Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13764. 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 17-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 3\endo reactants minimisation.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 -2.55012 -1.21005 -0.2874 C -1.44541 -1.36822 0.46685 C -0.66455 -0.21956 0.95726 C -2.32202 1.21649 -0.29381 C -3.01666 0.12136 -0.65729 H -3.1294 -2.06011 -0.64585 H -1.08498 -2.35739 0.74956 H -2.65458 2.21919 -0.56328 H -3.93774 0.18647 -1.23391 C -1.06479 1.1267 0.46824 C -0.31804 2.22448 0.67334 H 0.63635 2.21789 1.18391 C 0.35845 -0.40942 1.80963 H 0.64616 -1.38106 2.18191 H 0.94083 0.39581 2.23379 H -0.59559 3.207 0.31943 S 2.28765 -0.40642 -0.4327 O 2.38872 0.9981 -0.46795 O 1.88686 -1.45036 -1.28673 Add virtual bond connecting atoms O18 and H12 Dist= 5.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.347 estimate D2E/DX2 ! ! R2 R(1,5) 1.4585 estimate D2E/DX2 ! ! R3 R(1,6) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.473 estimate D2E/DX2 ! ! R5 R(2,7) 1.0901 estimate D2E/DX2 ! ! R6 R(3,10) 1.4872 estimate D2E/DX2 ! ! R7 R(3,13) 1.345 estimate D2E/DX2 ! ! R8 R(4,5) 1.3468 estimate D2E/DX2 ! ! R9 R(4,8) 1.0902 estimate D2E/DX2 ! ! R10 R(4,10) 1.4729 estimate D2E/DX2 ! ! R11 R(5,9) 1.0886 estimate D2E/DX2 ! ! R12 R(10,11) 1.3434 estimate D2E/DX2 ! ! R13 R(11,12) 1.0824 estimate D2E/DX2 ! ! R14 R(11,16) 1.0806 estimate D2E/DX2 ! ! R15 R(12,18) 2.6995 estimate D2E/DX2 ! ! R16 R(13,14) 1.0796 estimate D2E/DX2 ! ! R17 R(13,15) 1.0805 estimate D2E/DX2 ! ! R18 R(17,18) 1.4086 estimate D2E/DX2 ! ! R19 R(17,19) 1.4071 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.7685 estimate D2E/DX2 ! ! A2 A(2,1,6) 121.9219 estimate D2E/DX2 ! ! A3 A(5,1,6) 117.3096 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.9813 estimate D2E/DX2 ! ! A5 A(1,2,7) 121.5312 estimate D2E/DX2 ! ! A6 A(3,2,7) 116.4871 estimate D2E/DX2 ! ! A7 A(2,3,10) 116.986 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.2725 estimate D2E/DX2 ! ! A9 A(10,3,13) 122.7415 estimate D2E/DX2 ! ! A10 A(5,4,8) 121.5876 estimate D2E/DX2 ! ! A11 A(5,4,10) 122.0258 estimate D2E/DX2 ! ! A12 A(8,4,10) 116.3797 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.5874 estimate D2E/DX2 ! ! A14 A(1,5,9) 117.3602 estimate D2E/DX2 ! ! A15 A(4,5,9) 122.0523 estimate D2E/DX2 ! ! A16 A(3,10,4) 117.067 estimate D2E/DX2 ! ! A17 A(3,10,11) 122.6773 estimate D2E/DX2 ! ! A18 A(4,10,11) 120.2411 estimate D2E/DX2 ! ! A19 A(10,11,12) 123.8596 estimate D2E/DX2 ! ! A20 A(10,11,16) 123.3818 estimate D2E/DX2 ! ! A21 A(12,11,16) 112.7372 estimate D2E/DX2 ! ! A22 A(11,12,18) 106.6472 estimate D2E/DX2 ! ! A23 A(3,13,14) 123.2492 estimate D2E/DX2 ! ! A24 A(3,13,15) 123.6089 estimate D2E/DX2 ! ! A25 A(14,13,15) 113.0615 estimate D2E/DX2 ! ! A26 A(18,17,19) 138.162 estimate D2E/DX2 ! ! A27 A(12,18,17) 112.871 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.321 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -179.9254 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.7218 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0319 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 2.5482 estimate D2E/DX2 ! ! D6 D(2,1,5,9) -177.5694 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -177.411 estimate D2E/DX2 ! ! D8 D(6,1,5,9) 2.4714 estimate D2E/DX2 ! ! D9 D(1,2,3,10) -6.1664 estimate D2E/DX2 ! ! D10 D(1,2,3,13) 173.7667 estimate D2E/DX2 ! ! D11 D(7,2,3,10) 174.0682 estimate D2E/DX2 ! ! D12 D(7,2,3,13) -5.9987 estimate D2E/DX2 ! ! D13 D(2,3,10,4) 9.0212 estimate D2E/DX2 ! ! D14 D(2,3,10,11) -169.5898 estimate D2E/DX2 ! ! D15 D(13,3,10,4) -170.9102 estimate D2E/DX2 ! ! D16 D(13,3,10,11) 10.4788 estimate D2E/DX2 ! ! D17 D(2,3,13,14) -0.9249 estimate D2E/DX2 ! ! D18 D(2,3,13,15) -177.4363 estimate D2E/DX2 ! ! D19 D(10,3,13,14) 179.0043 estimate D2E/DX2 ! ! D20 D(10,3,13,15) 2.4928 estimate D2E/DX2 ! ! D21 D(8,4,5,1) 179.8675 estimate D2E/DX2 ! ! D22 D(8,4,5,9) -0.0092 estimate D2E/DX2 ! ! D23 D(10,4,5,1) 0.852 estimate D2E/DX2 ! ! D24 D(10,4,5,9) -179.0247 estimate D2E/DX2 ! ! D25 D(5,4,10,3) -6.6846 estimate D2E/DX2 ! ! D26 D(5,4,10,11) 171.962 estimate D2E/DX2 ! ! D27 D(8,4,10,3) 174.2515 estimate D2E/DX2 ! ! D28 D(8,4,10,11) -7.1018 estimate D2E/DX2 ! ! D29 D(3,10,11,12) 1.52 estimate D2E/DX2 ! ! D30 D(3,10,11,16) 179.7167 estimate D2E/DX2 ! ! D31 D(4,10,11,12) -177.0482 estimate D2E/DX2 ! ! D32 D(4,10,11,16) 1.1484 estimate D2E/DX2 ! ! D33 D(10,11,12,18) 70.8163 estimate D2E/DX2 ! ! D34 D(16,11,12,18) -107.551 estimate D2E/DX2 ! ! D35 D(11,12,18,17) -79.7725 estimate D2E/DX2 ! ! D36 D(19,17,18,12) 112.1976 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 92 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550118 -1.210051 -0.287395 2 6 0 -1.445414 -1.368224 0.466850 3 6 0 -0.664548 -0.219563 0.957259 4 6 0 -2.322019 1.216491 -0.293814 5 6 0 -3.016660 0.121360 -0.657288 6 1 0 -3.129402 -2.060106 -0.645848 7 1 0 -1.084978 -2.357393 0.749555 8 1 0 -2.654584 2.219194 -0.563278 9 1 0 -3.937736 0.186469 -1.233906 10 6 0 -1.064794 1.126701 0.468238 11 6 0 -0.318036 2.224477 0.673335 12 1 0 0.636346 2.217893 1.183908 13 6 0 0.358452 -0.409422 1.809625 14 1 0 0.646163 -1.381059 2.181913 15 1 0 0.940827 0.395812 2.233791 16 1 0 -0.595594 3.207004 0.319432 17 16 0 2.287647 -0.406421 -0.432700 18 8 0 2.388721 0.998096 -0.467953 19 8 0 1.886864 -1.450360 -1.286733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.437248 2.833337 2.524806 0.000000 5 C 1.458471 2.439541 2.873225 1.346830 0.000000 6 H 1.089336 2.133685 3.468870 3.392917 2.184407 7 H 2.130327 1.090088 2.188657 3.923205 3.443083 8 H 3.441910 3.923369 3.495685 1.090240 2.130926 9 H 2.184407 3.394306 3.959776 2.134305 1.088627 10 C 2.870118 2.523792 1.487200 1.472888 2.467245 11 C 4.207276 3.771090 2.484757 2.442818 3.670999 12 H 4.906025 4.208103 2.772163 3.455198 4.596728 13 C 3.674000 2.444643 1.345029 3.775311 4.214116 14 H 4.042640 2.704866 2.137010 4.656887 4.871817 15 H 4.595854 3.453701 2.141366 4.208143 4.908703 16 H 4.868139 4.655818 3.486107 2.705320 4.041874 17 S 4.906211 3.958535 3.268388 4.888983 5.335229 18 O 5.413007 4.601513 3.582789 4.719014 5.479294 19 O 4.554474 3.766414 3.613871 5.080618 5.187586 6 7 8 9 10 6 H 0.000000 7 H 2.493030 0.000000 8 H 4.306353 5.013217 0.000000 9 H 2.458926 4.306226 2.495635 0.000000 10 C 3.957213 3.495491 2.187464 3.469168 0.000000 11 C 5.291661 4.646240 2.643614 4.570916 1.343438 12 H 5.985828 4.907633 3.725974 5.558303 2.144006 13 C 4.573755 2.646097 4.649589 5.298622 2.486890 14 H 4.765735 2.449842 5.602930 5.927655 3.486103 15 H 5.557933 3.726524 4.906658 5.989084 2.770179 16 H 5.924052 5.602412 2.448343 4.765124 2.137745 17 S 5.667850 4.071685 5.597906 6.304668 3.794867 18 O 6.311412 4.980785 5.189903 6.424133 3.580469 19 O 5.093667 3.714973 5.883346 6.050452 4.293420 11 12 13 14 15 11 C 0.000000 12 H 1.082392 0.000000 13 C 2.947239 2.715056 0.000000 14 H 4.025590 3.734778 1.079562 0.000000 15 H 2.713628 2.124839 1.080500 1.801885 0.000000 16 H 1.080576 1.800926 4.026092 5.105009 3.732045 17 S 3.864521 3.496747 2.958010 3.237374 3.093166 18 O 3.183250 2.699512 3.360128 3.964679 