Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3492. 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 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\reactants energy.chk Default route: MaxDisk=10GB ----------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine ----------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,75=-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; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.55021 -1.20993 -0.28756 C -1.44554 -1.36822 0.46671 C -0.66462 -0.21964 0.95723 C -1.06477 1.12669 0.46828 C -2.32196 1.2166 -0.29381 C -3.01666 0.12154 -0.65738 H 0.64598 -1.38129 2.18185 H -3.12953 -2.05993 -0.64609 H -1.08517 -2.35743 0.74936 C 0.35834 -0.40961 1.80962 C -0.31795 2.2244 0.67348 H -2.65446 2.21934 -0.56321 H -3.93771 0.18674 -1.23402 H 0.63641 2.21773 1.18408 O 1.88688 -1.45026 -1.28688 O 2.38882 0.99805 -0.46769 S 2.28768 -0.40647 -0.43267 H 0.94075 0.39556 2.23386 H -0.59544 3.20697 0.31963 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550206 -1.209929 -0.287559 2 6 0 -1.445537 -1.368218 0.466713 3 6 0 -0.664620 -0.219636 0.957228 4 6 0 -1.064769 1.126685 0.468283 5 6 0 -2.321964 1.216601 -0.293805 6 6 0 -3.016656 0.121536 -0.657377 7 1 0 0.645980 -1.381291 2.181849 8 1 0 -3.129527 -2.059925 -0.646089 9 1 0 -1.085169 -2.357426 0.749364 10 6 0 0.358337 -0.409612 1.809618 11 6 0 -0.317953 2.224403 0.673479 12 1 0 -2.654461 2.219342 -0.563212 13 1 0 -3.937709 0.186738 -1.234023 14 1 0 0.636413 2.217728 1.184081 15 8 0 1.886884 -1.450256 -1.286878 16 8 0 2.388822 0.998049 -0.467694 17 16 0 2.287679 -0.406469 -0.432667 18 1 0 0.940745 0.395559 2.233858 19 1 0 -0.595441 3.206971 0.319634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466903 1.472982 0.000000 4 C 2.870119 2.523792 1.487201 0.000000 5 C 2.437249 2.833337 2.524807 1.472889 0.000000 6 C 1.458472 2.439541 2.873225 2.467245 1.346829 7 H 4.042641 2.704867 2.137010 3.486103 4.656887 8 H 1.089335 2.133684 3.468869 3.957213 3.392917 9 H 2.130327 1.090087 2.188656 3.495490 3.923204 10 C 3.674001 2.444643 1.345028 2.486889 3.775311 11 C 4.207277 3.771090 2.484757 1.343438 2.442819 12 H 3.441911 3.923370 3.495686 2.187465 1.090240 13 H 2.184408 3.394306 3.959777 3.469169 2.134305 14 H 4.906027 4.208104 2.772164 2.144006 3.455199 15 O 4.554576 3.766542 3.613947 4.293422 5.080622 16 O 5.413096 4.601592 3.582830 3.580488 4.719058 17 S 4.906296 3.958629 3.268453 3.794889 4.889013 18 H 4.595854 3.453701 2.141365 2.770178 4.208142 19 H 4.868141 4.655819 3.486108 2.137745 2.705321 6 7 8 9 10 6 C 0.000000 7 H 4.871816 0.000000 8 H 2.184408 4.765735 0.000000 9 H 3.443082 2.449843 2.493029 0.000000 10 C 4.214114 1.079562 4.573754 2.646097 0.000000 11 C 3.670998 4.025590 5.291661 4.646239 2.947239 12 H 2.130925 5.602930 4.306354 5.013216 4.649588 13 H 1.088628 5.927656 2.458926 4.306226 5.298622 14 H 4.596727 3.734778 5.985828 4.907633 2.715058 15 O 5.187630 3.684653 5.093789 3.715150 3.606617 16 O 5.479366 3.964699 6.311514 4.980869 3.360138 17 S 5.335284 3.237460 5.667944 4.071797 2.958076 18 H 4.908702 1.801884 5.557932 3.726523 1.080499 19 H 4.041874 5.105009 5.924053 5.602412 4.026092 11 12 13 14 15 11 C 0.000000 12 H 2.643615 0.000000 13 H 4.570916 2.495635 0.000000 14 H 1.082392 3.725975 5.558304 0.000000 15 O 4.712475 5.883320 6.050490 4.596022 0.000000 16 O 3.183214 5.189931 6.424210 2.699429 2.630057 17 S 3.864501 5.597917 6.304722 3.496708 1.407055 18 H 2.713627 4.906658 5.989083 2.124841 4.086293 19 H 1.080577 2.448345 4.765125 1.800926 5.516573 16 17 18 19 16 O 0.000000 17 S 1.408591 0.000000 18 H 3.123828 3.093192 0.000000 19 H 3.795398 4.683512 3.732045 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 -2.360994 -1.493927 -0.180399 2 6 0 -1.308356 -1.382766 0.652590 3 6 0 -0.662450 -0.087284 0.925001 4 6 0 -1.130990 1.080380 0.132034 5 6 0 -2.329101 0.886541 -0.702447 6 6 0 -2.903375 -0.321762 -0.857888 7 1 0 0.639526 -0.832659 2.446870 8 1 0 -2.840737 -2.451822 -0.377720 9 1 0 -0.892268 -2.250633 1.164417 10 6 0 0.304002 0.006086 1.855783 11 6 0 -0.492969 2.262641 0.135605 12 1 0 -2.719598 1.773032 -1.202716 13 1 0 -3.779681 -0.468313 -1.486953 14 1 0 0.416801 2.455282 0.689484 15 8 0 2.144629 -1.517177 -0.845965 16 8 0 2.383383 1.085566 -0.552831 17 16 0 2.393286 -0.282682 -0.218275 18 1 0 0.785376 0.934611 2.127073 19 1 0 -0.820690 3.116842 -0.439360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5206510 0.6609652 0.5713482 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6124735877 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) = -0.130581072467E-01 A.U. after 20 cycles NFock= 19 Conv=0.96D-08 -V/T= 0.9996 ********************************************************************** 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 -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42681 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110233 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194932 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901486 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984099 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148145 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155991 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839113 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853630 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843953 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.428338 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317292 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834800 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.571772 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.582265 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855094 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834479 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.843924 Mulliken charges: 1 1 C -0.110233 2 C -0.194932 3 C 0.098514 4 C 0.015901 5 C -0.148145 6 C -0.155991 7 H 0.160887 8 H 0.146370 9 H 0.156047 10 C -0.428338 11 C -0.317292 12 H 0.150431 13 H 0.149115 14 H 0.165200 15 O -0.571772 16 O -0.582265 17 S 1.144906 18 H 0.165521 19 H 0.156076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036137 2 C -0.038885 3 C 0.098514 4 C 0.015901 5 C 0.002286 6 C -0.006876 10 C -0.101930 11 C 0.003984 15 O -0.571772 16 O -0.582265 17 S 1.144906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2329 Y= 0.2047 Z= 1.5475 Tot= 1.5782 N-N= 3.286124735877D+02 E-N=-5.858652389134D+02 KE=-3.419244680173D+01 1|1| IMPERIAL COLLEGE-CHWS-275|SP|RPM6|ZDO|C8H8O2S1|TW2115|16-Nov-2017 |0||# pm6 geom=connectivity integral=grid=ultrafine||Title Card Requir ed||0,1|C,0,-2.550206,-1.209929,-0.287559|C,0,-1.445537,-1.368218,0.46 6713|C,0,-0.66462,-0.219636,0.957228|C,0,-1.064769,1.126685,0.468283|C ,0,-2.321964,1.216601,-0.293805|C,0,-3.016656,0.121536,-0.657377|H,0,0 .64598,-1.381291,2.181849|H,0,-3.129527,-2.059925,-0.646089|H,0,-1.085 169,-2.357426,0.749364|C,0,0.358337,-0.409612,1.809618|C,0,-0.317953,2 .224403,0.673479|H,0,-2.654461,2.219342,-0.563212|H,0,-3.937709,0.1867 38,-1.234023|H,0,0.636413,2.217728,1.184081|O,0,1.886884,-1.450256,-1. 286878|O,0,2.388822,0.998049,-0.467694|S,0,2.287679,-0.406469,-0.43266 7|H,0,0.940745,0.395559,2.233858|H,0,-0.595441,3.206971,0.319634||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.0130581|RMSD=9.580e-009|Dipole=-0 .0483379,-0.0470432,0.6172468|PG=C01 [X(C8H8O2S1)]||@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 15:09:32 2017.