S 5.183269 4.059849 2.779026 3.077821 4.462804 14 O 5.127626 4.304731 2.899857 2.469988 3.731893 15 O 5.359010 4.372586 3.249511 3.421654 4.621183 16 H 4.819744 4.520198 3.349954 2.177851 2.752677 17 H 4.787038 4.416209 3.226007 2.162288 2.849309 18 H 4.208813 2.939788 2.136498 3.110836 4.332134 19 H 4.012020 2.643547 2.151879 3.393030 4.540505 6 7 8 9 10 6 C 0.000000 7 H 2.161185 0.000000 8 H 3.402394 2.475878 0.000000 9 C 4.301983 4.639169 2.669907 0.000000 10 C 3.778757 5.399487 4.726187 3.051935 0.000000 11 H 2.150734 4.300732 4.963974 4.703020 2.651858 12 H 1.088268 2.491005 4.301103 5.390148 4.635119 13 S 5.348660 6.151141 4.404431 1.822823 2.671250 14 O 4.898230 6.193435 4.959050 2.634435 1.427140 15 O 5.464494 6.287871 4.742627 2.660830 3.068896 16 H 4.096249 5.886228 5.450605 3.890152 1.111136 17 H 4.148210 5.850599 5.309790 3.704258 1.111986 18 H 4.776253 5.006075 2.990132 1.109581 3.541647 19 H 4.791378 4.700636 2.429523 1.108127 4.024030 11 12 13 14 15 11 H 0.000000 12 H 2.476948 0.000000 13 S 5.051594 6.397202 0.000000 14 O 4.048329 5.852616 1.687432 0.000000 15 O 5.145219 6.446718 1.464005 2.581789 0.000000 16 H 2.608310 4.812284 3.548929 1.985259 4.105908 17 H 2.811542 4.905548 3.014310 2.060125 2.892409 18 H 5.195177 5.841374 2.401374 2.940306 3.568674 19 H 5.494624 5.856379 2.416944 3.615243 2.879400 16 17 18 19 16 H 0.000000 17 H 1.813870 0.000000 18 H 4.141802 4.389450 0.000000 19 H 4.937681 4.519098 1.773284 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957070 -0.860576 0.129419 2 6 0 -1.718043 -1.443436 -0.128781 3 6 0 -0.558692 -0.651913 -0.246814 4 6 0 -0.662276 0.741671 -0.101589 5 6 0 -1.917062 1.319636 0.160996 6 6 0 -3.058431 0.528048 0.274348 7 1 0 -3.844910 -1.484229 0.220369 8 1 0 -1.645319 -2.524341 -0.237818 9 6 0 0.728018 -1.341246 -0.547596 10 6 0 0.512314 1.680116 -0.174570 11 1 0 -1.999255 2.399885 0.279640 12 1 0 -4.024116 0.987017 0.477150 13 16 0 2.201082 -0.386235 -0.056962 14 8 0 1.710011 1.099223 -0.689171 15 8 0 2.219794 -0.321398 1.405487 16 1 0 0.331071 2.513732 -0.886510 17 1 0 0.741099 2.097067 0.830578 18 1 0 0.803167 -1.531855 -1.638096 19 1 0 0.769966 -2.333933 -0.056924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1465934 0.7373718 0.6160287 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 343.1300008916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001053 0.000203 -0.000067 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780078817313E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035751 -0.000072676 0.000037592 2 6 0.000094704 -0.000010719 -0.000014106 3 6 -0.000037990 0.000096474 -0.000060654 4 6 -0.000072845 -0.000131213 0.000097976 5 6 0.000069221 0.000027994 -0.000017550 6 6 -0.000016649 0.000083400 -0.000026833 7 1 0.000006442 0.000002478 -0.000005235 8 1 -0.000013028 -0.000007153 -0.000003846 9 6 0.000035490 -0.000005631 0.000045217 10 6 -0.000041893 0.000029269 -0.000076380 11 1 -0.000006034 0.000001280 0.000002727 12 1 0.000003278 -0.000006163 0.000003834 13 16 0.000005722 0.000116185 -0.000105972 14 8 0.000024580 -0.000093702 0.000029273 15 8 0.000006431 -0.000000525 0.000072237 16 1 -0.000007237 -0.000017156 0.000012366 17 1 0.000008513 -0.000031012 0.000022494 18 1 -0.000001820 0.000014546 -0.000004142 19 1 -0.000021135 0.000004325 -0.000008997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131213 RMS 0.000048291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109593 RMS 0.000023359 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -1.76D-06 DEPred=-1.70D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 1.1950D+00 1.5050D-01 Trust test= 1.03D+00 RLast= 5.02D-02 DXMaxT set to 7.11D-01 ITU= 1 1 1 0 1 1 1 0 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00353 0.01337 0.01590 0.01700 Eigenvalues --- 0.01972 0.02075 0.02117 0.02122 0.02126 Eigenvalues --- 0.02427 0.04329 0.05243 0.05943 0.06653 Eigenvalues --- 0.07087 0.10256 0.11043 0.11601 0.12022 Eigenvalues --- 0.13679 0.15980 0.16001 0.16004 0.16025 Eigenvalues --- 0.19421 0.21135 0.22002 0.22198 0.22664 Eigenvalues --- 0.23711 0.24709 0.31032 0.31938 0.32711 Eigenvalues --- 0.32781 0.33188 0.34356 0.34851 0.34925 Eigenvalues --- 0.35001 0.35016 0.36885 0.38337 0.41722 Eigenvalues --- 0.43115 0.45695 0.45921 0.46949 0.52862 Eigenvalues --- 0.91439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.07753515D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22218 -0.10469 -0.17573 -0.03251 0.09074 Iteration 1 RMS(Cart)= 0.00407786 RMS(Int)= 0.00002321 Iteration 2 RMS(Cart)= 0.00001315 RMS(Int)= 0.00002074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63316 -0.00003 -0.00002 -0.00010 -0.00012 2.63304 R2 2.64532 0.00007 0.00010 0.00007 0.00017 2.64549 R3 2.05752 0.00000 0.00001 0.00000 0.00000 2.05753 R4 2.66212 0.00006 0.00015 0.00008 0.00022 2.66234 R5 2.05758 0.00001 0.00002 0.00000 0.00002 2.05760 R6 2.65498 -0.00010 -0.00018 -0.00008 -0.00028 2.65470 R7 2.81644 0.00001 0.00005 0.00007 0.00013 2.81656 R8 2.65739 0.00006 0.00007 0.00009 0.00016 2.65755 R9 2.84444 -0.00001 0.00003 0.00007 0.00008 2.84452 R10 2.63356 -0.00003 -0.00002 -0.00009 -0.00011 2.63345 R11 2.05951 0.00000 0.00001 -0.00002 -0.00001 2.05950 R12 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 3.44464 0.00002 0.00005 0.00008 0.00014 3.44478 R14 2.09680 0.00000 0.00006 -0.00006 0.00000 2.09681 R15 2.09406 0.00000 0.00008 0.00001 0.00009 2.09415 R16 2.69690 -0.00005 -0.00004 0.00001 -0.00004 2.69686 R17 2.09974 -0.00001 -0.00001 -0.00005 -0.00007 2.09967 R18 2.10135 -0.00003 -0.00002 -0.00007 -0.00010 2.10125 R19 3.18878 -0.00011 0.00015 -0.00014 0.00001 3.18880 R20 2.76657 -0.00007 0.00008 -0.00003 0.00005 2.76662 A1 2.09268 -0.00001 0.00000 0.00001 0.00001 2.09270 A2 2.09552 0.00001 0.00001 0.00005 0.00006 2.09558 A3 2.09498 0.00000 -0.00001 -0.00006 -0.00007 2.09491 A4 2.10865 0.00000 0.00005 0.00001 0.00005 2.10869 A5 2.08657 0.00001 -0.00001 0.00007 0.00006 2.08663 A6 2.08797 -0.00001 -0.00004 -0.00008 -0.00011 2.08786 A7 2.08058 0.00000 -0.00011 -0.00003 -0.00013 2.08044 A8 2.05730 0.00003 -0.00028 -0.00002 -0.00025 2.05705 A9 2.14514 -0.00003 0.00038 0.00004 0.00038 2.14552 A10 2.08606 0.00002 0.00013 0.00003 0.00018 2.08624 A11 2.16021 0.00002 -0.00010 -0.00004 -0.00022 2.15999 A12 2.03657 -0.00005 -0.00005 0.00001 0.00002 2.03659 A13 2.10892 -0.00001 -0.00003 -0.00003 -0.00007 2.10885 A14 2.08864 0.00000 -0.00002 -0.00002 -0.00004 2.08860 A15 2.08562 0.00001 0.00005 0.00005 0.00010 2.08573 A16 2.08947 -0.00001 -0.00004 0.00000 -0.00004 2.08944 A17 2.09660 0.00000 0.00001 -0.00006 -0.00006 2.09654 A18 2.09711 0.00001 0.00003 0.00006 0.00010 2.09720 A19 1.98345 0.00000 0.00073 0.00022 0.00090 1.98435 A20 1.91375 0.00000 -0.00010 -0.00013 -0.00023 1.91352 A21 1.93655 0.00001 -0.00031 0.00006 -0.00024 1.93631 A22 1.87528 0.00000 -0.00019 -0.00003 -0.00021 1.87507 A23 1.89607 -0.00002 -0.00027 -0.00018 -0.00044 1.89563 A24 1.85326 0.00001 0.00012 0.00005 0.00016 1.85343 A25 2.00270 0.00000 -0.00120 0.00001 -0.00129 2.00142 A26 1.95145 -0.00001 0.00030 0.00007 0.00040 1.95184 A27 1.92890 -0.00001 0.00003 -0.00011 -0.00006 1.92884 A28 1.78363 -0.00001 -0.00007 -0.00003 -0.00006 1.78356 A29 1.88167 0.00001 0.00086 -0.00006 0.00083 1.88251 A30 1.90861 0.00002 0.00013 0.00012 0.00025 1.90885 A31 1.69631 -0.00001 0.00003 0.00020 0.00019 1.69650 A32 1.87801 -0.00001 -0.00029 0.00000 -0.00030 1.87771 A33 1.91664 0.00002 -0.00032 -0.00012 -0.00043 1.91621 A34 2.05720 0.00000 -0.00152 -0.00002 -0.00162 2.05558 D1 0.00010 0.00000 0.00018 0.00002 0.00019 0.00030 D2 3.13873 0.00000 0.00010 0.00000 0.00010 3.13884 D3 -3.13932 0.00000 0.00014 0.00000 0.00013 -3.13919 D4 -0.00070 0.00000 0.00007 -0.00002 0.00005 -0.00065 D5 -0.00149 0.00000 -0.00001 -0.00017 -0.00018 -0.00167 D6 -3.14041 0.00000 -0.00006 -0.00009 -0.00015 -3.14056 D7 3.13794 0.00000 0.00003 -0.00015 -0.00012 3.13782 D8 -0.00098 0.00000 -0.00002 -0.00007 -0.00009 -0.00107 D9 -0.00053 0.00000 -0.00012 0.00014 0.00003 -0.00050 D10 -3.12304 0.00001 0.00018 0.00040 0.00058 -3.12245 D11 -3.13915 0.00000 -0.00005 0.00016 0.00011 -3.13904 D12 0.02152 0.00001 0.00025 0.00042 0.00067 0.02219 D13 0.00232 -0.00001 -0.00010 -0.00015 -0.00025 0.00206 D14 3.11485 -0.00001 -0.00088 -0.00014 -0.00104 3.11381 D15 3.12382 -0.00001 -0.00042 -0.00042 -0.00085 3.12297 D16 -0.04684 -0.00002 -0.00120 -0.00042 -0.00163 -0.04847 D17 -2.75295 0.00000 -0.00450 -0.00090 -0.00542 -2.75836 D18 1.43142 0.00000 -0.00468 -0.00091 -0.00559 1.42583 D19 -0.61026 -0.00001 -0.00457 -0.00093 -0.00551 -0.61577 D20 0.40849 0.00000 -0.00419 -0.00063 -0.00483 0.40366 D21 -1.69033 0.00001 -0.00436 -0.00064 -0.00500 -1.69533 D22 2.55117 -0.00001 -0.00425 -0.00066 -0.00492 2.54625 D23 -0.00375 0.00000 0.00027 0.00000 0.00027 -0.00348 D24 3.13562 0.00000 0.00013 0.00011 0.00023 3.13586 D25 -3.11831 0.00001 0.00100 -0.00001 0.00100 -3.11731 D26 0.02107 0.00001 0.00086 0.00010 0.00097 0.02203 D27 0.22694 0.00001 0.00754 0.00108 0.00860 0.23554 D28 2.24773 -0.00001 0.00686 0.00110 0.00794 2.25568 D29 -1.90498 0.00001 0.00725 0.00123 0.00849 -1.89649 D30 -2.94296 0.00001 0.00678 0.00108 0.00784 -2.93511 D31 -0.92216 -0.00001 0.00610 0.00110 0.00718 -0.91498 D32 1.20831 0.00000 0.00649 0.00123 0.00773 1.21604 D33 0.00333 0.00000 -0.00022 0.00016 -0.00005 