3.123870 19 O 4.712523 4.596079 3.606526 3.684514 4.086248 16 17 18 19 16 H 0.000000 17 S 4.683548 0.000000 18 O 3.795443 1.408590 0.000000 19 O 5.516648 1.407057 2.630057 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 -2.360918 -1.493969 -0.180398 2 6 0 -1.308274 -1.382777 0.652579 3 6 0 -0.662413 -0.087273 0.924994 4 6 0 -2.329121 0.886505 -0.702423 5 6 0 -2.903353 -0.321819 -0.857869 6 1 0 -2.840628 -2.451880 -0.377723 7 1 0 -0.892146 -2.250634 1.164392 8 1 0 -2.719658 1.772985 -1.202679 9 1 0 -3.779660 -0.468397 -1.486923 10 6 0 -1.131009 1.080381 0.132046 11 6 0 -0.493032 2.262666 0.135621 12 1 0 0.416735 2.455337 0.689493 13 6 0 0.304049 0.006123 1.855763 14 1 0 0.639611 -0.832615 2.446839 15 1 0 0.785391 0.934664 2.127057 16 1 0 -0.820793 3.116860 -0.439332 17 16 0 2.393255 -0.282647 -0.218279 18 8 0 2.383322 1.085573 -0.552944 19 8 0 2.144616 -1.517196 -0.845873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5206453 0.6609823 0.5713566 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 328.6133032521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130580093373E-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 -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99031 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 -- -0.54124 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42682 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 4.194933 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901484 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148145 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.155991 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853629 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843952 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849569 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.984099 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317290 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834801 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 4.428339 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839112 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834479 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843924 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855093 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.582265 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 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 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.571775 Mulliken charges: 1 1 C -0.110233 2 C -0.194933 3 C 0.098516 4 C -0.148145 5 C -0.155991 6 H 0.146371 7 H 0.156048 8 H 0.150431 9 H 0.149115 10 C 0.015901 11 C -0.317290 12 H 0.165199 13 C -0.428339 14 H 0.160888 15 H 0.165521 16 H 0.156076 17 S 1.144907 18 O -0.582265 19 O -0.571775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036138 2 C -0.038884 3 C 0.098516 4 C 0.002286 5 C -0.006876 10 C 0.015901 11 C 0.003985 13 C -0.101931 17 S 1.144907 18 O -0.582265 19 O -0.571775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2330 Y= 0.2047 Z= 1.5475 Tot= 1.5783 N-N= 3.286133032521D+02 E-N=-5.858668762311D+02 KE=-3.419246216728D+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 -0.000037259 0.000025746 0.000008088 2 6 -0.000009418 0.000009661 -0.000098987 3 6 -0.000030790 0.000019794 -0.000047698 4 6 -0.000128378 0.000018972 0.000140438 5 6 -0.000141311 -0.000028246 0.000141931 6 1 -0.000001322 0.000005832 -0.000001725 7 1 -0.000002583 0.000024074 -0.000023107 8 1 -0.000004758 -0.000020612 0.000029156 9 1 0.000003815 -0.000009161 0.000034781 10 6 -0.000062325 0.000066958 -0.000042066 11 6 -0.000029443 -0.000041909 -0.000168855 12 1 -0.000030841 -0.000006490 -0.000043623 13 6 -0.000052740 0.000045622 -0.000022547 14 1 -0.000002495 0.000005571 -0.000002548 15 1 -0.000010317 0.000001841 -0.000001250 16 1 -0.000001323 -0.000003677 -0.000010755 17 16 0.000252077 -0.000093988 0.000019631 18 8 0.000196010 -0.000085969 0.000155690 19 8 0.000093399 0.000065979 -0.000066555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252077 RMS 0.000073401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002823576 RMS 0.000388227 Search for a local minimum. Step number 1 out of a maximum of 92 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 --- 0.00230 0.00335 0.01053 0.01457 0.01599 Eigenvalues --- 0.01619 0.01782 0.01852 0.02000 0.02074 Eigenvalues --- 0.02112 0.02181 0.02432 0.02816 0.02825 Eigenvalues --- 0.02837 0.05151 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21999 0.22359 0.24353 0.24992 Eigenvalues --- 0.25000 0.25000 0.25000 0.32862 0.34078 Eigenvalues --- 0.34785 0.34802 0.34890 0.34972 0.35079 Eigenvalues --- 0.35707 0.35925 0.35934 0.36047 0.36590 Eigenvalues --- 0.53083 0.54798 0.56093 0.56442 1.17086 Eigenvalues --- 1.17984 RFO step: Lambda=-2.25444525D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11941158 RMS(Int)= 0.00278086 Iteration 2 RMS(Cart)= 0.00580357 RMS(Int)= 0.00002706 Iteration 3 RMS(Cart)= 0.00001656 RMS(Int)= 0.00002635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54537 -0.00002 0.00000 -0.00003 -0.00004 2.54533 R2 2.75611 -0.00009 0.00000 -0.00023 -0.00023 2.75588 R3 2.05855 0.00000 0.00000 -0.00001 -0.00001 2.05854 R4 2.78353 0.00005 0.00000 0.00013 0.00013 2.78366 R5 2.05997 -0.00003 0.00000 -0.00008 -0.00008 2.05989 R6 2.81040 -0.00013 0.00000 -0.00041 -0.00041 2.80999 R7 2.54174 -0.00007 0.00000 -0.00013 -0.00013 2.54160 R8 2.54514 0.00001 0.00000 0.00003 0.00003 2.54517 R9 2.06026 -0.00002 0.00000 -0.00007 -0.00007 2.06018 R10 2.78336 0.00009 0.00000 0.00026 0.00027 2.78362 R11 2.05721 -0.00002 0.00000 -0.00006 -0.00006 2.05714 R12 2.53873 0.00011 0.00000 0.00020 0.00020 2.53893 R13 2.04543 0.00048 0.00000 0.00135 0.00135 2.04677 R14 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R15 5.10134 0.00034 0.00000 0.02050 0.02050 5.12184 R16 2.04008 -0.00001 0.00000 -0.00002 -0.00002 2.04006 R17 2.04185 0.00000 0.00000 -0.00001 -0.00001 2.04184 R18 2.66185 0.00000 0.00000 0.00000 0.00000 2.66185 R19 2.65895 -0.00004 0.00000 -0.00003 -0.00003 2.65892 A1 2.10781 -0.00003 0.00000 -0.00020 -0.00020 2.10761 A2 2.12794 0.00002 0.00000 0.00013 0.00013 2.12807 A3 2.04744 0.00001 0.00000 0.00006 0.00007 2.04751 A4 2.12897 0.00005 0.00000 0.00010 0.00009 2.12907 A5 2.12112 -0.00003 0.00000 -0.00008 -0.00008 2.12104 A6 2.03308 -0.00002 0.00000 -0.00003 -0.00003 2.03305 A7 2.04179 0.00002 0.00000 -0.00009 -0.00008 2.04171 A8 2.09915 0.00005 0.00000 0.00028 0.00027 2.09942 A9 2.14224 -0.00007 0.00000 -0.00019 -0.00019 2.14205 A10 2.12210 -0.00004 0.00000 -0.00013 -0.00014 2.12197 A11 2.12975 0.00009 0.00000 0.00036 0.00036 2.13011 A12 2.03121 -0.00005 0.00000 -0.00016 -0.00017 2.03104 A13 2.10465 -0.00003 0.00000 -0.00017 -0.00017 2.10448 A14 2.04832 0.00001 0.00000 0.00002 0.00002 2.04835 A15 2.13021 0.00003 0.00000 0.00014 0.00014 2.13036 A16 2.04321 -0.00009 0.00000 -0.00044 -0.00046 2.04275 A17 2.14112 0.00020 0.00000 0.00095 0.00092 2.14205 A18 2.09860 -0.00010 0.00000 -0.00025 -0.00028 2.09833 A19 2.16176 0.00086 0.00000 0.00556 0.00543 2.16719 A20 2.15342 -0.00043 0.00000 -0.00241 -0.00254 2.15088 A21 1.96763 -0.00041 0.00000 -0.00238 -0.00251 1.96512 A22 1.86135 0.00282 0.00000 0.01128 0.01128 1.87263 A23 2.15110 0.00000 0.00000 0.00002 0.00002 2.15113 A24 2.15738 -0.00001 0.00000 -0.00006 -0.00006 2.15732 A25 1.97330 0.00001 0.00000 0.00003 0.00003 1.97333 A26 2.41138 -0.00019 0.00000 -0.00076 -0.00076 2.41062 A27 1.96997 0.00103 0.00000 0.00643 0.00643 1.97640 D1 0.00560 0.00003 0.00000 0.00188 0.00188 0.00749 D2 -3.14029 -0.00003 0.00000 -0.00060 -0.00060 -3.14089 D3 -3.13674 0.00005 0.00000 0.00207 0.00207 -3.13466 D4 0.00056 -0.00001 0.00000 -0.00041 -0.00041 0.00014 D5 0.04447 0.00005 0.00000 0.00266 0.00266 0.04713 D6 -3.09917 0.00003 0.00000 0.00144 0.00144 -3.09774 D7 -3.09641 0.00003 0.00000 0.00247 0.00247 -3.09393 D8 0.04313 0.00001 0.00000 0.00125 0.00125 0.04439 D9 -0.10762 -0.00009 0.00000 -0.00482 -0.00482 -0.11245 D10 3.03280 -0.00009 0.00000 -0.00525 -0.00525 3.02755 D11 3.03806 -0.00004 0.00000 -0.00245 -0.00245 3.03561 D12 -0.10470 -0.00004 0.00000 -0.00288 -0.00288 -0.10758 D13 0.15745 0.00006 0.00000 0.00335 0.00335 0.16080 D14 -2.95990 -0.00013 0.00000 -0.00870 -0.00870 -2.96860 D15 -2.98295 0.00006 0.00000 0.00380 0.00379 -2.97915 D16 0.18289 -0.00013 0.00000 -0.00825 -0.00826 0.17463 D17 -0.01614 0.00000 0.00000 0.00022 0.00022 -0.01592 D18 -3.09685 0.00001 0.00000 0.00040 0.00040 -3.09644 D19 3.12421 0.00000 0.00000 -0.00024 -0.00024 3.12397 D20 0.04351 0.00000 0.00000 -0.00005 -0.00005 0.04345 D21 3.13928 0.00003 0.00000 0.00098 0.00097 3.14025 D22 -0.00016 0.00004 0.00000 0.00225 0.00225 0.00209 D23 0.01487 -0.00007 0.00000 -0.00398 -0.00399 0.01088 D24 -3.12457 -0.00005 0.00000 -0.00271 -0.00271 -3.12728 D25 -0.11667 0.00001 0.00000 0.00089 0.00089 -0.11578 D26 3.00130 0.00020 0.00000 0.01264 0.01264 3.01394 D27 3.04126 -0.00008 0.00000 -0.00383 -0.00383 3.03743 D28 -0.12395 0.00011 0.00000 0.00793 0.00792 -0.11603 D29 0.02653 -0.00059 0.00000 -0.02198 -0.02197 0.00456 D30 3.13665 0.00011 0.00000 0.01086 0.01086 -3.13568 D31 -3.09007 -0.00079 0.00000 -0.03440 -0.03439 -3.12447 D32 0.02004 -0.00008 0.00000 -0.00156 -0.00156 0.01848 D33 1.23598 0.00067 0.00000 0.11389 0.11389 1.34987 D34 -1.87712 0.00004 0.00000 0.08417 0.08417 -1.79295 D35 -1.39229 -0.00033 0.00000 -0.12892 -0.12892 -1.52122 D36 1.95822 0.00019 0.00000 0.00361 0.00361 1.96183 Item Value Threshold Converged? Maximum Force 0.002824 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.697435 0.001800 NO RMS Displacement 0.123650 0.001200 NO Predicted change in Energy=-1.172073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.645257 -1.203657 -0.242784 2 6 0 -1.534916 -1.381619 0.498633 3 6 0 -0.715031 -0.248287 0.960397 4 6 0 -2.344344 1.214137 -0.296263 5 6 0 -3.077734 0.134528 -0.628791 6 1 0 -3.254398 -2.042070 -0.578422 7 1 0 -1.199868 -2.376052 0.793662 8 1 0 -2.651562 2.221670 -0.577396 9 1 0 -4.005379 0.217406 -1.192388 10 6 0 -1.080077 1.100201 0.451041 11 6 0 -0.304296 2.181334 0.636582 12 1 0 0.642995 2.167496 1.161525 13 6 0 0.310407 -0.453087 1.806240 14 1 0 0.572985 -1.425957 2.193551 15 1 0 0.920480 0.342032 2.210047 16 1 0 -0.564042 3.165828 0.274711 17 16 0 2.551049 -0.290555 -0.469523 18 8 0 2.484194 1.115301 -0.526351 19 8 0 2.255931 -1.387752 -1.299480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346932 0.000000 3 C 2.467012 1.473052 0.000000 4 C 2.437035 2.832840 2.524389 0.000000 5 C 1.458348 2.439277 2.873053 1.346845 0.000000 6 H 1.089331 2.133743 3.469007 3.392741 2.184337 7 H 2.130229 1.090044 2.188665 3.922655 3.442785 8 H 3.441638 3.922809 3.495089 1.090203 2.130827 9 H 2.184285 3.394056 3.959513 2.134373 1.088593 10 C 2.870356 2.523604 1.486984 1.473029 2.467629 11 C 4.208509 3.772014 2.485280 2.442840 3.671858 12 H 4.914200 4.216509 2.778614 3.458069 4.602393 13 C 3.673935 2.444836 1.344959 3.774633 4.213569 14 H 4.042552 2.705173 2.136952 4.656187 4.871189 15 H 4.595652 3.453822 2.141261 4.207284 4.907930 16 H 4.867407 4.655321 3.485562 2.702699 4.040264 17 S 5.280792 4.338532 3.565633 5.124353 5.647058 18 O 5.636422 4.841327 3.782173 4.835028 5.648668 19 O 5.017184 4.195684 3.902824 5.379479 5.587051 6 7 8 9 10 6 H 0.000000 7 H 2.493041 0.000000 8 H 4.306145 5.012611 0.000000 9 H 2.458894 4.305962 2.495617 0.000000 10 C 3.957440 3.495150 2.187451 3.469521 0.000000 11 C 5.293059 4.647203 2.642921 4.571669 1.343544 12 H 5.994793 4.916839 3.725707 5.563375 2.147763 13 C 4.573763 2.646514 4.648581 5.297861 2.486506 14 H 4.765741 2.450587 5.601878 5.926773 3.485747 15 H 5.557797 3.726930 4.905341 5.988003 2.769685 16 H 5.923516 5.602323 2.444434 4.763230 2.136398 17 S 6.064889 4.473737 5.778415 6.615687 3.995838 18 O 6.550049 5.244454 5.253823 6.585164 3.695884 19 O 5.595693 4.159390 6.134559 6.464673 4.514774 11 12 13 14 15 11 C 0.000000 12 H 1.083106 0.000000 13 C 2.947225 2.719141 0.000000 14 H 4.025708 3.739370 1.079553 0.000000 15 H 2.712730 2.123374 1.080493 1.801891 0.000000 16 H 1.080577 1.800013 4.025766 5.104828 3.731375 17 S 3.935314 3.513261 3.197811 3.506257 3.199847 18 O 3.203829 2.710361 3.553333 4.184326 3.245154 19 O 4.800153 4.614964 3.782083 3.877503 4.134290 16 17 18 19 16 H 0.000000 17 S 4.712140 0.000000 18 O 3.760068 1.408591 0.000000 19 O 5.582599 1.407041 2.629658 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 -2.555427 -1.426768 -0.308544 2 6 0 -1.516448 -1.428284 0.548628 3 6 0 -0.800096 -0.192530 0.908673 4 6 0 -2.364380 0.971945 -0.694310 5 6 0 -3.010008 -0.186884 -0.927271 6 1 0 -3.088549 -2.340250 -0.569261 7 1 0 -1.165862 -2.347659 1.017708 8 1 0 -2.689286 1.907951 -1.149139 9 1 0 -3.880452 -0.242577 -1.578625 10 6 0 -1.175975 1.043882 0.173062 11 6 0 -0.473794 2.185642 0.264902 12 1 0 0.416752 2.305161 0.869685 13 6 0 0.145454 -0.210693 1.864978 14 1 0 0.413898 -1.099898 2.415146 15 1 0 0.674814 0.669895 2.199356 16 1 0 -0.742474 3.090162 -0.261692 17 16 0 2.589383 -0.241326 -0.197124 18 8 0 2.462626 1.135017 -0.468679 19 8 0 2.429257 -1.462445 -0.877559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5436374 0.5900690 0.5213117 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4988839991 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999168 -0.038058 0.014235 0.003630 Ang= -4.