0.00328 D34 -3.14093 0.00000 -0.00017 0.00008 -0.00008 -3.14102 D35 -3.13605 0.00000 -0.00008 0.00005 -0.00002 -3.13606 D36 0.00287 0.00000 -0.00002 -0.00003 -0.00005 0.00282 D37 -0.80032 -0.00001 0.00330 0.00086 0.00417 -0.79614 D38 1.18036 0.00001 0.00289 0.00082 0.00370 1.18406 D39 1.32009 -0.00001 0.00350 0.00081 0.00431 1.32440 D40 -2.98242 0.00000 0.00308 0.00077 0.00384 -2.97858 D41 -2.96511 -0.00002 0.00340 0.00077 0.00418 -2.96093 D42 -0.98443 0.00000 0.00299 0.00072 0.00371 -0.98073 D43 -0.84047 -0.00002 -0.00776 -0.00061 -0.00835 -0.84882 D44 -2.95594 -0.00001 -0.00743 -0.00069 -0.00811 -2.96405 D45 1.31685 -0.00002 -0.00788 -0.00079 -0.00868 1.30817 D46 1.06308 0.00001 0.00257 -0.00034 0.00220 1.06528 D47 -0.88614 0.00001 0.00296 -0.00039 0.00256 -0.88357 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.017396 0.001800 NO RMS Displacement 0.004078 0.001200 NO Predicted change in Energy=-2.301421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916508 -0.933928 0.120993 2 6 0 1.668867 -1.368131 0.564009 3 6 0 0.549970 -0.513094 0.521100 4 6 0 0.703392 0.792023 0.024502 5 6 0 1.966487 1.219827 -0.421920 6 6 0 3.067506 0.366912 -0.373807 7 1 0 3.772538 -1.605754 0.157612 8 1 0 1.557284 -2.381875 0.945360 9 6 0 -0.747276 -1.037233 1.034818 10 6 0 -0.427177 1.778014 -0.099700 11 1 0 2.086844 2.230095 -0.812598 12 1 0 4.040119 0.709460 -0.721656 13 16 0 -2.203471 -0.156285 0.381836 14 8 0 -1.616935 1.411127 0.597819 15 8 0 -2.298330 -0.457461 -1.047737 16 1 0 -0.175459 2.755871 0.363957 17 1 0 -0.692623 1.933938 -1.168169 18 1 0 -0.773514 -0.948870 2.140566 19 1 0 -0.855952 -2.116566 0.808367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393342 0.000000 3 C 2.436737 1.408851 0.000000 4 C 2.808220 2.426824 1.404806 0.000000 5 C 2.415772 2.785347 2.428749 1.406314 0.000000 6 C 1.399933 2.417864 2.813052 2.434831 1.393564 7 H 1.088797 2.155703 3.422130 3.897013 3.403173 8 H 2.150260 1.088832 2.164953 3.413318 3.874165 9 C 3.777441 2.483727 1.490461 2.543885 3.818496 10 C 4.310866 3.838247 2.566980 1.505254 2.478916 11 H 3.401614 3.875175 3.415526 2.163961 1.089843 12 H 2.161778 3.404725 3.901310 3.420134 2.156448 13 S 5.185263 4.061620 2.779954 3.078445 4.464107 14 O 5.126280 4.303709 2.898963 2.468987 3.730600 15 O 5.365397 4.377864 3.252254 3.423630 4.625322 16 H 4.820156 4.522051 3.352174 2.178143 2.750448 17 H 4.786692 4.413698 3.222675 2.162242 2.852666 18 H 4.206561 2.937097 2.136394 3.112826 4.333265 19 H 4.012800 2.644726 2.151803 3.392032 4.539965 6 7 8 9 10 6 C 0.000000 7 H 2.161224 0.000000 8 H 3.402470 2.475936 0.000000 9 C 4.302140 4.639119 2.669656 0.000000 10 C 3.778776 5.399417 4.725983 3.052082 0.000000 11 H 2.150741 4.300769 4.963982 4.703255 2.651962 12 H 1.088262 2.490969 4.301135 5.390295 4.635232 13 S 5.350507 6.153366 4.406142 1.822898 2.669945 14 O 4.896777 6.192073 4.958156 2.634717 1.427117 15 O 5.470463 6.294988 4.747796 2.660627 3.065508 16 H 4.094904 5.886682 5.453151 3.894183 1.111100 17 H 4.150319 5.850194 5.306159 3.699188 1.111935 18 H 4.775645 5.003018 2.985740 1.109584 3.546073 19 H 4.791526 4.701843 2.431638 1.108174 4.021963 11 12 13 14 15 11 H 0.000000 12 H 2.477072 0.000000 13 S 5.052552 6.399189 0.000000 14 O 4.046970 5.851121 1.687439 0.000000 15 O 5.148592 6.453214 1.464030 2.581429 0.000000 16 H 2.603600 4.810140 3.548775 1.985166 4.101824 17 H 2.817725 4.908927 3.009021 2.060679 2.882983 18 H 5.196984 5.840670 2.401270 2.942959 3.568168 19 H 5.493726 5.856526 2.416700 3.614974 2.877186 16 17 18 19 16 H 0.000000 17 H 1.813957 0.000000 18 H 4.152001 4.389174 0.000000 19 H 4.939758 4.509983 1.773433 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958304 -0.860148 0.128839 2 6 0 -1.719108 -1.443586 -0.126889 3 6 0 -0.559209 -0.652507 -0.243875 4 6 0 -0.662706 0.741080 -0.100063 5 6 0 -1.917791 1.319836 0.159784 6 6 0 -3.059538 0.528750 0.272112 7 1 0 -3.846488 -1.483411 0.219123 8 1 0 -1.646457 -2.524625 -0.234745 9 6 0 0.727476 -1.342842 -0.542795 10 6 0 0.512603 1.678860 -0.170837 11 1 0 -1.999741 2.400244 0.277086 12 1 0 -4.025450 0.988131 0.472853 13 16 0 2.201780 -0.385822 -0.059578 14 8 0 1.707405 1.098282 -0.692412 15 8 0 2.225412 -0.318046 1.402691 16 1 0 0.330828 2.516579 -0.877751 17 1 0 0.744471 2.089719 0.836054 18 1 0 0.800976 -1.539104 -1.632407 19 1 0 0.770319 -2.332922 -0.046854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490171 0.7369025 0.6155964 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 343.1232141484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000410 -0.000226 -0.000036 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082262276E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026492 -0.000035231 0.000023332 2 6 0.000046842 -0.000008864 -0.000009586 3 6 -0.000021669 0.000024244 -0.000001381 4 6 -0.000021427 -0.000021527 0.000001716 5 6 0.000041507 0.000000954 -0.000006344 6 6 -0.000017617 0.000043329 -0.000015468 7 1 0.000004224 0.000003198 -0.000003589 8 1 -0.000008516 -0.000001188 -0.000002671 9 6 0.000016620 -0.000017045 0.000008686 10 6 0.000015661 0.000026906 0.000004875 11 1 -0.000005116 -0.000000853 0.000003053 12 1 0.000003605 -0.000004188 0.000005176 13 16 -0.000001401 0.000031203 -0.000015211 14 8 -0.000023958 -0.000040937 -0.000019174 15 8 0.000001111 0.000007007 0.000028653 16 1 0.000000157 -0.000010732 -0.000002172 17 1 -0.000000372 -0.000008859 0.000004799 18 1 0.000000630 0.000005818 -0.000003601 19 1 -0.000003787 0.000006763 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046842 RMS 0.000017723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036493 RMS 0.000008149 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -3.44D-07 DEPred=-2.30D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 2.96D-02 DXMaxT set to 7.11D-01 ITU= 0 1 1 1 0 1 1 1 0 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00339 0.01240 0.01590 0.01722 Eigenvalues --- 0.01969 0.02072 0.02117 0.02122 0.02126 Eigenvalues --- 0.02452 0.04358 0.05112 0.05959 0.06537 Eigenvalues --- 0.07015 0.10153 0.11013 0.11575 0.12000 Eigenvalues --- 0.13094 0.15825 0.16001 0.16004 0.16023 Eigenvalues --- 0.19412 0.21145 0.21873 0.22005 0.22540 Eigenvalues --- 0.23230 0.24589 0.29660 0.31889 0.32716 Eigenvalues --- 0.32759 0.33181 0.34181 0.34852 0.34924 Eigenvalues --- 0.35001 0.35018 0.36846 0.38223 0.41689 Eigenvalues --- 0.43059 0.43586 0.45795 0.46196 0.52859 Eigenvalues --- 0.90338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.38594143D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46227 -0.37155 -0.14665 0.04923 0.00670 Iteration 1 RMS(Cart)= 0.00039087 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00002 -0.00009 -0.00001 -0.00010 2.63294 R2 2.64549 0.00003 0.00005 0.00007 0.00012 2.64561 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05754 R4 2.66234 0.00002 0.00006 0.00005 0.00011 2.66245 R5 2.05760 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65470 -0.00001 -0.00009 0.00001 -0.00008 2.65462 R7 2.81656 0.00000 -0.00007 0.00002 -0.00005 2.81651 R8 2.65755 0.00002 0.00008 0.00002 0.00011 2.65765 R9 2.84452 0.00000 0.00005 -0.00006 0.00000 2.84452 R10 2.63345 -0.00002 -0.00008 -0.00001 -0.00009 2.63337 R11 2.05950 0.00000 -0.00001 0.00000 -0.00001 2.05949 R12 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05652 R13 3.44478 0.00001 0.00016 -0.00002 0.00015 3.44492 R14 2.09681 0.00000 -0.00002 -0.00001 -0.00003 2.09678 R15 2.09415 -0.00001 -0.00003 -0.00001 -0.00004 2.09411 R16 2.69686 0.00001 0.00009 -0.00002 0.00007 2.69693 R17 2.09967 -0.00001 -0.00002 -0.00002 -0.00005 2.09963 R18 2.10125 -0.00001 -0.00007 0.00003 -0.00004 2.10121 R19 3.18880 -0.00004 -0.00020 -0.00007 -0.00028 3.18852 R20 2.76662 -0.00003 -0.00007 0.00000 -0.00007 2.76654 A1 2.09270 0.00000 0.00001 0.00000 0.00001 2.09271 A2 2.09558 0.00001 0.00003 0.00004 0.00007 2.09565 A3 2.09491 -0.00001 -0.00004 -0.00003 -0.00008 2.09483 A4 2.10869 0.00000 0.00000 -0.00002 -0.00001 2.10869 A5 2.08663 0.00001 0.00006 0.00004 0.00010 2.08673 A6 2.08786 -0.00001 -0.00007 -0.00002 -0.00009 2.08777 A7 2.08044 0.00000 -0.00001 0.00001 -0.00001 2.08043 A8 2.05705 0.00000 0.00007 -0.00003 0.00002 2.05707 A9 2.14552 0.00000 -0.00005 0.00002 -0.00001 2.14551 A10 2.08624 0.00000 0.00002 0.00000 0.00002 2.08626 A11 2.15999 0.00000 0.00010 -0.00004 0.00009 2.16008 A12 2.03659 0.00000 -0.00012 0.00003 -0.00011 2.03649 A13 2.10885 0.00000 -0.00002 -0.00001 -0.00002 2.10883 A14 2.08860 0.00000 -0.00002 -0.00003 -0.00005 2.08855 A15 2.08573 0.00001 0.00004 0.00004 0.00008 2.08580 A16 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 A17 2.09654 -0.00001 -0.00004 -0.00004 -0.00008 2.09646 A18 2.09720 0.00001 0.00004 0.00003 0.00007 2.09727 A19 1.98435 0.00000 -0.00013 0.00006 -0.00005 1.98430 A20 1.91352 0.00000 0.00003 -0.00005 -0.00002 1.91351 A21 1.93631 0.00000 0.00011 -0.00001 0.00009 1.93641 A22 1.87507 0.00000 -0.00004 0.00001 -0.00004 1.87503 A23 1.89563 0.00000 -0.00009 0.00001 -0.00009 1.89554 A24 1.85343 0.00000 0.00013 -0.00002 0.00011 1.85354 A25 2.00142 0.00000 0.00009 0.00001 0.00012 2.00154 A26 1.95184 0.00000 -0.00008 0.00003 -0.00006 1.95179 A27 1.92884 0.00000 -0.00002 -0.00003 -0.00006 1.92878 A28 1.78356 0.00000 0.00000 0.00000 -0.00001 1.78355 A29 1.88251 0.00000 -0.00017 0.00003 -0.00015 1.88235 