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131116283483E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015223 -0.000155174 -0.000000695 2 6 -0.000009247 -0.000117658 -0.000093974 3 6 0.001324931 -0.000281324 0.000083984 4 6 -0.000000624 -0.000004599 -0.000147556 5 6 -0.000036833 0.000058032 -0.000030925 6 1 0.000020160 0.000070468 0.000015774 7 1 0.000028333 0.000085299 0.000014263 8 1 0.000048288 -0.000029957 -0.000080782 9 1 -0.000013106 0.000005151 0.000097096 10 6 0.000245171 0.000354808 0.000410309 11 6 -0.000967807 0.000414023 0.001662019 12 1 -0.000177373 -0.000532382 -0.001289695 13 6 -0.001226497 0.000519610 0.000754336 14 1 0.000190641 0.000115858 -0.000451013 15 1 -0.000065821 -0.000313210 -0.000399569 16 1 0.000376955 -0.000021385 -0.000554126 17 16 -0.000481575 0.000390028 -0.001078280 18 8 0.000363598 -0.001189084 0.000574325 19 8 0.000396029 0.000631496 0.000514505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001662019 RMS 0.000524883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158888 RMS 0.000355691 Search for a local minimum. Step number 2 out of a maximum of 92 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= -5.36D-05 DEPred=-1.17D-04 R= 4.57D-01 Trust test= 4.57D-01 RLast= 1.99D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00159 0.00428 0.01068 0.01433 0.01568 Eigenvalues --- 0.01622 0.01786 0.01854 0.01994 0.02073 Eigenvalues --- 0.02177 0.02420 0.02511 0.02745 0.02816 Eigenvalues --- 0.03634 0.05159 0.15105 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17425 0.21999 0.22377 0.22742 0.24358 Eigenvalues --- 0.25000 0.25000 0.25379 0.32860 0.34076 Eigenvalues --- 0.34785 0.34803 0.34891 0.34972 0.35075 Eigenvalues --- 0.35829 0.35925 0.36022 0.36228 0.36624 Eigenvalues --- 0.53082 0.54799 0.56253 0.56791 1.17383 Eigenvalues --- 1.18407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.45405430D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83752 0.16248 Iteration 1 RMS(Cart)= 0.19410756 RMS(Int)= 0.01287696 Iteration 2 RMS(Cart)= 0.06859682 RMS(Int)= 0.00073890 Iteration 3 RMS(Cart)= 0.00144775 RMS(Int)= 0.00000961 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54533 0.00003 0.00001 -0.00001 -0.00001 2.54533 R2 2.75588 0.00013 0.00004 -0.00006 -0.00002 2.75586 R3 2.05854 -0.00007 0.00000 -0.00018 -0.00018 2.05835 R4 2.78366 0.00003 -0.00002 0.00025 0.00022 2.78389 R5 2.05989 -0.00007 0.00001 -0.00029 -0.00027 2.05961 R6 2.80999 -0.00002 0.00007 -0.00071 -0.00064 2.80935 R7 2.54160 -0.00095 0.00002 -0.00163 -0.00161 2.54000 R8 2.54517 0.00003 0.00000 0.00011 0.00010 2.54527 R9 2.06018 -0.00002 0.00001 -0.00016 -0.00015 2.06003 R10 2.78362 0.00003 -0.00004 0.00050 0.00046 2.78409 R11 2.05714 -0.00004 0.00001 -0.00019 -0.00018 2.05696 R12 2.53893 -0.00055 -0.00003 -0.00050 -0.00054 2.53839 R13 2.04677 -0.00052 -0.00022 0.00090 0.00069 2.04746 R14 2.04199 0.00008 0.00000 0.00018 0.00018 2.04217 R15 5.12184 0.00025 -0.00333 0.04525 0.04192 5.16376 R16 2.04006 -0.00022 0.00000 -0.00054 -0.00054 2.03952 R17 2.04184 -0.00042 0.00000 -0.00099 -0.00099 2.04084 R18 2.66185 -0.00105 0.00000 -0.00075 -0.00075 2.66111 R19 2.65892 -0.00088 0.00000 -0.00067 -0.00067 2.65826 A1 2.10761 0.00000 0.00003 -0.00035 -0.00033 2.10728 A2 2.12807 0.00003 -0.00002 0.00036 0.00035 2.12842 A3 2.04751 -0.00002 -0.00001 -0.00001 -0.00002 2.04749 A4 2.12907 -0.00003 -0.00002 -0.00009 -0.00012 2.12895 A5 2.12104 0.00008 0.00001 0.00033 0.00034 2.12138 A6 2.03305 -0.00005 0.00000 -0.00028 -0.00028 2.03278 A7 2.04171 0.00001 0.00001 -0.00020 -0.00019 2.04152 A8 2.09942 0.00011 -0.00004 0.00084 0.00079 2.10021 A9 2.14205 -0.00012 0.00003 -0.00065 -0.00062 2.14143 A10 2.12197 0.00003 0.00002 -0.00011 -0.00009 2.12188 A11 2.13011 -0.00008 -0.00006 0.00023 0.00017 2.13028 A12 2.03104 0.00005 0.00003 -0.00006 -0.00004 2.03101 A13 2.10448 0.00003 0.00003 -0.00013 -0.00011 2.10437 A14 2.04835 -0.00002 0.00000 -0.00003 -0.00003 2.04831 A15 2.13036 -0.00002 -0.00002 0.00015 0.00013 2.13049 A16 2.04275 0.00008 0.00007 -0.00059 -0.00053 2.04222 A17 2.14205 -0.00046 -0.00015 -0.00010 -0.00026 2.14178 A18 2.09833 0.00038 0.00004 0.00082 0.00086 2.09919 A19 2.16719 -0.00090 -0.00088 0.00365 0.00275 2.16994 A20 2.15088 0.00055 0.00041 -0.00134 -0.00094 2.14994 A21 1.96512 0.00035 0.00041 -0.00234 -0.00194 1.96318 A22 1.87263 0.00106 -0.00183 0.02138 0.01955 1.89218 A23 2.15113 -0.00003 0.00000 0.00012 0.00007 2.15120 A24 2.15732 0.00000 0.00001 0.00014 0.00011 2.15743 A25 1.97333 0.00006 -0.00001 0.00059 0.00054 1.97387 A26 2.41062 0.00025 0.00012 -0.00036 -0.00023 2.41038 A27 1.97640 0.00116 -0.00105 0.01624 0.01519 1.99159 D1 0.00749 0.00003 -0.00031 0.00460 0.00429 0.01177 D2 -3.14089 -0.00004 0.00010 -0.00263 -0.00253 3.13976 D3 -3.13466 0.00005 -0.00034 0.00543 0.00510 -3.12956 D4 0.00014 -0.00002 0.00007 -0.00179 -0.00172 -0.00158 D5 0.04713 0.00003 -0.00043 0.00602 0.00559 0.05272 D6 -3.09774 0.00002 -0.00023 0.00297 0.00274 -3.09500 D7 -3.09393 0.00001 -0.00040 0.00522 0.00481 -3.08912 D8 0.04439 0.00000 -0.00020 0.00217 0.00197 0.04636 D9 -0.11245 -0.00004 0.00078 -0.01151 -0.01073 -0.12317 D10 3.02755 -0.00014 0.00085 -0.01779 -0.01693 3.01061 D11 3.03561 0.00002 0.00040 -0.00464 -0.00424 3.03137 D12 -0.10758 -0.00008 0.00047 -0.01091 -0.01044 -0.11803 D13 0.16080 0.00001 -0.00054 0.00820 0.00765 0.16845 D14 -2.96860 0.00015 0.00141 -0.00383 -0.00241 -2.97101 D15 -2.97915 0.00011 -0.00062 0.01464 0.01402 -2.96513 D16 0.17463 0.00025 0.00134 0.00261 0.00395 0.17858 D17 -0.01592 0.00044 -0.00004 0.01467 0.01463 -0.00129 D18 -3.09644 -0.00020 -0.00007 -0.00381 -0.00388 -3.10032 D19 3.12397 0.00033 0.00004 0.00802 0.00806 3.13204 D20 0.04345 -0.00030 0.00001 -0.01046 -0.01045 0.03301 D21 3.14025 -0.00009 -0.00016 -0.00236 -0.00252 3.13774 D22 0.00209 -0.00008 -0.00037 0.00083 0.00047 0.00256 D23 0.01088 -0.00008 0.00065 -0.00906 -0.00841 0.00248 D24 -3.12728 -0.00006 0.00044 -0.00587 -0.00543 -3.13270 D25 -0.11578 0.00006 -0.00014 0.00173 0.00159 -0.11419 D26 3.01394 -0.00009 -0.00205 0.01344 0.01139 3.02533 D27 3.03743 0.00007 0.00062 -0.00464 -0.00402 3.03342 D28 -0.11603 -0.00007 -0.00129 0.00707 0.00578 -0.11024 D29 0.00456 0.00043 0.00357 -0.01976 -0.01619 -0.01163 D30 -3.13568 -0.00029 -0.00176 0.00328 0.00152 -3.13416 D31 -3.12447 0.00058 0.00559 -0.03215 -0.02656 3.13215 D32 0.01848 -0.00015 0.00025 -0.00911 -0.00886 0.00963 D33 1.34987 0.00009 -0.01851 0.27306 0.25455 1.60442 D34 -1.79295 0.00075 -0.01368 0.25218 0.23851 -1.55444 D35 -1.52122 0.00077 0.02095 0.07300 0.09395 -1.42727 D36 1.96183 0.00035 -0.00059 0.01138 0.01080 1.97263 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.969887 0.001800 NO RMS Displacement 0.259017 0.001200 NO Predicted change in Energy=-1.624082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777131 -1.212095 -0.144022 2 6 0 -1.701744 -1.412818 0.641770 3 6 0 -0.821232 -0.306998 1.056607 4 6 0 -2.304727 1.169452 -0.353851 5 6 0 -3.105529 0.122615 -0.631313 6 1 0 -3.434111 -2.028401 -0.441430 7 1 0 -1.445074 -2.404253 1.014675 8 1 0 -2.532581 2.173283 -0.712702 9 1 0 -4.011254 0.229406 -1.225521 10 6 0 -1.073096 1.022637 0.441177 11 6 0 -0.232028 2.060107 0.584724 12 1 0 0.685415 2.027814 1.160189 13 6 0 0.152136 -0.516459 1.959553 14 1 0 0.337419 -1.475647 2.418300 15 1 0 0.803019 0.262367 2.328488 16 1 0 -0.410894 3.031550 0.146369 17 16 0 2.833643 -0.059410 -0.742995 18 8 0 2.729126 1.325825 -0.512307 19 8 0 2.669782 -0.958079 -1.812722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346928 0.000000 3 C 2.467033 1.473170 0.000000 4 C 2.436998 2.832485 2.523896 0.000000 5 C 1.458338 2.439038 2.872570 1.346900 0.000000 6 H 1.089234 2.133861 3.469075 3.392557 2.184237 7 H 2.130303 1.089899 2.188474 3.922147 3.442593 8 H 3.441509 3.922373 3.494419 1.090123 2.130759 9 H 2.184176 3.393746 3.958798 2.134416 1.088497 10 C 2.870578 2.523267 1.486646 1.473274 2.468007 11 C 4.209029 3.771542 2.484556 2.443414 3.672824 12 H 4.918049 4.219625 2.780659 3.459776 4.605489 13 C 3.672811 2.444767 1.344110 3.772308 4.211103 14 H 4.041704 2.705216 2.135982 4.654278 4.869135 15 H 