A30 1.90885 0.00001 0.00019 -0.00003 0.00016 1.90901 A31 1.69650 0.00000 0.00011 0.00001 0.00014 1.69665 A32 1.87771 0.00000 -0.00007 0.00000 -0.00007 1.87765 A33 1.91621 0.00000 0.00012 0.00001 0.00013 1.91634 A34 2.05558 0.00001 0.00029 0.00007 0.00038 2.05596 D1 0.00030 0.00000 -0.00001 -0.00005 -0.00005 0.00024 D2 3.13884 0.00000 -0.00004 -0.00001 -0.00005 3.13879 D3 -3.13919 0.00000 -0.00001 -0.00004 -0.00004 -3.13923 D4 -0.00065 0.00000 -0.00004 0.00000 -0.00004 -0.00069 D5 -0.00167 0.00000 -0.00011 -0.00001 -0.00012 -0.00179 D6 -3.14056 0.00000 -0.00010 -0.00006 -0.00015 -3.14071 D7 3.13782 0.00000 -0.00011 -0.00002 -0.00013 3.13769 D8 -0.00107 0.00000 -0.00010 -0.00006 -0.00016 -0.00124 D9 -0.00050 0.00000 0.00018 0.00010 0.00028 -0.00023 D10 -3.12245 0.00001 0.00026 0.00010 0.00035 -3.12210 D11 -3.13904 0.00000 0.00021 0.00006 0.00027 -3.13877 D12 0.02219 0.00001 0.00029 0.00006 0.00035 0.02255 D13 0.00206 0.00000 -0.00022 -0.00010 -0.00032 0.00174 D14 3.11381 0.00000 -0.00026 0.00000 -0.00026 3.11355 D15 3.12297 -0.00001 -0.00031 -0.00010 -0.00040 3.12256 D16 -0.04847 -0.00001 -0.00035 0.00000 -0.00034 -0.04881 D17 -2.75836 0.00000 0.00061 -0.00016 0.00046 -2.75790 D18 1.42583 0.00000 0.00073 -0.00017 0.00055 1.42639 D19 -0.61577 0.00000 0.00048 -0.00011 0.00037 -0.61540 D20 0.40366 0.00000 0.00070 -0.00016 0.00054 0.40420 D21 -1.69533 0.00000 0.00081 -0.00018 0.00064 -1.69470 D22 2.54625 0.00000 0.00056 -0.00011 0.00045 2.54671 D23 -0.00348 0.00000 0.00011 0.00005 0.00015 -0.00333 D24 3.13586 0.00000 0.00014 0.00003 0.00016 3.13602 D25 -3.11731 0.00000 0.00014 -0.00004 0.00009 -3.11722 D26 0.02203 0.00000 0.00017 -0.00006 0.00010 0.02214 D27 0.23554 0.00000 -0.00065 0.00009 -0.00055 0.23499 D28 2.25568 0.00000 -0.00065 0.00012 -0.00052 2.25515 D29 -1.89649 0.00000 -0.00047 0.00007 -0.00040 -1.89689 D30 -2.93511 0.00000 -0.00068 0.00019 -0.00049 -2.93560 D31 -0.91498 0.00000 -0.00068 0.00021 -0.00046 -0.91544 D32 1.21604 0.00000 -0.00050 0.00017 -0.00034 1.21570 D33 0.00328 0.00000 0.00006 0.00001 0.00007 0.00335 D34 -3.14102 0.00000 0.00005 0.00006 0.00011 -3.14091 D35 -3.13606 0.00000 0.00003 0.00003 0.00006 -3.13601 D36 0.00282 0.00000 0.00002 0.00007 0.00009 0.00292 D37 -0.79614 0.00001 -0.00026 0.00021 -0.00005 -0.79620 D38 1.18406 0.00000 -0.00010 0.00023 0.00012 1.18418 D39 1.32440 0.00000 -0.00033 0.00020 -0.00013 1.32427 D40 -2.97858 0.00000 -0.00017 0.00021 0.00005 -2.97853 D41 -2.96093 0.00000 -0.00024 0.00018 -0.00006 -2.96099 D42 -0.98073 0.00000 -0.00008 0.00019 0.00011 -0.98062 D43 -0.84882 0.00000 0.00108 -0.00005 0.00102 -0.84779 D44 -2.96405 0.00000 0.00113 -0.00009 0.00104 -2.96301 D45 1.30817 0.00000 0.00098 -0.00006 0.00092 1.30909 D46 1.06528 -0.00001 -0.00061 -0.00011 -0.00071 1.06457 D47 -0.88357 -0.00001 -0.00062 -0.00012 -0.00074 -0.88431 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001691 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-2.266197D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,10) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0883 -DE/DX = 0.0 ! ! R13 R(9,13) 1.8229 -DE/DX = 0.0 ! ! R14 R(9,18) 1.1096 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1082 -DE/DX = 0.0 ! ! R16 R(10,14) 1.4271 -DE/DX = 0.0 ! ! R17 R(10,16) 1.1111 -DE/DX = 0.0 ! ! R18 R(10,17) 1.1119 -DE/DX = 0.0 ! ! R19 R(13,14) 1.6874 -DE/DX = 0.0 ! ! R20 R(13,15) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9027 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0677 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0294 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8193 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.555 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6255 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2005 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.8601 -DE/DX = 0.0 ! ! A9 A(4,3,9) 122.9292 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5328 -DE/DX = 0.0 ! ! A11 A(3,4,10) 123.7583 -DE/DX = 0.0 ! ! A12 A(5,4,10) 116.6883 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8285 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.668 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5034 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7159 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.123 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1609 -DE/DX = 0.0 ! ! A19 A(3,9,13) 113.695 -DE/DX = 0.0 ! ! A20 A(3,9,18) 109.6367 -DE/DX = 0.0 ! ! A21 A(3,9,19) 110.9426 -DE/DX = 0.0 ! ! A22 A(13,9,18) 107.4334 -DE/DX = 0.0 ! ! A23 A(13,9,19) 108.6116 -DE/DX = 0.0 ! ! A24 A(18,9,19) 106.1936 -DE/DX = 0.0 ! ! A25 A(4,10,14) 114.6727 -DE/DX = 0.0 ! ! A26 A(4,10,16) 111.8324 -DE/DX = 0.0 ! ! A27 A(4,10,17) 110.5143 -DE/DX = 0.0 ! ! A28 A(14,10,16) 102.1906 -DE/DX = 0.0 ! ! A29 A(14,10,17) 107.8596 -DE/DX = 0.0 ! ! A30 A(16,10,17) 109.3692 -DE/DX = 0.0 ! ! A31 A(9,13,14) 97.2025 -DE/DX = 0.0 ! ! A32 A(9,13,15) 107.5851 -DE/DX = 0.0 ! ! A33 A(14,13,15) 109.7909 -DE/DX = 0.0 ! ! A34 A(10,14,13) 117.776 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.017 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.8421 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.8623 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0371 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0957 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9408 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7836 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0615 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0287 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -178.9034 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.8538 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 1.2715 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1182 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 178.4084 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 178.9329 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -2.7769 -DE/DX = 0.0 ! ! D17 D(2,3,9,13) -158.0426 -DE/DX = 0.0 ! ! D18 D(2,3,9,18) 81.6943 -DE/DX = 0.0 ! ! D19 D(2,3,9,19) -35.2809 -DE/DX = 0.0 ! ! D20 D(4,3,9,13) 23.1277 -DE/DX = 0.0 ! ! D21 D(4,3,9,18) -97.1354 -DE/DX = 0.0 ! ! D22 D(4,3,9,19) 145.8895 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1996 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) 179.6715 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) -178.6086 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) 1.2624 -DE/DX = 0.0 ! ! D27 D(3,4,10,14) 13.4954 -DE/DX = 0.0 ! ! D28 D(3,4,10,16) 129.2407 -DE/DX = 0.0 ! ! D29 D(3,4,10,17) -108.661 -DE/DX = 0.0 ! ! D30 D(5,4,10,14) -168.1697 -DE/DX = 0.0 ! ! D31 D(5,4,10,16) -52.4243 -DE/DX = 0.0 ! ! D32 D(5,4,10,17) 69.674 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.188 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.967 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.6832 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1618 -DE/DX = 0.0 ! ! D37 D(3,9,13,14) -45.6157 -DE/DX = 0.0 ! ! D38 D(3,9,13,15) 67.8415 -DE/DX = 0.0 ! ! D39 D(18,9,13,14) 75.8828 -DE/DX = 0.0 ! ! D40 D(18,9,13,15) -170.6601 -DE/DX = 0.0 ! ! D41 D(19,9,13,14) -169.6488 -DE/DX = 0.0 ! ! D42 D(19,9,13,15) -56.1916 -DE/DX = 0.0 ! ! D43 D(4,10,14,13) -48.6336 -DE/DX = 0.0 ! ! D44 D(16,10,14,13) -169.8276 -DE/DX = 0.0 ! ! D45 D(17,10,14,13) 74.9525 -DE/DX = 0.0 ! ! D46 D(9,13,14,10) 61.036 -DE/DX = 0.0 ! ! D47 D(15,13,14,10) -50.6251 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916508 -0.933928 0.120993 2 6 0 1.668867 -1.368131 0.564009 3 6 0 0.549970 -0.513094 0.521100 4 6 0 0.703392 0.792023 0.024502 5 6 0 1.966487 1.219827 -0.421920 6 6 0 3.067506 0.366912 -0.373807 7 1 0 3.772538 -1.605754 0.157612 8 1 0 1.557284 -2.381875 0.945360 9 6 0 -0.747276 -1.037233 1.034818 10 6 0 -0.427177 1.778014 -0.099700 11 1 0 2.086844 2.230095 -0.812598 12 1 0 4.040119 0.709460 -0.721656 13 16 0 -2.203471 -0.156285 0.381836 14 8 0 -1.616935 1.411127 0.597819 15 8 0 -2.298330 -0.457461 -1.047737 16 1 0 -0.175459 2.755871 0.363957 17 1 0 -0.692623 1.933938 -1.168169 18 1 0 -0.773514 -0.948870 2.140566 19 1 0 -0.855952 -2.116566 0.808367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393342 0.000000 3 C 2.436737 1.408851 0.000000 4 C 2.808220 2.426824 1.404806 0.000000 5 C 2.415772 2.785347 2.428749 1.406314 0.000000 6 C 1.399933 2.417864 2.813052 2.434831 1.393564 7 H 1.088797 2.155703 3.422130 3.897013 3.403173 8 H 2.150260 1.088832 2.164953 3.413318 3.874165 9 C 3.777441 2.483727 1.490461 2.543885 3.818496 10 C 4.310866 3.838247 2.566980 1.505254 2.478916 11 H 3.401614 3.875175 3.415526 2.163961 1.089843 12 H 2.161778 3.404725 3.901310 3.420134 2.156448 13 S 5.185263 4.061620 2.779954 3.078445 4.464107 14 O 5.126280 4.303709 2.898963 2.468987 3.730600 15 O 5.365397 4.377864 3.252254 3.423630 4.625322 16 H 4.820156 4.522051 3.352174 2.178143 2.750448 17 H 4.786692 4.413698 3.222675 2.162242 2.852666 18 H 4.206561 2.937097 2.136394 3.112826 4.333265 19 H 4.012800 2.644726 2.151803 3.392032 4.539965 6 7 8 9 10 6 C 0.000000 7 H 2.161224 0.000000 8 H 3.402470 2.475936 0.000000 9 C 4.302140 4.639119 2.669656 0.000000 10 C 3.778776 5.399417 4.725983 3.052082 0.000000 11 H 2.150741 4.300769 4.963982 4.703255 2.651962 12 H 1.088262 2.490969 4.301135 5.390295 4.635232 13 S 5.350507 6.153366 4.406142 1.822898 2.669945 14 O 4.896777 6.192073 4.958156 2.634717 1.427117 15 O 5.470463 6.294988 4.747796 2.660627 3.065508 16 H 4.094904 5.886682 5.453151 3.894183 1.111100 17 H 4.150319 5.850194 5.306159 3.699188 1.111935 18 H 4.775645 5.003018 2.985740 1.109584 3.546073 19 H 4.791526 4.701843 2.431638 1.108174 4.021963 11 12 13 14 15 11 H 0.000000 12 H 2.477072 0.000000 13 S 5.052552 6.399189 0.000000 14 O 4.046970 5.851121 1.687439 0.000000 15 O 5.148592 6.453214 1.464030 2.581429 0.000000 16 H 2.603600 4.810140 3.548775 1.985166 4.101824 17 H 2.817725 4.908927 3.009021 2.060679 2.882983 18 H 5.196984 5.840670 2.401270 2.942959 3.568168 19 H 5.493726 5.856526 2.416700 3.614974 2.877186 16 17 18 19 16 H 0.000000 17 H 1.813957 0.000000 18 H 4.152001 4.389174 0.000000 19 H 4.939758 4.509983 1.773433 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958304 -0.860148 0.128839 2 6 0 -1.719108 -1.443586 -0.126889 3 6 0 -0.559209 -0.652507 -0.243875 4 6 0 -0.662706 0.741080 -0.100063 5 6 0 -1.917791 1.319836 0.159784 6 6 0 -3.059538 0.528750 0.272112 7 1 0 -3.846488 -1.483411 0.219123 8 1 0 -1.646457 -2.524625 -0.234745 9 6 0 0.727476 -1.342842 -0.542795 10 6 0 0.512603 1.678860 -0.170837 11 1 0 -1.999741 2.400244 0.277086 12 1 0 -4.025450 0.988131 0.472853 13 16 0 2.201780 -0.385822 -0.059578 14 8 0 1.707405 1.098282 -0.692412 15 8 0 2.225412 -0.318046 1.402691 16 1 0 0.330828 2.516579 -0.877751 17 1 0 0.744471 2.089719 0.836054 18 1 0 0.800976 -1.539104 -1.632407 19 1 0 0.770319 -2.332922 -0.046854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490171 0.7369025 0.6155964 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06582 -1.00319 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51515 -0.48779 Alpha occ. eigenvalues -- -0.47459 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01027 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22872 0.23396 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201278 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896928 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092779 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142159 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158017 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.854404 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847933 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.606973 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019476 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852358 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850818 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 4.784115 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.572213 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.691611 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844765 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852883 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805157 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.807100 Mulliken charges: 1 1 C -0.119033 2 C -0.201278 3 C 0.103072 4 C -0.092779 5 C -0.142159 6 C -0.158017 7 H 0.145596 8 H 0.152067 9 C -0.606973 10 C -0.019476 11 H 0.147642 12 H 0.149182 13 S 1.215885 14 O -0.572213 15 O -0.691611 16 H 0.155235 17 H 0.147117 18 H 0.194843 19 H 0.192900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026563 2 C -0.049211 3 C 0.103072 4 C -0.092779 5 C 0.005483 6 C -0.008835 9 C -0.219231 10 C 0.282876 13 S 1.215885 14 O -0.572213 15 O -0.691611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4428 Y= -0.9266 Z= -2.6643 Tot= 3.1684 N-N= 3.431232141484D+02 E-N=-6.145773543747D+02 KE=-3.440772292214D+01 1|1| IMPERIAL COLLEGE-CHWS-105|FOpt|RPM6|ZDO|C8H8O2S1|DP2615|21-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,2.916507927,-0.9339280323,0.1209932727|C,1.668867 0539,-1.3681310706,0.5640089235|C,0.5499697892,-0.5130944899,0.5211001 669|C,0.703391839,0.792022603,0.0245021589|C,1.9664866422,1.2198267722 ,-0.4219202591|C,3.0675059372,0.3669124526,-0.3738068707|H,3.772537718 2,-1.6057544749,0.1576116789|H,1.5572843037,-2.3818750854,0.9453597257 |C,-0.7472760284,-1.0372325052,1.0348177504|C,-0.4271770321,1.77801387 07,-0.099699881|H,2.0868435936,2.2300950562,-0.8125980831|H,4.04011907 ,0.709459682,-0.7216555869|S,-2.2034709252,-0.1562848055,0.381836141|O ,-1.616935008,1.4111265231,0.5978194735|O,-2.2983301782,-0.4574613537, -1.0477365327|H,-0.1754586612,2.7558706052,0.3639566913|H,-0.692622629 8,1.9339379405,-1.1681685098|H,-0.7735137335,-0.9488699681,2.140566089 2|H,-0.8559516778,-2.11656572,0.8083666515||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.0780082|RMSD=6.484e-009|RMSF=1.772e-005|Dipole=0.604490 7,-0.1184682,1.0837189|PG=C01 [X(C8H8O2S1)]||@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 3 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 14:46:50 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.916507927,-0.9339280323,0.1209932727 C,0,1.6688670539,-1.3681310706,0.5640089235 C,0,0.5499697892,-0.5130944899,0.5211001669 C,0,0.703391839,0.792022603,0.0245021589 C,0,1.9664866422,1.2198267722,-0.4219202591 C,0,3.0675059372,0.3669124526,-0.3738068707 H,0,3.7725377182,-1.6057544749,0.1576116789 H,0,1.5572843037,-2.3818750854,0.9453597257 C,0,-0.7472760284,-1.0372325052,1.0348177504 C,0,-0.4271770321,1.7780138707,-0.099699881 H,0,2.0868435936,2.2300950562,-0.8125980831 H,0,4.04011907,0.709459682,-0.7216555869 S,0,-2.2034709252,-0.1562848055,0.381836141 O,0,-1.616935008,1.4111265231,0.5978194735 O,0,-2.2983301782,-0.4574613537,-1.0477365327 H,0,-0.1754586612,2.7558706052,0.3639566913 H,0,-0.6926226298,1.9339379405,-1.1681685098 H,0,-0.7735137335,-0.9488699681,2.1405660892 H,0,-0.8559516778,-2.11656572,0.8083666515 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.8229 calculate D2E/DX2 analytically ! ! R14 R(9,18) 1.1096 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1082 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.4271 calculate D2E/DX2 analytically ! ! R17 R(10,16) 1.1111 calculate D2E/DX2 analytically ! ! R18 R(10,17) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.6874 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9027 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0677 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0294 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8193 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.555 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6255 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2005 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.8601 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 122.9292 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5328 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 123.7583 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 116.6883 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8285 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.668 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5034 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7159 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.123 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1609 calculate D2E/DX2 analytically ! ! A19 A(3,9,13) 113.695 calculate D2E/DX2 analytically ! ! A20 A(3,9,18) 109.6367 calculate D2E/DX2 analytically ! ! A21 A(3,9,19) 110.9426 calculate D2E/DX2 analytically ! ! A22 A(13,9,18) 107.4334 calculate D2E/DX2 analytically ! ! A23 A(13,9,19) 108.6116 calculate D2E/DX2 analytically ! ! A24 A(18,9,19) 106.1936 calculate D2E/DX2 analytically ! ! A25 A(4,10,14) 114.6727 calculate D2E/DX2 analytically ! ! A26 A(4,10,16) 111.8324 calculate D2E/DX2 analytically ! ! A27 A(4,10,17) 110.5143 calculate D2E/DX2 analytically ! ! A28 A(14,10,16) 102.1906 calculate D2E/DX2 analytically ! ! A29 A(14,10,17) 107.8596 calculate D2E/DX2 analytically ! ! A30 A(16,10,17) 109.3692 calculate D2E/DX2 analytically ! ! A31 A(9,13,14) 97.2025 calculate D2E/DX2 analytically ! ! A32 A(9,13,15) 107.5851 calculate D2E/DX2 analytically ! ! A33 A(14,13,15) 109.7909 calculate D2E/DX2 analytically ! ! A34 A(10,14,13) 117.776 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.017 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.8421 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.8623 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0371 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0957 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9408 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7836 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0615 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0287 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -178.9034 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.8538 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 1.2715 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1182 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 178.4084 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) 178.9329 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) -2.7769 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,13) -158.0426 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,18) 81.6943 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,19) -35.2809 