4.593998 3.453274 2.140105 4.204264 4.904764 16 H 4.867435 4.654473 3.484654 2.702634 4.040762 17 S 5.759187 4.931432 4.081419 5.297583 5.943011 18 O 6.074169 5.335229 4.211014 5.038773 5.958614 19 O 5.702451 5.034040 4.565538 5.603609 5.993150 6 7 8 9 10 6 H 0.000000 7 H 2.493546 0.000000 8 H 4.305868 5.012020 0.000000 9 H 2.458777 4.305800 2.495620 0.000000 10 C 3.957552 3.494401 2.187583 3.469852 0.000000 11 C 5.293603 4.646165 2.643610 4.572856 1.343260 12 H 5.999047 4.919693 3.726176 5.566381 2.149354 13 C 4.572949 2.647195 4.645790 5.294793 2.485050 14 H 4.765295 2.451480 5.599533 5.924154 3.484249 15 H 5.556379 3.727049 4.901701 5.984087 2.767628 16 H 5.923551 5.601021 2.444623 4.764104 2.135686 17 S 6.576672 5.186050 5.812246 6.867960 4.223234 18 O 7.017218 5.802508 5.333283 6.866115 3.931660 19 O 6.346933 5.197850 6.170905 6.811107 4.797128 11 12 13 14 15 11 C 0.000000 12 H 1.083469 0.000000 13 C 2.945577 2.719686 0.000000 14 H 4.023410 3.738741 1.079269 0.000000 15 H 2.709963 2.120273 1.079969 1.801539 0.000000 16 H 1.080671 1.799225 4.024053 5.102594 3.728753 17 S 3.956454 3.548732 3.834467 4.269737 3.696077 18 O 3.242079 2.732542 4.018081 4.707119 3.593181 19 O 4.824696 4.657411 4.556713 4.858945 4.703607 16 17 18 19 16 H 0.000000 17 S 4.568592 0.000000 18 O 3.633604 1.408196 0.000000 19 O 5.407934 1.406688 2.628843 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 -2.855561 -1.244283 -0.476987 2 6 0 -1.949827 -1.382912 0.510254 3 6 0 -1.107611 -0.260871 0.959615 4 6 0 -2.242136 1.084666 -0.849372 5 6 0 -3.028007 0.034692 -1.156130 6 1 0 -3.485738 -2.071376 -0.801371 7 1 0 -1.811193 -2.332042 1.027762 8 1 0 -2.354409 2.046938 -1.349167 9 1 0 -3.805933 0.097288 -1.914904 10 6 0 -1.182025 0.996482 0.169905 11 6 0 -0.332918 2.020878 0.354232 12 1 0 0.463384 2.029832 1.088893 13 6 0 -0.323618 -0.392171 2.043472 14 1 0 -0.269071 -1.297633 2.628266 15 1 0 0.285935 0.405981 2.440624 16 1 0 -0.384259 2.940657 -0.210765 17 16 0 2.819071 -0.316224 -0.152178 18 8 0 2.739689 1.088527 -0.093970 19 8 0 2.808606 -1.325894 -1.131581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5115488 0.4955614 0.4668727 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.1438048686 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998306 -0.042988 0.032506 0.021913 Ang= -6.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134748134146E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044835 -0.000295639 0.000103165 2 6 -0.000131116 -0.000191267 0.000046838 3 6 0.001224312 -0.000437310 0.000025458 4 6 0.000064318 -0.000113057 -0.000270595 5 6 0.000290923 0.000087843 -0.000302477 6 1 0.000050902 0.000104899 -0.000010821 7 1 0.000011438 0.000129996 -0.000028788 8 1 0.000071847 -0.000018223 -0.000111171 9 1 -0.000068210 0.000033417 0.000111917 10 6 0.000091882 0.000504653 0.000673742 11 6 -0.001293970 0.001020848 0.002115918 12 1 -0.000127792 -0.000736298 -0.001872465 13 6 -0.001306897 0.000294255 0.000698335 14 1 0.000320000 0.000090125 -0.000287188 15 1 0.000243417 -0.000315474 -0.000433446 16 1 0.000579557 -0.000076055 -0.000582543 17 16 -0.000702076 0.000788113 -0.001219584 18 8 0.000313837 -0.001619387 0.000376153 19 8 0.000412463 0.000748560 0.000967551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002115918 RMS 0.000659574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001491826 RMS 0.000417330 Search for a local minimum. Step number 3 out of a maximum of 92 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= -3.63D-04 DEPred=-1.62D-04 R= 2.24D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 5.0454D-01 1.1051D+00 Trust test= 2.24D+00 RLast= 3.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Eigenvalues --- 0.00064 0.00420 0.01097 0.01487 0.01588 Eigenvalues --- 0.01627 0.01797 0.01859 0.02004 0.02081 Eigenvalues --- 0.02186 0.02424 0.02580 0.02709 0.02850 Eigenvalues --- 0.04428 0.05214 0.14834 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16051 Eigenvalues --- 0.17958 0.21991 0.22363 0.22553 0.24353 Eigenvalues --- 0.25000 0.25113 0.25221 0.33062 0.34087 Eigenvalues --- 0.34785 0.34806 0.34892 0.34972 0.35089 Eigenvalues --- 0.35924 0.35961 0.36051 0.36426 0.36925 Eigenvalues --- 0.53079 0.54804 0.56173 0.56561 1.17473 Eigenvalues --- 1.18930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.99495042D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.40535 -2.46344 1.05809 Iteration 1 RMS(Cart)= 0.20051144 RMS(Int)= 0.03442080 Iteration 2 RMS(Cart)= 0.20922895 RMS(Int)= 0.01019457 Iteration 3 RMS(Cart)= 0.01427162 RMS(Int)= 0.00008265 Iteration 4 RMS(Cart)= 0.00005045 RMS(Int)= 0.00007642 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54533 -0.00002 0.00003 -0.00033 -0.00029 2.54503 R2 2.75586 0.00020 0.00022 -0.00014 0.00009 2.75595 R3 2.05835 -0.00011 -0.00025 -0.00031 -0.00055 2.05780 R4 2.78389 0.00010 0.00017 0.00089 0.00107 2.78495 R5 2.05961 -0.00013 -0.00030 -0.00060 -0.00090 2.05871 R6 2.80935 0.00046 -0.00046 0.00281 0.00233 2.81168 R7 2.54000 -0.00056 -0.00212 0.00097 -0.00114 2.53886 R8 2.54527 -0.00004 0.00012 -0.00038 -0.00026 2.54501 R9 2.06003 0.00000 -0.00014 0.00003 -0.00011 2.05993 R10 2.78409 -0.00004 0.00037 0.00008 0.00044 2.78453 R11 2.05696 0.00000 -0.00019 0.00011 -0.00008 2.05688 R12 2.53839 -0.00044 -0.00097 0.00062 -0.00035 2.53805 R13 2.04746 -0.00099 -0.00046 -0.00096 -0.00142 2.04604 R14 2.04217 0.00007 0.00025 0.00003 0.00028 2.04245 R15 5.16376 -0.00004 0.03722 0.00034 0.03755 5.20131 R16 2.03952 -0.00015 -0.00073 0.00030 -0.00044 2.03908 R17 2.04084 -0.00023 -0.00138 0.00093 -0.00045 2.04040 R18 2.66111 -0.00149 -0.00105 -0.00110 -0.00215 2.65895 R19 2.65826 -0.00126 -0.00090 -0.00099 -0.00190 2.65636 A1 2.10728 0.00000 -0.00025 -0.00024 -0.00049 2.10678 A2 2.12842 0.00005 0.00034 0.00051 0.00085 2.12927 A3 2.04749 -0.00004 -0.00010 -0.00027 -0.00037 2.04711 A4 2.12895 -0.00001 -0.00027 0.00127 0.00098 2.12993 A5 2.12138 0.00005 0.00056 -0.00079 -0.00023 2.12116 A6 2.03278 -0.00004 -0.00036 -0.00038 -0.00073 2.03205 A7 2.04152 -0.00005 -0.00019 0.00053 0.00030 2.04181 A8 2.10021 -0.00007 0.00082 -0.00171 -0.00088 2.09934 A9 2.14143 0.00013 -0.00067 0.00121 0.00055 2.14198 A10 2.12188 0.00004 0.00002 -0.00043 -0.00039 2.12149 A11 2.13028 -0.00007 -0.00015 0.00127 0.00108 2.13136 A12 2.03101 0.00003 0.00013 -0.00082 -0.00068 2.03033 A13 2.10437 0.00012 0.00003 0.00064 0.00064 2.10501 A14 2.04831 -0.00005 -0.00007 -0.00027 -0.00034 2.04797 A15 2.13049 -0.00007 0.00003 -0.00032 -0.00029 2.13020 A16 2.04222 0.00004 -0.00027 -0.00003 -0.00032 2.04190 A17 2.14178 -0.00024 -0.00135 0.00261 0.00132 2.14311 A18 2.09919 0.00020 0.00150 -0.00259 -0.00102 2.09816 A19 2.16994 -0.00128 -0.00188 0.00280 0.00115 2.17109 A20 2.14994 0.00089 0.00137 0.00073 0.00233 2.15227 A21 1.96318 0.00041 -0.00007 -0.00356 -0.00339 1.95978 A22 1.89218 0.00070 0.01553 0.01836 0.03389 1.92606 A23 2.15120 0.00013 0.00008 0.00255 0.00231 2.15351 A24 2.15743 0.00002 0.00022 0.00041 0.00031 2.15774 A25 1.97387 -0.00013 0.00073 -0.00236 -0.00194 1.97193 A26 2.41038 0.00030 0.00048 -0.00074 -0.00026 2.41013 A27 1.99159 0.00078 0.01454 0.00792 0.02246 2.01406 D1 0.01177 0.00002 0.00403 -0.00011 0.00392 0.01570 D2 3.13976 0.00007 -0.00292 0.00942 0.00651 -3.13692 D3 -3.12956 -0.00004 0.00497 -0.00679 -0.00182 -3.13139 D4 -0.00158 0.00002 -0.00198 0.00275 0.00076 -0.00082 D5 0.05272 -0.00008 0.00504 -0.01105 -0.00602 0.04670 D6 -3.09500 -0.00001 0.00233 -0.00179 0.00054 -3.09445 D7 -3.08912 -0.00003 0.00415 -0.00468 -0.00054 -3.08965 D8 0.04636 0.00005 0.00144 0.00459 0.00603 0.05238 D9 -0.12317 0.00012 -0.00998 0.01768 0.00771 -0.11546 D10 3.01061 0.00006 -0.01824 0.02297 0.00474 3.01535 D11 3.03137 0.00007 -0.00336 0.00861 0.00525 3.03662 D12 -0.11803 0.00001 -0.01163 0.01390 0.00228 -0.11575 D13 0.16845 -0.00017 0.00721 -0.02408 -0.01687 0.15158 D14 -2.97101 0.00016 0.00581 -0.01797 -0.01215 -2.98316 D15 -2.96513 -0.00011 0.01568 -0.02950 -0.01382 -2.97895 D16 0.17858 0.00022 0.01429 -0.02339 -0.00909 0.16949 D17 -0.00129 0.00037 0.02033 -0.00338 0.01695 0.01566 D18 -3.10032 -0.00043 -0.00587 -0.02196 -0.02784 -3.12816 D19 3.13204 0.00031 0.01158 0.00222 0.01380 -3.13734 D20 0.03301 -0.00049 -0.01462 -0.01636 -0.03098 0.00202 D21 3.13774 -0.00006 -0.00457 0.00624 0.00168 3.13942 D22 0.00256 -0.00014 -0.00173 -0.00347 -0.00520 -0.00264 D23 0.00248 0.00002 -0.00760 0.00346 -0.00414 -0.00166 D24 -3.13270 -0.00006 -0.00476 -0.00625 -0.01102 3.13946 D25 -0.11419 0.00011 0.00129 0.01424 0.01553 -0.09866 D26 3.02533 -0.00021 0.00263 0.00829 0.01094 3.03627 D27 3.03342 0.00018 -0.00159 0.01159 0.01000 3.04341 D28 -0.11024 -0.00014 -0.00025 0.00565 0.00541 -0.10484 D29 -0.01163 0.00070 0.00050 -0.01324 -0.01274 -0.02438 D30 -3.13416 -0.00047 -0.00935 -0.01068 -0.02004 3.12899 D31 3.13215 0.00104 -0.00094 -0.00694 -0.00788 3.12428 D32 0.00963 -0.00014 -0.01079 -0.00438 -0.01517 -0.00554 D33 1.60442 -0.00027 0.23722 0.11364 0.35086 1.95528 D34 -1.55444 0.00080 0.24613 0.11136 0.35750 -1.19694 D35 -1.42727 0.00098 0.26844 0.04618 0.31462 -1.11264 D36 1.97263 0.00044 0.01135 0.01236 0.02371 1.99634 Item Value Threshold Converged? Maximum Force 0.001492 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 1.730346 0.001800 NO RMS Displacement 0.403658 0.001200 NO Predicted change in Energy=-2.553341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979486 -1.204666 0.015847 2 6 0 -1.968082 -1.427709 0.876724 3 6 0 -0.974627 -0.388804 1.201714 4 6 0 -2.209561 1.058859 -0.457907 5 6 0 -3.119689 0.085018 -0.650447 6 1 0 -3.718614 -1.969775 -0.216726 7 1 0 -1.848102 -2.387217 1.378515 8 1 0 -2.298142 2.027698 -0.949586 9 1 0 -3.982142 0.220740 -1.300437 10 6 0 -1.042901 0.877633 0.423731 11 6 0 -0.095605 1.827056 0.495020 12 1 0 0.779623 1.771308 1.129956 13 6 0 -0.067741 -0.598050 2.170621 14 1 0 -0.006188 -1.513378 2.738692 15 1 0 0.675706 0.129140 2.460975 16 1 0 -0.130945 2.744874 -0.074656 17 16 0 3.139245 0.329955 -1.157461 18 8 0 3.054937 1.510633 -0.396735 19 8 0 3.153449 -0.042419 -2.512851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346773 0.000000 3 C 2.468070 1.473735 0.000000 4 C 2.437370 2.832415 2.524902 0.000000 5 C 1.458385 2.438605 2.873377 1.346764 0.000000 6 H 1.088941 2.133971 3.470001 3.392349 2.183803 7 H 2.129630 1.089423 2.188120 3.921548 3.441738 8 H 3.441578 3.922268 3.495606 1.090065 2.130359 9 H 2.183965 3.393208 3.959476 2.134091 1.088455 10 C 2.872751 2.525028 1.487879 1.473507 2.468835 11 C 4.211616 3.774303 2.486390 2.442745 3.673128 12 H 4.922251 4.224656 2.783636 3.458918 4.606305 13 C 3.672777 2.444135 1.343505 3.773844 4.211815 14 H 4.043475 2.706157 2.136549 4.657198 4.871859 15 H 4.595445 3.453004 2.139533 4.208208 4.907944 16 H 4.870445 4.657322 3.487242 2.703732 4.042148 17 S 6.416430 5.771661 4.796485 5.443381 6.284211 18 O 6.630032 5.957035 4.732894 5.284200 6.342141 19 O 6.734836 6.295898 5.564081 5.847861 6.545002 6 7 8 9 10 6 H 0.000000 7 H 2.493566 0.000000 8 H 4.305184 5.011393 0.000000 9 H 2.458095 4.304922 2.494804 0.000000 10 C 3.959465 3.495598 2.187299 3.470361 0.000000 11 C 5.296102 4.648860 2.641649 4.572645 1.343077 12 H 6.003615 4.925449 3.723287 5.566460 2.149186 13 C 4.572738 2.645417 4.648110 5.295394 2.486001 14 H 4.767064 2.450779 5.603183 5.927051 3.485793 15 H 5.557479 3.724698 4.907160 5.987667 2.768431 16 H 5.926168 5.603453 2.444705 4.765029 2.136970 17 S 7.294105 6.219953 5.700063 7.123659 4.504493 18 O 7.617521 6.510340 5.406334 7.211170 4.226834 19 O 7.497476 6.756946 6.037303 7.242642 5.203784 11 12 13 14 15 11 C 0.000000 12 H 1.082717 0.000000 13 C 2.947805 2.723024 0.000000 14 H 4.024992 3.740948 1.079036 0.000000 15 H 2.709764 2.116394 1.079733 1.799992 0.000000 16 H 1.080818 1.796679 4.027455 5.105213 3.731243 17 S 3.928900 3.588536 4.714029 5.335882 4.382057 18 O 3.289569 2.752415 4.559492 5.324099 3.966833 19 O 4.806097 4.711125 5.711365 6.302835 5.559459 16 17 18 19 16 H 0.000000 17 S 4.206951 0.000000 18 O 3.431753 1.407057 0.000000 19 O 4.949853 1.405684 2.626713 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.253821 0.458215 -1.073860 2 6 0 -2.575301 -0.705108 -1.083205 3 6 0 -1.554788 -1.023061 -0.068635 4 6 0 -2.018325 1.278482 0.860432 5 6 0 -2.986341 1.468284 -0.056461 6 1 0 -4.014364 0.688620 -1.818360 7 1 0 -2.761185 -1.467063 -1.839323 8 1 0 -1.804035 2.023935 1.626345 9 1 0 -3.597496 2.368807 -0.073246 10 6 0 -1.191876 0.058832 0.886134 11 6 0 -0.158816 -0.039784 1.738728 12 1 0 0.481876 -0.908274 1.825421 13 6 0 -1.003057 -2.247205 -0.023118 14 1 0 -1.255429 -3.038259 -0.712219 15 1 0 -0.260884 -2.541965 0.703599 16 1 0 0.119204 0.745105 2.427801 17 16 0 3.114819 0.010458 -0.433147 18 8 0 3.017669 -0.320445 0.930992 19 8 0 3.445976 1.129174 -1.217212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5573091 0.4033007 0.3924917 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 311.6006634152 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.748204 -0.661687 0.017468 0.045332 Ang= -83.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138041419146E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212789 -0.000311271 -0.000384885 2 6 0.000030422 0.000267117 0.000087675 3 6 -0.000012759 0.000335099 0.000130230 4 6 0.000089730 -0.000054655 -0.000090142 5 6 -0.000007341 0.000127045 0.000205433 6 1 -0.000046079 0.000081022 0.000107042 7 1 -0.000034029 -0.000027413 0.000250747 8 1 0.000056124 -0.000007840 -0.000138453 9 1 0.000019513 -0.000025299 -0.000138846 10 6 0.000320376 -0.000300871 0.000508302 11 6 -0.000724764 0.000810908 0.000768831 12 1 0.000110896 -0.000792563 -0.001192639 13 6 0.000444186 -0.000391814 -0.001045928 14 1 -0.000217157 0.000070168 0.000282288 15 1 -0.000133075 0.000281633 0.000315975 16 1 0.000098791 -0.000000433 0.000117384 17 16 -0.000264472 0.000564771 -0.000326979 18 8 -0.000064996 -0.000678413 0.000127236 19 8 0.000121846 0.000052808 0.000416728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192639 RMS 0.000373648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001185275 RMS 0.000287806 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -3.29D-04 DEPred=-2.55D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-01 DXNew= 8.4853D-01 1.7956D+00 Trust test= 1.29D+00 RLast= 5.