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,13) 23.1277 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,18) -97.1354 calculate D2E/DX2 analytically ! ! D22 D(4,3,9,19) 145.8895 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1996 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) 179.6715 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) -178.6086 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) 1.2624 calculate D2E/DX2 analytically ! ! D27 D(3,4,10,14) 13.4954 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,16) 129.2407 calculate D2E/DX2 analytically ! ! D29 D(3,4,10,17) -108.661 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,14) -168.1697 calculate D2E/DX2 analytically ! ! D31 D(5,4,10,16) -52.4243 calculate D2E/DX2 analytically ! ! D32 D(5,4,10,17) 69.674 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.188 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.967 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.6832 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1618 calculate D2E/DX2 analytically ! ! D37 D(3,9,13,14) -45.6157 calculate D2E/DX2 analytically ! ! D38 D(3,9,13,15) 67.8415 calculate D2E/DX2 analytically ! ! D39 D(18,9,13,14) 75.8828 calculate D2E/DX2 analytically ! ! D40 D(18,9,13,15) -170.6601 calculate D2E/DX2 analytically ! ! D41 D(19,9,13,14) -169.6488 calculate D2E/DX2 analytically ! ! D42 D(19,9,13,15) -56.1916 calculate D2E/DX2 analytically ! ! D43 D(4,10,14,13) -48.6336 calculate D2E/DX2 analytically ! ! D44 D(16,10,14,13) -169.8276 calculate D2E/DX2 analytically ! ! D45 D(17,10,14,13) 74.9525 calculate D2E/DX2 analytically ! ! D46 D(9,13,14,10) 61.036 calculate D2E/DX2 analytically ! ! D47 D(15,13,14,10) -50.6251 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916508 -0.933928 0.120993 2 6 0 1.668867 -1.368131 0.564009 3 6 0 0.549970 -0.513094 0.521100 4 6 0 0.703392 0.792023 0.024502 5 6 0 1.966487 1.219827 -0.421920 6 6 0 3.067506 0.366912 -0.373807 7 1 0 3.772538 -1.605754 0.157612 8 1 0 1.557284 -2.381875 0.945360 9 6 0 -0.747276 -1.037233 1.034818 10 6 0 -0.427177 1.778014 -0.099700 11 1 0 2.086844 2.230095 -0.812598 12 1 0 4.040119 0.709460 -0.721656 13 16 0 -2.203471 -0.156285 0.381836 14 8 0 -1.616935 1.411127 0.597819 15 8 0 -2.298330 -0.457461 -1.047737 16 1 0 -0.175459 2.755871 0.363957 17 1 0 -0.692623 1.933938 -1.168169 18 1 0 -0.773514 -0.948870 2.140566 19 1 0 -0.855952 -2.116566 0.808367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393342 0.000000 3 C 2.436737 1.408851 0.000000 4 C 2.808220 2.426824 1.404806 0.000000 5 C 2.415772 2.785347 2.428749 1.406314 0.000000 6 C 1.399933 2.417864 2.813052 2.434831 1.393564 7 H 1.088797 2.155703 3.422130 3.897013 3.403173 8 H 2.150260 1.088832 2.164953 3.413318 3.874165 9 C 3.777441 2.483727 1.490461 2.543885 3.818496 10 C 4.310866 3.838247 2.566980 1.505254 2.478916 11 H 3.401614 3.875175 3.415526 2.163961 1.089843 12 H 2.161778 3.404725 3.901310 3.420134 2.156448 13 S 5.185263 4.061620 2.779954 3.078445 4.464107 14 O 5.126280 4.303709 2.898963 2.468987 3.730600 15 O 5.365397 4.377864 3.252254 3.423630 4.625322 16 H 4.820156 4.522051 3.352174 2.178143 2.750448 17 H 4.786692 4.413698 3.222675 2.162242 2.852666 18 H 4.206561 2.937097 2.136394 3.112826 4.333265 19 H 4.012800 2.644726 2.151803 3.392032 4.539965 6 7 8 9 10 6 C 0.000000 7 H 2.161224 0.000000 8 H 3.402470 2.475936 0.000000 9 C 4.302140 4.639119 2.669656 0.000000 10 C 3.778776 5.399417 4.725983 3.052082 0.000000 11 H 2.150741 4.300769 4.963982 4.703255 2.651962 12 H 1.088262 2.490969 4.301135 5.390295 4.635232 13 S 5.350507 6.153366 4.406142 1.822898 2.669945 14 O 4.896777 6.192073 4.958156 2.634717 1.427117 15 O 5.470463 6.294988 4.747796 2.660627 3.065508 16 H 4.094904 5.886682 5.453151 3.894183 1.111100 17 H 4.150319 5.850194 5.306159 3.699188 1.111935 18 H 4.775645 5.003018 2.985740 1.109584 3.546073 19 H 4.791526 4.701843 2.431638 1.108174 4.021963 11 12 13 14 15 11 H 0.000000 12 H 2.477072 0.000000 13 S 5.052552 6.399189 0.000000 14 O 4.046970 5.851121 1.687439 0.000000 15 O 5.148592 6.453214 1.464030 2.581429 0.000000 16 H 2.603600 4.810140 3.548775 1.985166 4.101824 17 H 2.817725 4.908927 3.009021 2.060679 2.882983 18 H 5.196984 5.840670 2.401270 2.942959 3.568168 19 H 5.493726 5.856526 2.416700 3.614974 2.877186 16 17 18 19 16 H 0.000000 17 H 1.813957 0.000000 18 H 4.152001 4.389174 0.000000 19 H 4.939758 4.509983 1.773433 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958304 -0.860148 0.128839 2 6 0 -1.719108 -1.443586 -0.126889 3 6 0 -0.559209 -0.652507 -0.243875 4 6 0 -0.662706 0.741080 -0.100063 5 6 0 -1.917791 1.319836 0.159784 6 6 0 -3.059538 0.528750 0.272112 7 1 0 -3.846488 -1.483411 0.219123 8 1 0 -1.646457 -2.524625 -0.234745 9 6 0 0.727476 -1.342842 -0.542795 10 6 0 0.512603 1.678860 -0.170837 11 1 0 -1.999741 2.400244 0.277086 12 1 0 -4.025450 0.988131 0.472853 13 16 0 2.201780 -0.385822 -0.059578 14 8 0 1.707405 1.098282 -0.692412 15 8 0 2.225412 -0.318046 1.402691 16 1 0 0.330828 2.516579 -0.877751 17 1 0 0.744471 2.089719 0.836054 18 1 0 0.800976 -1.539104 -1.632407 19 1 0 0.770319 -2.332922 -0.046854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490171 0.7369025 0.6155964 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 343.1232141484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo opt product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082262297E-01 A.U. after 2 cycles NFock= 1 Conv=0.65D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06582 -1.00319 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51515 -0.48779 Alpha occ. eigenvalues -- -0.47459 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01027 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22872 0.23396 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201278 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896928 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092779 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142159 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158017 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.854404 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847933 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.606973 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019476 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852358 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850818 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 4.784115 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.572213 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.691611 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844765 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852883 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805157 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.807100 Mulliken charges: 1 1 C -0.119033 2 C -0.201278 3 C 0.103072 4 C -0.092779 5 C -0.142159 6 C -0.158017 7 H 0.145596 8 H 0.152067 9 C -0.606973 10 C -0.019476 11 H 0.147642 12 H 0.149182 13 S 1.215885 14 O -0.572213 15 O -0.691611 16 H 0.155235 17 H 0.147117 18 H 0.194843 19 H 0.192900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026563 2 C -0.049211 3 C 0.103072 4 C -0.092779 5 C 0.005483 6 C -0.008835 9 C -0.219231 10 C 0.282876 13 S 1.215885 14 O -0.572213 15 O -0.691611 APT charges: 1 1 C -0.133483 2 C -0.242749 3 C 0.192385 4 C -0.109811 5 C -0.124415 6 C -0.241842 7 H 0.180703 8 H 0.178508 9 C -0.813869 10 C 0.083858 11 H 0.170479 12 H 0.188373 13 S 1.564312 14 O -0.781063 15 O -0.775196 16 H 0.131763 17 H 0.113395 18 H 0.200798 19 H 0.217872 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047219 2 C -0.064241 3 C 0.192385 4 C -0.109811 5 C 0.046064 6 C -0.053469 9 C -0.395200 10 C 0.329015 13 S 1.564312 14 O -0.781063 15 O -0.775196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4428 Y= -0.9266 Z= -2.6643 Tot= 3.1684 N-N= 3.431232141484D+02 E-N=-6.145773543825D+02 KE=-3.440772292089D+01 Exact polarizability: 119.846 0.603 102.521 -1.168 0.685 50.091 Approx polarizability: 87.925 -0.833 93.840 -2.985 0.620 44.294 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.4777 -0.1216 -0.1017 1.0667 1.1945 2.2169 Low frequencies --- 28.0259 97.2987 141.4298 Diagonal vibrational polarizability: 183.6052233 48.6521181 58.5426064 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 28.0257 97.2986 141.4298 Red. masses -- 4.1179 5.3553 2.9737 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7016 9.0475 11.4274 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.13 0.01 -0.02 0.14 0.04 0.00 0.07 2 6 0.05 -0.01 0.02 0.04 -0.01 0.22 0.04 -0.02 0.11 3 6 0.03 0.01 -0.09 -0.01 0.03 0.05 0.03 -0.01 0.03 4 6 0.02 0.01 -0.09 -0.05 0.04 -0.08 0.03 -0.01 0.02 5 6 0.04 -0.01 0.03 -0.09 0.03 -0.24 0.02 0.01 -0.09 6 6 0.06 -0.03 0.14 -0.06 0.00 -0.14 0.02 0.01 -0.09 7 1 0.09 -0.04 0.22 0.05 -0.05 0.29 0.05 -0.01 0.14 8 1 0.06 -0.01 0.02 0.09 -0.02 0.41 0.05 -0.03 0.21 9 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 10 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 11 1 0.03 -0.01 0.03 -0.14 0.05 -0.42 0.01 0.02 -0.18 12 1 0.07 -0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 -0.19 13 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 14 