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00106 0.00323 0.01072 0.01453 0.01601 Eigenvalues --- 0.01612 0.01786 0.01859 0.01999 0.02083 Eigenvalues --- 0.02184 0.02337 0.02435 0.02813 0.02953 Eigenvalues --- 0.03212 0.05053 0.14864 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16403 0.21985 0.22376 0.22490 0.24366 Eigenvalues --- 0.24999 0.25015 0.25218 0.33046 0.34086 Eigenvalues --- 0.34785 0.34813 0.34889 0.34973 0.35081 Eigenvalues --- 0.35748 0.35926 0.36001 0.36096 0.36604 Eigenvalues --- 0.53083 0.54801 0.56194 0.56524 1.16850 Eigenvalues --- 1.17863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.52887925D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76290 0.28203 -0.68516 0.64024 Iteration 1 RMS(Cart)= 0.09132050 RMS(Int)= 0.00131516 Iteration 2 RMS(Cart)= 0.00211296 RMS(Int)= 0.00002625 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00002625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54503 0.00006 0.00009 -0.00001 0.00008 2.54511 R2 2.75595 0.00014 0.00013 0.00005 0.00018 2.75613 R3 2.05780 -0.00005 0.00013 -0.00012 0.00000 2.05781 R4 2.78495 -0.00022 -0.00033 -0.00023 -0.00056 2.78440 R5 2.05871 0.00014 0.00025 0.00018 0.00043 2.05914 R6 2.81168 -0.00050 -0.00032 -0.00072 -0.00104 2.81064 R7 2.53886 -0.00025 0.00028 0.00023 0.00051 2.53937 R8 2.54501 0.00000 0.00005 -0.00010 -0.00005 2.54497 R9 2.05993 0.00005 0.00006 0.00010 0.00016 2.06009 R10 2.78453 -0.00007 -0.00025 -0.00004 -0.00029 2.78423 R11 2.05688 0.00006 0.00005 0.00016 0.00021 2.05709 R12 2.53805 -0.00054 -0.00007 -0.00026 -0.00033 2.53772 R13 2.04604 -0.00061 -0.00050 -0.00047 -0.00096 2.04507 R14 2.04245 -0.00007 -0.00006 -0.00019 -0.00024 2.04221 R15 5.20131 -0.00029 -0.02015 -0.00717 -0.02732 5.17399 R16 2.03908 0.00008 0.00009 0.00037 0.00046 2.03955 R17 2.04040 0.00018 0.00007 0.00087 0.00094 2.04134 R18 2.65895 -0.00058 0.00048 -0.00038 0.00009 2.65905 R19 2.65636 -0.00041 0.00044 -0.00030 0.00013 2.65649 A1 2.10678 -0.00006 0.00023 -0.00022 0.00001 2.10679 A2 2.12927 0.00004 -0.00027 0.00021 -0.00007 2.12920 A3 2.04711 0.00003 0.00004 0.00003 0.00007 2.04719 A4 2.12993 -0.00004 -0.00030 0.00040 0.00010 2.13003 A5 2.12116 0.00010 0.00012 0.00005 0.00017 2.12133 A6 2.03205 -0.00006 0.00018 -0.00043 -0.00025 2.03180 A7 2.04181 0.00009 -0.00003 0.00050 0.00046 2.04228 A8 2.09934 0.00006 0.00007 -0.00025 -0.00017 2.09917 A9 2.14198 -0.00015 -0.00004 -0.00025 -0.00028 2.14170 A10 2.12149 0.00007 0.00018 -0.00005 0.00013 2.12163 A11 2.13136 -0.00017 -0.00048 0.00006 -0.00041 2.13095 A12 2.03033 0.00010 0.00027 -0.00001 0.00026 2.03059 A13 2.10501 0.00000 -0.00005 0.00012 0.00007 2.10508 A14 2.04797 0.00001 0.00006 -0.00003 0.00003 2.04801 A15 2.13020 -0.00001 -0.00002 -0.00009 -0.00010 2.13009 A16 2.04190 0.00019 0.00034 0.00041 0.00077 2.04266 A17 2.14311 -0.00056 -0.00092 -0.00033 -0.00122 2.14188 A18 2.09816 0.00036 0.00046 -0.00008 0.00041 2.09857 A19 2.17109 -0.00119 -0.00362 -0.00105 -0.00456 2.16653 A20 2.15227 0.00073 0.00103 0.00142 0.00258 2.15484 A21 1.95978 0.00046 0.00233 -0.00042 0.00203 1.96181 A22 1.92606 0.00042 -0.01438 0.00963 -0.00475 1.92131 A23 2.15351 0.00001 -0.00056 0.00064 0.00002 2.15354 A24 2.15774 -0.00001 -0.00003 -0.00003 -0.00012 2.15762 A25 1.97193 0.00000 0.00046 -0.00058 -0.00017 1.97176 A26 2.41013 0.00018 0.00054 -0.00023 0.00031 2.41044 A27 2.01406 0.00020 -0.00876 0.00395 -0.00481 2.00924 D1 0.01570 -0.00013 -0.00194 -0.00450 -0.00644 0.00925 D2 -3.13692 -0.00012 -0.00127 -0.00270 -0.00397 -3.14088 D3 -3.13139 -0.00001 -0.00067 -0.00062 -0.00128 -3.13267 D4 -0.00082 0.00001 0.00001 0.00119 0.00119 0.00038 D5 0.04670 0.00002 -0.00002 -0.00170 -0.00172 0.04498 D6 -3.09445 -0.00003 -0.00092 -0.00161 -0.00253 -3.09699 D7 -3.08965 -0.00010 -0.00124 -0.00540 -0.00664 -3.09630 D8 0.05238 -0.00015 -0.00214 -0.00532 -0.00746 0.04492 D9 -0.11546 0.00016 0.00078 0.01029 0.01106 -0.10440 D10 3.01535 0.00011 0.00148 0.01079 0.01227 3.02762 D11 3.03662 0.00015 0.00014 0.00857 0.00870 3.04532 D12 -0.11575 0.00010 0.00084 0.00907 0.00991 -0.10584 D13 0.15158 -0.00008 0.00220 -0.00994 -0.00774 0.14384 D14 -2.98316 0.00004 0.00834 -0.01028 -0.00194 -2.98510 D15 -2.97895 -0.00003 0.00148 -0.01046 -0.00898 -2.98793 D16 0.16949 0.00009 0.00762 -0.01080 -0.00318 0.16631 D17 0.01566 -0.00027 -0.00350 -0.01203 -0.01553 0.00013 D18 -3.12816 0.00037 0.00617 0.00730 0.01347 -3.11469 D19 -3.13734 -0.00033 -0.00276 -0.01149 -0.01425 3.13159 D20 0.00202 0.00032 0.00691 0.00784 0.01475 0.01678 D21 3.13942 -0.00009 -0.00113 -0.00015 -0.00128 3.13813 D22 -0.00264 -0.00004 -0.00019 -0.00024 -0.00043 -0.00307 D23 -0.00166 0.00003 0.00316 0.00153 0.00469 0.00302 D24 3.13946 0.00008 0.00410 0.00144 0.00554 -3.13818 D25 -0.09866 0.00001 -0.00418 0.00446 0.00028 -0.09839 D26 3.03627 -0.00012 -0.01017 0.00479 -0.00538 3.03089 D27 3.04341 0.00012 -0.00010 0.00606 0.00596 3.04937 D28 -0.10484 0.00000 -0.00609 0.00639 0.00030 -0.10454 D29 -0.02438 0.00063 0.01636 -0.00015 0.01622 -0.00816 D30 3.12899 0.00007 -0.00213 0.00500 0.00285 3.13185 D31 3.12428 0.00076 0.02269 -0.00050 0.02220 -3.13671 D32 -0.00554 0.00020 0.00420 0.00464 0.00884 0.00329 D33 1.95528 -0.00029 -0.14467 0.03779 -0.10686 1.84842 D34 -1.19694 0.00022 -0.12793 0.03315 -0.09480 -1.29174 D35 -1.11264 0.00052 0.01216 0.03090 0.04306 -1.06958 D36 1.99634 0.00021 -0.00745 0.00585 -0.00160 1.99474 Item Value Threshold Converged? Maximum Force 0.001185 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.375947 0.001800 NO RMS Displacement 0.091795 0.001200 NO Predicted change in Energy=-4.199623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911757 -1.213546 -0.030246 2 6 0 -1.903644 -1.423958 0.837709 3 6 0 -0.940017 -0.365780 1.188000 4 6 0 -2.204564 1.081029 -0.449908 5 6 0 -3.082454 0.084435 -0.673107 6 1 0 -3.628344 -1.993763 -0.282363 7 1 0 -1.763056 -2.388298 1.325176 8 1 0 -2.315456 2.056087 -0.924665 9 1 0 -3.940126 0.207037 -1.332156 10 6 0 -1.041034 0.914956 0.438567 11 6 0 -0.120464 1.887776 0.536349 12 1 0 0.758929 1.830729 1.164509 13 6 0 -0.028635 -0.572124 2.153680 14 1 0 0.048617 -1.493516 2.710381 15 1 0 0.686496 0.173013 2.470320 16 1 0 -0.177343 2.819010 -0.009048 17 16 0 2.983405 0.215528 -1.113721 18 8 0 2.986078 1.411126 -0.371772 19 8 0 2.954507 -0.178845 -2.462714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346815 0.000000 3 C 2.467913 1.473439 0.000000 4 C 2.437480 2.832573 2.524892 0.000000 5 C 1.458479 2.438730 2.873404 1.346739 0.000000 6 H 1.088944 2.133970 3.469784 3.392575 2.183937 7 H 2.129959 1.089652 2.187873 3.922000 3.442143 8 H 3.441810 3.922533 3.495802 1.090151 2.130488 9 H 2.184162 3.393481 3.959793 2.134103 1.088567 10 C 2.872266 2.524665 1.487327 1.473354 2.468396 11 C 4.210765 3.773345 2.484921 2.442748 3.672629 12 H 4.916196 4.217711 2.776980 3.456976 4.602455 13 C 3.673330 2.443985 1.343775 3.774421 4.212790 14 H 4.043914 2.706117 2.137015 4.657525 4.872528 15 H 4.595955 3.453196 2.140137 4.208379 4.908560 16 H 4.872267 4.658315 3.486759 2.706393 4.044570 17 S 6.161908 5.511737 4.585747 5.301393 6.083254 18 O 6.464519 5.780133 4.583067 5.201715 6.219163 19 O 6.434326 6.003726 5.341345 5.679321 6.302135 6 7 8 9 10 6 H 