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 15 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 16 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 17 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 18 1 0.07 0.31 -0.25 -0.07 0.17 -0.08 -0.04 0.16 -0.14 19 1 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.5485 254.8626 294.4506 Red. masses -- 3.1012 3.3820 7.3284 Frc consts -- 0.0930 0.1294 0.3744 IR Inten -- 5.3667 3.3176 19.5556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.16 0.04 0.00 0.00 -0.11 0.06 0.00 2 6 0.04 -0.02 0.16 0.03 -0.01 0.00 -0.16 -0.08 0.05 3 6 0.03 -0.01 0.18 0.05 -0.02 0.02 -0.08 -0.19 -0.01 4 6 0.04 -0.01 0.18 0.06 -0.02 0.00 0.06 -0.19 -0.02 5 6 0.03 -0.01 0.16 0.06 -0.01 -0.01 0.12 -0.07 0.01 6 6 -0.02 0.01 -0.15 0.06 0.01 0.01 0.02 0.07 -0.02 7 1 -0.05 0.03 -0.38 0.04 0.02 0.00 -0.19 0.16 -0.01 8 1 0.07 -0.03 0.28 0.02 -0.01 0.00 -0.27 -0.09 0.12 9 6 0.00 0.03 -0.04 0.02 -0.12 0.16 -0.04 -0.08 -0.09 10 6 -0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 -0.07 -0.02 11 1 0.04 -0.03 0.28 0.07 -0.01 -0.02 0.24 -0.06 0.05 12 1 -0.06 0.02 -0.38 0.07 0.01 0.03 0.07 0.19 -0.06 13 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 -0.03 -0.03 -0.07 14 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 0.23 0.18 0.32 15 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 0.03 0.28 -0.09 16 1 -0.11 -0.15 -0.27 -0.04 0.05 0.02 -0.09 -0.23 -0.21 17 1 0.05 0.27 -0.20 -0.03 0.06 0.02 -0.29 0.16 -0.05 18 1 -0.11 0.22 -0.09 -0.03 -0.61 0.26 -0.04 0.01 -0.10 19 1 0.07 -0.05 -0.22 0.05 0.08 0.61 0.06 -0.11 -0.17 7 8 9 A A A Frequencies -- 338.9952 393.0333 410.0886 Red. masses -- 5.8895 9.0090 2.4848 Frc consts -- 0.3988 0.8199 0.2462 IR Inten -- 20.3678 26.3043 12.1421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 -0.19 -0.04 -0.02 0.02 0.00 0.06 2 6 -0.15 -0.05 0.01 -0.13 0.05 0.00 -0.02 0.00 -0.16 3 6 -0.03 -0.22 -0.02 -0.09 0.05 0.13 0.03 -0.03 0.18 4 6 0.01 -0.21 -0.03 -0.12 0.04 0.00 0.05 -0.03 0.20 5 6 0.11 -0.02 -0.02 -0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 0.02 0.14 0.01 -0.20 -0.05 0.11 0.03 0.00 0.03 7 1 -0.16 0.24 0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 8 1 -0.32 -0.06 0.03 -0.10 0.06 -0.08 -0.09 0.04 -0.55 9 6 0.10 0.00 -0.05 0.02 0.20 0.10 0.00 0.00 0.00 10 6 -0.07 -0.13 0.01 0.09 -0.17 -0.05 -0.01 0.02 0.00 11 1 0.28 -0.01 -0.05 -0.25 -0.03 -0.10 -0.06 0.05 -0.54 12 1 0.08 0.26 0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 13 16 0.07 0.19 0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 14 8 -0.10 0.02 -0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 15 8 0.02 -0.16 0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 16 1 -0.20 -0.02 0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 17 1 -0.04 -0.26 0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 18 1 0.18 0.19 -0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 19 1 0.26 -0.04 -0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0720 454.8278 568.7215 Red. masses -- 6.2487 2.7004 6.2553 Frc consts -- 0.7033 0.3291 1.1921 IR Inten -- 21.6991 1.4249 1.5888 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.08 -0.02 -0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 -0.03 -0.06 0.01 -0.08 -0.03 0.31 0.07 3 6 0.14 -0.02 -0.12 -0.06 0.02 -0.12 0.18 0.00 -0.05 4 6 -0.11 -0.05 0.06 0.04 0.00 0.12 0.14 0.01 0.03 5 6 -0.07 0.07 0.06 0.01 -0.04 0.09 -0.04 -0.29 -0.06 6 6 -0.10 0.14 -0.07 -0.05 -0.02 -0.19 -0.25 -0.03 0.08 7 1 0.17 0.06 0.25 0.04 -0.08 0.57 -0.09 -0.17 -0.13 8 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 -0.05 0.28 0.11 9 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 0.10 -0.21 -0.10 10 6 -0.21 -0.03 0.02 0.06 -0.01 -0.01 0.08 0.16 0.02 11 1 0.05 0.07 0.13 0.00 -0.06 0.23 -0.06 -0.26 -0.17 12 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 -0.14 0.14 0.14 13 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 14 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 15 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 16 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 17 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 18 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 0.16 -0.22 -0.09 19 1 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 13 14 15 A A A Frequencies -- 613.8519 639.2266 663.1627 Red. masses -- 6.2049 3.4234 5.8206 Frc consts -- 1.3776 0.8242 1.5082 IR Inten -- 36.0199 26.3093 68.2117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 -0.01 0.02 0.01 -0.08 -0.02 0.00 0.06 2 6 -0.15 -0.04 0.05 0.03 -0.01 0.08 0.02 0.10 -0.06 3 6 -0.14 0.03 -0.09 -0.03 0.03 -0.19 0.08 0.00 0.19 4 6 0.17 0.06 -0.02 0.00 -0.02 0.22 0.01 0.04 -0.19 5 6 0.18 -0.07 -0.07 -0.06 0.05 -0.07 0.02 -0.07 0.05 6 6 0.19 -0.10 -0.02 -0.01 0.00 0.08 -0.05 -0.02 -0.05 7 1 -0.28 0.02 0.01 0.00 0.01 -0.22 0.05 -0.09 0.12 8 1 -0.02 -0.05 0.24 0.09 -0.04 0.36 -0.01 0.12 -0.34 9 6 -0.08 0.08 0.01 -0.03 0.00 -0.10 0.01 -0.03 0.02 10 6 0.03 0.24 0.07 0.06 -0.12 0.04 0.08 -0.08 -0.03 11 1 0.07 -0.08 -0.04 -0.10 0.07 -0.39 0.05 -0.09 0.32 12 1 0.30 0.09 0.10 -0.02 -0.06 0.20 -0.04 0.04 -0.13 13 16 0.13 0.02 -0.02 -0.05 0.10 -0.01 -0.09 0.18 -0.05 14 8 -0.21 -0.17 0.10 0.07 -0.14 0.04 0.03 -0.32 0.17 15 8 -0.05 0.02 -0.02 0.02 0.01 0.00 0.00 0.01 -0.05 16 1 0.13 0.07 -0.18 0.00 -0.32 -0.19 0.46 -0.01 -0.02 17 1 0.03 0.48 -0.05 0.19 0.14 -0.10 0.03 -0.23 0.06 18 1 -0.05 0.06 0.02 0.11 -0.34 0.00 -0.12 0.21 -0.04 19 1 -0.12 0.12 0.07 -0.06 0.15 0.23 0.17 -0.10 -0.20 16 17 18 A A A Frequencies -- 746.9916 792.7554 828.0778 Red. masses -- 4.9323 1.2670 4.6028 Frc consts -- 1.6215 0.4691 1.8596 IR Inten -- 22.7621 47.7902 13.0724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 2 6 0.03 0.05 -0.01 0.00 0.02 0.05 -0.02 0.28 0.01 3 6 0.03 -0.01 -0.08 0.01 0.01 -0.01 0.10 0.10 0.04 4 6 0.06 -0.08 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 5 6 0.06 -0.16 -0.05 0.03 -0.02 0.04 0.06 0.12 -0.02 6 6 -0.06 0.03 0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 7 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 8 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 9 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 10 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 11 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 12 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 13 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 14 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 15 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 16 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 17 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 18 1 0.31 0.39 0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 19 1 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8614 873.4653 897.5145 Red. masses -- 1.9680 2.7177 1.4064 Frc consts -- 0.8473 1.2216 0.6675 IR Inten -- 41.3162 16.6364 10.1620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 -0.10 -0.03 0.01 -0.02 0.01 -0.06 2 6 -0.03 0.01 -0.02 -0.06 -0.09 0.04 -0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 -0.09 0.05 0.01 -0.01 0.05 4 6 -0.04 0.03 0.02 -0.06 0.05 0.01 0.00 0.00 0.00 5 6 -0.02 0.10 0.05 -0.06 0.15 -0.02 0.02 -0.01 0.09 6 6 0.05 -0.04 0.04 0.01 -0.02 -0.04 0.00 0.00 0.03 7 1 -0.10 0.01 -0.11 -0.16 0.07 0.06 0.05 -0.02 0.43 8 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 0.06 -0.06 0.51 9 6 0.10 -0.10 0.15 0.22 0.03 -0.11 0.02 0.02 -0.05 10 6 0.02 0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 -0.06 11 1 -0.16 0.12 -0.26 -0.11 0.10 0.31 -0.09 0.05 -0.53 12 1 -0.03 -0.03 -0.32 0.03 -0.08 0.26 -0.03 0.02 -0.18 13 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 14 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.02 15 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 16 1 0.05 0.04 0.01 0.16 0.12 0.01 0.11 0.19 0.12 17 1 0.04 0.00 0.00 0.12 0.08 -0.01 -0.04 -0.19 0.05 18 1 0.38 0.47 0.03 0.22 -0.38 -0.02 -0.12 -0.18 -0.01 19 1 0.02 -0.33 -0.40 0.43 0.16 0.22 0.12 0.10 0.11 22 23 24 A A A Frequencies -- 943.8703 971.1845 984.4310 Red. masses -- 1.6087 1.7347 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2891 8.7439 0.4740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.02 0.00 -0.10 -0.02 0.01 -0.13 2 6 -0.02 0.01 -0.10 0.01 -0.01 0.09 0.01 -0.01 0.07 3 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 0.01 -0.08 -0.02 0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 -0.01 0.09 0.00 0.00 0.00 0.02 -0.01 0.15 7 1 -0.04 0.01 -0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 8 1 0.08 -0.04 0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 9 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.04 -0.03 0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 11 1 0.03 -0.01 0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 12 1 -0.09 0.03 -0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 13 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 15 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 17 1 0.05 0.35 -0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 18 1 -0.17 -0.10 -0.02 0.04 0.01 0.00 0.06 0.02 0.01 19 1 0.15 0.04 0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0308 1070.2354 1092.8809 Red. masses -- 2.3502 5.3015 1.7025 Frc consts -- 1.5500 3.5777 1.1981 IR Inten -- 95.9800 123.9859 39.6735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.00 -0.05 0.18 0.02 0.01 -0.05 -0.01 2 6 0.08 0.04 0.02 0.17 0.05 -0.03 -0.04 0.00 0.03 3 6 -0.06 -0.07 -0.09 -0.11 -0.17 0.03 0.02 0.04 -0.07 4 6 -0.05 0.05 0.03 -0.12 0.16 0.03 0.03 -0.05 0.00 5 6 0.07 0.01 -0.01 0.17 0.00 -0.03 -0.05 0.02 0.01 6 6 -0.01 -0.08 -0.01 -0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 0.12 -0.14 -0.03 0.27 -0.29 -0.07 -0.05 0.03 0.00 8 1 -0.13 0.04 -0.10 -0.38 0.00 0.10 0.16 0.03 -0.10 9 6 0.00 -0.01 0.06 -0.06 0.00 -0.03 0.01 -0.01 0.03 10 6 -0.02 0.00 0.00 0.06 -0.08 -0.02 0.01 0.01 -0.01 11 1 -0.15 -0.01 -0.01 -0.40 -0.05 0.06 0.13 0.04 -0.03 12 1 0.07 0.09 0.00 0.17 0.25 0.00 -0.07 -0.11 0.00 13 16 0.00 -0.01 -0.09 0.01 0.00 0.14 0.00 0.00 0.08 14 8 0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 15 8 0.01 0.01 0.19 -0.01 -0.01 -0.27 0.00 0.00 -0.13 16 1 0.06 0.01 -0.01 0.08 -0.04 -0.03 -0.07 0.04 0.05 17 1 0.03 -0.01 -0.01 0.06 0.06 -0.06 0.02 -0.01 0.00 18 1 -0.66 0.13 -0.05 0.14 -0.10 0.02 -0.71 0.06 -0.04 19 1 0.58 -0.05 -0.08 0.17 0.09 0.13 0.59 0.01 -0.02 28 29 30 A A A Frequencies -- 1114.6067 1151.5144 1155.3885 Red. masses -- 5.7612 1.2214 1.3541 Frc consts -- 4.2171 0.9542 1.0650 IR Inten -- 37.0925 4.8518 4.0662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 2 6 -0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 3 6 -0.05 0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 4 6 0.10 0.10 0.04 0.01 0.06 -0.03 -0.03 0.00 -0.01 5 6 -0.01 0.00 -0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 6 6 -0.09 0.06 0.02 0.01 0.00 0.00 -0.08 0.05 0.02 7 1 -0.08 0.05 0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 8 1 0.24 -0.07 -0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 9 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 10 6 0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 11 1 0.07 0.01 0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 12 1 -0.07 0.07 0.02 0.08 0.15 0.00 0.16 0.52 0.02 13 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 15 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.61 -0.11 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 17 1 -0.26 -0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 18 1 -0.05 -0.05 -0.01 -0.04 -0.06 0.00 0.09 0.01 0.00 19 1 0.03 -0.10 -0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1162.4969 1204.4510 1234.9924 Red. masses -- 1.3676 1.1579 1.1518 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2284 39.4229 44.1034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.03 0.00 2 6 0.02 -0.06 -0.01 0.01 -0.02 0.00 -0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 -0.02 0.06 0.01 -0.01 4 6 -0.02 0.06 0.03 -0.02 -0.01 0.00 0.01 -0.03 0.00 5 6 -0.01 -0.07 -0.01 0.00 0.01 0.00 -0.05 0.01 0.01 6 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 7 1 -0.26 0.38 0.08 0.06 -0.12 -0.02 0.14 -0.21 -0.04 8 1 0.27 -0.03 -0.05 -0.27 -0.04 0.02 -0.35 -0.05 0.05 9 6 0.03 -0.02 0.00 0.07 0.07 0.04 0.04 -0.04 -0.02 10 6 -0.07 -0.01 0.04 0.01 0.01 0.00 0.02 -0.01 -0.01 11 1 -0.26 -0.09 0.05 0.05 0.01 -0.01 -0.28 -0.01 0.04 12 1 0.24 0.48 0.01 0.07 0.15 0.00 0.19 0.39 0.00 13 16 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 14 8 0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.29 -0.07 -0.13 0.03 -0.01 -0.02 0.01 0.05 0.07 17 1 -0.42 0.00 0.11 -0.02 -0.01 0.01 -0.04 0.08 -0.03 18 1 -0.02 -0.05 0.00 -0.40 -0.48 0.09 -0.24 0.42 -0.12 19 1 0.10 -0.04 -0.06 -0.45 -0.22 -0.46 -0.27 0.16 0.39 34 35 36 A A A Frequencies -- 1242.6992 1245.3251 1275.7769 Red. masses -- 1.1667 1.2190 1.4383 Frc consts -- 1.0616 1.1139 1.3793 IR Inten -- 19.1095 4.0835 45.9147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 -0.05 0.04 0.01 2 6 0.05 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.03 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 -0.06 -0.01 0.01 4 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 0.07 0.04 0.00 5 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.08 0.03 -0.01 6 6 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.05 0.01 0.01 7 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 0.02 -0.06 -0.01 8 1 0.14 0.01 -0.02 -0.02 0.00 0.00 0.31 0.00 -0.05 9 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.10 -0.02 -0.02 10 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 -0.01 0.00 11 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 -0.20 0.01 0.04 12 1 -0.04 -0.08 0.00 0.03 0.07 0.00 -0.22 -0.35 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.00 0.01 0.00 0.01 -0.02 -0.01 0.03 -0.04 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.27 0.31 0.33 0.00 0.30 0.42 -0.41 0.01 0.14 17 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 -0.48 0.03 0.10 18 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 -0.24 0.11 -0.05 19 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 -0.35 0.03 0.12 37 38 39 A A A Frequencies -- 1282.1154 1304.2948 1347.7492 Red. masses -- 2.0717 1.3127 4.2137 Frc consts -- 2.0064 1.3157 4.5096 IR Inten -- 32.7244 16.5207 1.8435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 2 6 0.01 0.06 0.00 0.06 0.00 -0.01 0.14 -0.11 -0.03 3 6 0.06 -0.13 -0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 4 6 -0.05 -0.16 -0.01 -0.04 0.01 0.01 0.21 0.05 -0.03 5 6 -0.03 0.05 0.01 -0.03 0.01 0.00 0.10 0.15 0.00 6 6 0.01 0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 0.03 7 1 -0.06 0.10 0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 8 1 0.60 0.10 -0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 9 6 -0.09 0.07 0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 10 6 0.14 0.07 -0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 11 1 -0.65 -0.02 0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 12 1 0.08 0.15 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 13 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 15 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 1 -0.09 0.04 0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 17 1 -0.06 -0.01 0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 18 1 0.00 -0.10 0.04 0.12 -0.02 0.02 0.07 0.00 0.04 19 1 -0.09 -0.01 -0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 40 41 42 A A A Frequencies -- 1477.8780 1535.4257 1645.0574 Red. masses -- 4.6875 4.9083 10.4048 Frc consts -- 6.0322 6.8177 16.5900 IR Inten -- 18.4645 35.5608 0.9210 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.20 0.01 2 6 0.00 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 3 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 4 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 5 6 -0.06 0.17 0.03 -0.20 0.04 0.04 0.34 0.19 -0.04 6 6 -0.17 -0.17 0.01 0.04 -0.22 -0.03 -0.26 -0.40 0.01 7 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 8 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.03 -0.04 -0.01 9 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 10 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 11 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 12 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.02 0.14 0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 17 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 18 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 19 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 -0.01 -0.04 43 44 45 A A A Frequencies -- 1647.6127 2647.9070 2663.4771 Red. masses -- 10.6743 1.0840 1.0861 Frc consts -- 17.0725 4.4781 4.5395 IR Inten -- 16.7318 51.2379 102.2963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 10 6 0.00 0.03 0.00 0.02 -0.01 0.08 0.00 0.00 0.00 11 1 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.14 0.02 -0.01 -0.09 0.45 -0.33 0.00 0.00 0.00 17 1 0.10 0.01 -0.02 -0.17 -0.34 -0.73 0.00 0.00 -0.01 18 1 0.06 -0.02 0.03 0.00 0.00 0.01 0.06 -0.16 -0.71 19 1 0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 0.62 -0.27 46 47 48 A A A Frequencies -- 2711.5792 2732.0771 2747.7558 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6093 4.7578 IR Inten -- 65.5914 102.8534 26.2421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 7 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 8 1 0.00 0.00 0.00 -0.01 0.11 0.01 -0.02 0.35 0.04 9 6 0.00 0.00 0.00 -0.01 0.05 0.02 0.00 0.00 0.00 10 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.05 0.01 0.00 -0.01 0.00 -0.05 0.61 0.07 12 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.45 -0.22 -0.09 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.15 -0.62 0.51 -0.01 0.03 -0.02 0.00 0.02 -0.02 17 1 -0.12 -0.20 -0.52 0.01 0.01 0.02 0.00 0.01 0.02 18 1 0.00 0.00 -0.03 0.05 -0.11 -0.67 0.00 0.00 0.03 19 1 0.00 -0.03 0.02 0.03 -0.64 0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4861 2757.7672 2767.2970 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.1324 205.9054 130.6383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 7 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 8 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 0.63 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 12 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 17 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.798462449.090902931.69540 X 0.99998 0.00115 -0.00653 Y -0.00098 0.99966 0.02608 Z 0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10314 0.03537 0.02954 Rotational constants (GHZ): 2.14902 0.73690 0.61560 Zero-point vibrational energy 355785.1 (Joules/Mol) 85.03468 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.32 139.99 203.49 324.51 366.69 (Kelvin) 423.65 487.74 565.49 590.03 628.85 654.39 818.26 883.19 919.70 954.14 1074.75 1140.60 1191.42 1229.95 1256.72 1291.32 1358.02 1397.32 1416.37 1522.27 1539.83 1572.41 1603.67 1656.77 1662.34 1672.57 1732.93 1776.88 1787.96 1791.74 1835.56 1844.68 1876.59 1939.11 2126.33 2209.13 2366.87 2370.54 3809.74 3832.14 3901.35 3930.84 3953.40 3960.21 3967.81 3981.52 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099712 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021704 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.883 Vibration 1 0.593 1.984 5.964 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136652D-45 -45.864384 -105.606648 Total V=0 0.292681D+17 16.466395 37.915276 Vib (Bot) 0.181596D-59 -59.740894 -137.558493 Vib (Bot) 1 0.738848D+01 0.868555 1.999922 Vib (Bot) 2 0.211034D+01 0.324353 0.746851 Vib (Bot) 3 0.143716D+01 0.157504 0.362667 Vib (Bot) 4 0.874928D+00 -0.058027 -0.133613 Vib (Bot) 5 0.764014D+00 -0.116899 -0.269170 Vib (Bot) 6 0.647873D+00 -0.188510 -0.434061 Vib (Bot) 7 0.548099D+00 -0.261141 -0.601300 Vib (Bot) 8 0.455790D+00 -0.341236 -0.785724 Vib (Bot) 9 0.431396D+00 -0.365124 -0.840729 Vib (Bot) 10 0.396441D+00 -0.401821 -0.925228 Vib (Bot) 11 0.375557D+00 -0.425324 -0.979346 Vib (Bot) 12 0.270958D+00 -0.567098 -1.305791 Vib (Bot) 13 0.239779D+00 -0.620189 -1.428038 Vib (V=0) 0.388942D+03 2.589885 5.963431 Vib (V=0) 1 0.790538D+01 0.897923 2.067543 Vib (V=0) 2 0.266877D+01 0.426311 0.981617 Vib (V=0) 3 0.202165D+01 0.305706 0.703915 Vib (V=0) 4 0.150772D+01 0.178321 0.410599 Vib (V=0) 5 0.141308D+01 0.150167 0.345772 Vib (V=0) 6 0.131838D+01 0.120039 0.276401 Vib (V=0) 7 0.124190D+01 0.094086 0.216641 Vib (V=0) 8 0.117657D+01 0.070617 0.162602 Vib (V=0) 9 0.116038D+01 0.064600 0.148748 Vib (V=0) 10 0.113810D+01 0.056179 0.129356 Vib (V=0) 11 0.112533D+01 0.051282 0.118080 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023055 0.053087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879014D+06 5.943996 13.686556 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026493 -0.000035233 0.000023333 2 6 0.000046845 -0.000008864 -0.000009586 3 6 -0.000021669 0.000024246 -0.000001381 4 6 -0.000021429 -0.000021528 0.000001716 5 6 0.000041508 0.000000954 -0.000006343 6 6 -0.000017618 0.000043331 -0.000015469 7 1 0.000004224 0.000003198 -0.000003589 8 1 -0.000008516 -0.000001188 -0.000002670 9 6 0.000016620 -0.000017045 0.000008685 10 6 0.000015662 0.000026906 0.000004875 11 1 -0.000005116 -0.000000853 0.000003053 12 1 0.000003605 -0.000004188 0.000005177 13 16 -0.000001401 0.000031202 -0.000015212 14 8 -0.000023959 -0.000040937 -0.000019174 15 8 0.000001111 0.000007008 0.000028654 16 1 0.000000157 -0.000010732 -0.000002171 17 1 -0.000000372 -0.000008858 0.000004799 18 1 0.000000630 0.000005818 -0.000003601 19 1 -0.000003787 0.000006763 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046845 RMS 0.000017724 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036493 RMS 0.000008149 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00033 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03737 0.04383 0.04580 Eigenvalues --- 0.05349 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10665 0.10921 0.11173 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15870 0.16008 Eigenvalues --- 0.16695 0.19257 0.20705 0.24241 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37865 0.40883 Eigenvalues --- 0.48196 0.49697 0.52480 0.53142 0.53983 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 74.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057734 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00002 0.00000 -0.00014 -0.00014 2.63290 R2 2.64549 0.00003 0.00000 0.00016 0.00016 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66234 0.00002 0.00000 0.00014 0.00014 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65470 -0.00001 0.00000 -0.00012 -0.00012 2.65458 R7 2.81656 0.00000 0.00000 -0.00004 -0.00004 2.81652 R8 2.65755 0.00002 0.00000 0.00014 0.00014 2.65769 R9 2.84452 0.00000 0.00000 -0.00001 -0.00001 2.84451 R10 2.63345 -0.00002 0.00000 -0.00013 -0.00013 2.63332 R11 2.05950 0.00000 0.00000 -0.00001 -0.00001 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.44478 0.00001 0.00000 0.00012 0.00012 3.44490 R14 2.09681 0.00000 0.00000 -0.00002 -0.00002 2.09679 R15 2.09415 -0.00001 0.00000 -0.00005 -0.00005 2.09409 R16 2.69686 0.00001 0.00000 0.00004 0.00004 2.69690 R17 2.09967 -0.00001 0.00000 -0.00005 -0.00005 2.09963 R18 2.10125 -0.00001 0.00000 -0.00002 -0.00002 2.10124 R19 3.18880 -0.00004 0.00000 -0.00032 -0.00032 3.18848 R20 2.76662 -0.00003 0.00000 -0.00008 -0.00008 2.76654 A1 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09558 0.00001 0.00000 0.00011 0.00011 2.09569 A3 2.09491 -0.00001 0.00000 -0.00012 -0.00012 2.09479 A4 2.10869 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08663 0.00001 0.00000 0.00013 0.00013 2.08676 A6 2.08786 -0.00001 0.00000 -0.00012 -0.00012 2.08774 A7 2.08044 0.00000 0.00000 0.00001 0.00001 2.08045 A8 2.05705 0.00000 0.00000 0.00003 0.00003 2.05707 A9 2.14552 0.00000 0.00000 -0.00004 -0.00004 2.14548 A10 2.08624 0.00000 0.00000 0.00002 0.00002 2.08626 A11 2.15999 0.00000 0.00000 0.00007 0.00007 2.16006 A12 2.03659 0.00000 0.00000 -0.00009 -0.00009 2.03651 A13 2.10885 0.00000 0.00000 -0.00003 -0.00003 2.10883 A14 2.08860 0.00000 0.00000 -0.00008 -0.00008 2.08852 A15 2.08573 0.00001 0.00000 0.00011 0.00011 2.08584 A16 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 A17 2.09654 -0.00001 0.00000 -0.00012 -0.00012 2.09642 A18 2.09720 0.00001 0.00000 0.00011 0.00011 2.09731 A19 1.98435 0.00000 0.00000 -0.00010 -0.00010 1.98425 A20 1.91352 0.00000 0.00000 -0.00004 -0.00004 1.91348 A21 1.93631 0.00000 0.00000 0.00014 0.00014 1.93645 A22 1.87507 0.00000 0.00000 -0.00003 -0.00003 1.87503 A23 1.89563 0.00000 0.00000 -0.00004 -0.00004 1.89559 A24 1.85343 0.00000 0.00000 0.00009 0.00009 1.85352 A25 2.00142 0.00000 0.00000 0.00016 0.00016 2.00157 A26 1.95184 0.00000 0.00000 -0.00001 -0.00001 1.95183 A27 1.92884 0.00000 0.00000 -0.00009 -0.00009 1.92875 A28 1.78356 0.00000 0.00000 0.00000 0.00000 1.78357 A29 1.88251 0.00000 0.00000 -0.00017 -0.00017 1.88234 A30 1.90885 0.00001 0.00000 0.00012 0.00012 1.90897 A31 1.69650 0.00000 0.00000 0.00009 0.00009 1.69659 A32 1.87771 0.00000 0.00000 -0.00004 -0.00004 1.87767 A33 1.91621 0.00000 0.00000 0.00017 0.00017 1.91639 A34 2.05558 0.00001 0.00000 0.00045 0.00045 2.05603 D1 0.00030 0.00000 0.00000 -0.00006 -0.00006 0.00024 D2 3.13884 0.00000 0.00000 -0.00006 -0.00006 3.13877 D3 -3.13919 0.00000 0.00000 -0.00005 -0.00005 -3.13924 D4 -0.00065 0.00000 0.00000 -0.00005 -0.00005 -0.00070 D5 -0.00167 0.00000 0.00000 -0.00018 -0.00018 -0.00185 D6 -3.14056 0.00000 0.00000 -0.00022 -0.00022 -3.14078 D7 3.13782 0.00000 0.00000 -0.00020 -0.00020 3.13762 D8 -0.00107 0.00000 0.00000 -0.00024 -0.00024 -0.00131 D9 -0.00050 0.00000 0.00000 0.00036 0.00036 -0.00014 D10 -3.12245 0.00001 0.00000 0.00050 0.00050 -3.12195 D11 -3.13904 0.00000 0.00000 0.00037 0.00037 -3.13867 D12 0.02219 0.00001 0.00000 0.00050 0.00050 0.02270 D13 0.00206 0.00000 0.00000 -0.00042 -0.00042 0.00164 D14 3.11381 0.00000 0.00000 -0.00041 -0.00041 3.11340 D15 3.12297 -0.00001 0.00000 -0.00057 -0.00057 3.12240 D16 -0.04847 -0.00001 0.00000 -0.00055 -0.00055 -0.04902 D17 -2.75836 0.00000 0.00000 0.00082 0.00082 -2.75754 D18 1.42583 0.00000 0.00000 0.00096 0.00096 1.42679 D19 -0.61577 0.00000 0.00000 0.00080 0.00080 -0.61497 D20 0.40366 0.00000 0.00000 0.00096 0.00096 0.40462 D21 -1.69533 0.00000 0.00000 0.00110 0.00110 -1.69423 D22 2.54625 0.00000 0.00000 0.00094 0.00094 2.54719 D23 -0.00348 0.00000 0.00000 0.00018 0.00018 -0.00330 D24 3.13586 0.00000 0.00000 0.00020 0.00020 3.13606 D25 -3.11731 0.00000 0.00000 0.00017 0.00017 -3.11714 D26 0.02203 0.00000 0.00000 0.00019 0.00019 0.02222 D27 0.23554 0.00000 0.00000 -0.00070 -0.00070 0.23484 D28 2.25568 0.00000 0.00000 -0.00060 -0.00060 2.25508 D29 -1.89649 0.00000 0.00000 -0.00052 -0.00052 -1.89701 D30 -2.93511 0.00000 0.00000 -0.00069 -0.00069 -2.93580 D31 -0.91498 0.00000 0.00000 -0.00059 -0.00059 -0.91556 D32 1.21604 0.00000 0.00000 -0.00051 -0.00051 1.21553 D33 0.00328 0.00000 0.00000 0.00012 0.00012 0.00340 D34 -3.14102 0.00000 0.00000 0.00016 0.00016 -3.14086 D35 -3.13606 0.00000 0.00000 0.00011 0.00011 -3.13596 D36 0.00282 0.00000 0.00000 0.00014 0.00014 0.00297 D37 -0.79614 0.00001 0.00000 -0.00032 -0.00032 -0.79646 D38 1.18406 0.00000 0.00000 -0.00011 -0.00011 1.18395 D39 1.32440 0.00000 0.00000 -0.00046 -0.00046 1.32395 D40 -2.97858 0.00000 0.00000 -0.00024 -0.00024 -2.97882 D41 -2.96093 0.00000 0.00000 -0.00039 -0.00039 -2.96132 D42 -0.98073 0.00000 0.00000 -0.00018 -0.00018 -0.98091 D43 -0.84882 0.00000 0.00000 0.00124 0.00124 -0.84757 D44 -2.96405 0.00000 0.00000 0.00117 0.00117 -2.96288 D45 1.30817 0.00000 0.00000 0.00111 0.00111 1.30928 D46 1.06528 -0.00001 0.00000 -0.00074 -0.00074 1.06454 D47 -0.88357 -0.00001 0.00000 -0.00078 -0.00078 -0.88435 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 14:47:31 2017.