0.000000 7 H 2.493820 0.000000 8 H 4.305521 5.011935 0.000000 9 H 2.458209 4.305439 2.494912 0.000000 10 C 3.959111 3.495552 2.187403 3.470064 0.000000 11 C 5.295456 4.648136 2.642136 4.572309 1.342903 12 H 5.997361 4.917968 3.723880 5.563347 2.146042 13 C 4.573103 2.644452 4.649006 5.296971 2.485553 14 H 4.767265 2.449814 5.603757 5.928243 3.485574 15 H 5.557880 3.724510 4.907506 5.988790 2.768187 16 H 5.928482 5.604525 2.447844 4.767762 2.138163 17 S 7.020495 5.937762 5.612605 6.926981 4.369772 18 O 7.439882 6.314233 5.369165 7.095384 4.137688 19 O 7.168109 6.440900 5.927312 6.997358 5.057487 11 12 13 14 15 11 C 0.000000 12 H 1.082207 0.000000 13 C 2.945387 2.715220 0.000000 14 H 4.023450 3.734283 1.079281 0.000000 15 H 2.707738 2.111496 1.080232 1.800510 0.000000 16 H 1.080689 1.797370 4.024835 5.103356 3.727571 17 S 3.892705 3.570364 4.513169 5.114447 4.257106 18 O 3.271465 2.737959 4.404508 5.154153 3.859856 19 O 4.766628 4.692088 5.510435 6.077291 5.440818 16 17 18 19 16 H 0.000000 17 S 4.241315 0.000000 18 O 3.481514 1.407108 0.000000 19 O 4.981575 1.405755 2.626984 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126448 0.552015 -1.078881 2 6 0 -2.435236 -0.599340 -1.181443 3 6 0 -1.459229 -1.018776 -0.160410 4 6 0 -2.003151 1.157890 0.997758 5 6 0 -2.923238 1.444130 0.056900 6 1 0 -3.853543 0.857308 -1.829832 7 1 0 -2.575804 -1.275459 -2.024321 8 1 0 -1.836237 1.815257 1.851244 9 1 0 -3.541207 2.338899 0.106692 10 6 0 -1.163242 -0.050674 0.929228 11 6 0 -0.171876 -0.236457 1.815832 12 1 0 0.484778 -1.096660 1.821102 13 6 0 -0.886036 -2.232221 -0.229212 14 1 0 -1.099403 -2.946491 -1.009687 15 1 0 -0.183055 -2.604000 0.501883 16 1 0 0.059227 0.462984 2.606567 17 16 0 2.984127 0.079861 -0.440878 18 8 0 2.959764 -0.395873 0.883144 19 8 0 3.266480 1.279747 -1.116673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5151496 0.4289819 0.4194550 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.4642457736 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998754 -0.049505 0.000929 -0.006203 Ang= -5.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138768338969E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022223 -0.000098899 -0.000047719 2 6 0.000135885 -0.000021133 -0.000172253 3 6 0.000426485 -0.000058993 0.000362042 4 6 0.000060320 0.000000663 -0.000102514 5 6 -0.000014126 -0.000004399 0.000082966 6 1 -0.000006557 0.000051470 0.000031355 7 1 -0.000074115 0.000035331 0.000160052 8 1 -0.000011626 0.000006581 -0.000003634 9 1 0.000023722 -0.000021730 -0.000060823 10 6 0.000173067 -0.000233473 -0.000014824 11 6 -0.000358035 0.000572748 0.000235742 12 1 0.000334658 -0.000290867 -0.000625180 13 6 -0.000872341 0.000354348 0.000283552 14 1 0.000224457 -0.000058095 -0.000275086 15 1 0.000191301 -0.000132746 -0.000238252 16 1 -0.000032792 -0.000049994 0.000155188 17 16 -0.000221524 0.000492146 -0.000333606 18 8 -0.000086709 -0.000646514 0.000121511 19 8 0.000130155 0.000103555 0.000441483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872341 RMS 0.000262383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692137 RMS 0.000190179 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -7.27D-05 DEPred=-4.20D-05 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.4270D+00 4.8065D-01 Trust test= 1.73D+00 RLast= 1.60D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00087 0.00135 0.01007 0.01393 0.01522 Eigenvalues --- 0.01628 0.01790 0.01855 0.02011 0.02082 Eigenvalues --- 0.02184 0.02419 0.02554 0.02776 0.02928 Eigenvalues --- 0.04977 0.05055 0.14894 0.15856 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16024 Eigenvalues --- 0.16092 0.21981 0.22377 0.22522 0.24377 Eigenvalues --- 0.24993 0.25016 0.25240 0.33164 0.34088 Eigenvalues --- 0.34785 0.34811 0.34888 0.34972 0.35083 Eigenvalues --- 0.35876 0.35980 0.36089 0.36250 0.36605 Eigenvalues --- 0.53090 0.54804 0.56262 0.56903 1.16698 Eigenvalues --- 1.17829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.74072939D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57330 0.35306 -0.07432 -0.38412 0.53208 Iteration 1 RMS(Cart)= 0.04510931 RMS(Int)= 0.00055284 Iteration 2 RMS(Cart)= 0.00080857 RMS(Int)= 0.00001683 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54511 0.00002 0.00001 0.00002 0.00003 2.54514 R2 2.75613 0.00004 0.00004 -0.00003 0.00002 2.75615 R3 2.05781 -0.00004 0.00007 -0.00009 -0.00002 2.05779 R4 2.78440 -0.00003 0.00006 -0.00025 -0.00020 2.78420 R5 2.05914 0.00003 -0.00003 0.00023 0.00020 2.05934 R6 2.81064 -0.00005 0.00059 -0.00090 -0.00032 2.81032 R7 2.53937 -0.00050 0.00017 -0.00019 -0.00002 2.53935 R8 2.54497 0.00005 0.00001 0.00002 0.00003 2.54500 R9 2.06009 0.00001 0.00000 0.00007 0.00007 2.06015 R10 2.78423 0.00000 -0.00012 0.00004 -0.00008 2.78416 R11 2.05709 0.00002 -0.00002 0.00012 0.00010 2.05719 R12 2.53772 -0.00003 0.00014 -0.00002 0.00012 2.53784 R13 2.04507 -0.00008 -0.00030 0.00029 -0.00002 2.04506 R14 2.04221 -0.00012 0.00006 -0.00036 -0.00030 2.04191 R15 5.17399 -0.00027 -0.00822 -0.01105 -0.01927 5.15472 R16 2.03955 -0.00008 -0.00008 0.00020 0.00012 2.03967 R17 2.04134 -0.00003 -0.00022 0.00064 0.00043 2.04177 R18 2.65905 -0.00056 0.00023 -0.00028 -0.00005 2.65900 R19 2.65649 -0.00046 0.00020 -0.00022 -0.00002 2.65647 A1 2.10679 -0.00002 0.00019 -0.00022 -0.00003 2.10677 A2 2.12920 0.00003 -0.00016 0.00018 0.00002 2.12922 A3 2.04719 -0.00001 -0.00004 0.00004 0.00001 2.04720 A4 2.13003 -0.00001 -0.00015 0.00023 0.00008 2.13012 A5 2.12133 0.00004 -0.00007 0.00009 0.00003 2.12135 A6 2.03180 -0.00003 0.00022 -0.00034 -0.00012 2.03168 A7 2.04228 0.00002 -0.00015 0.00037 0.00022 2.04249 A8 2.09917 0.00003 -0.00012 0.00002 -0.00010 2.09907 A9 2.14170 -0.00005 0.00027 -0.00038 -0.00010 2.14160 A10 2.12163 0.00003 0.00006 -0.00003 0.00004 2.12166 A11 2.13095 -0.00007 -0.00012 -0.00004 -0.00016 2.13079 A12 2.03059 0.00005 0.00003 0.00007 0.00011 2.03071 A13 2.10508 0.00004 0.00003 0.00007 0.00010 2.10518 A14 2.04801 -0.00002 0.00000 -0.00005 -0.00004 2.04796 A15 2.13009 -0.00001 -0.00003 -0.00002 -0.00005 2.13004 A16 2.04266 0.00005 0.00002 0.00026 0.00029 2.04295 A17 2.14188 -0.00027 -0.00003 -0.00050 -0.00051 2.14137 A18 2.09857 0.00022 -0.00008 0.00030 0.00023 2.09880 A19 2.16653 -0.00069 -0.00144 -0.00089 -0.00226 2.16427 A20 2.15484 0.00037 0.00022 0.00084 0.00113 2.15597 A21 1.96181 0.00032 0.00101 0.00006 0.00114 1.96295 A22 1.92131 0.00055 -0.00936 0.00862 -0.00074 1.92057 A23 2.15354 0.00001 -0.00020 0.00026 0.00012 2.15365 A24 2.15762 0.00000 0.00005 -0.00012 -0.00002 2.15760 A25 1.97176 0.00000 0.00012 -0.00027 -0.00009 1.97166 A26 2.41044 0.00007 0.00033 -0.00032 0.00000 2.41044 A27 2.00924 0.00023 -0.00527 0.00334 -0.00193 2.00731 D1 0.00925 0.00000 0.00082 -0.00282 -0.00200 0.00725 D2 -3.14088 -0.00007 0.00191 -0.00467 -0.00276 3.13954 D3 -3.13267 0.00003 -0.00118 0.00130 0.00012 -3.13255 D4 0.00038 -0.00005 -0.00009 -0.00055 -0.00064 -0.00026 D5 0.04498 -0.00002 -0.00106 -0.00081 -0.00187 0.04311 D6 -3.09699 -0.00003 -0.00013 -0.00162 -0.00174 -3.09873 D7 -3.09630 -0.00005 0.00085 -0.00473 -0.00389 -3.10019 D8 0.04492 -0.00005 0.00178 -0.00555 -0.00376 0.04116 D9 -0.10440 0.00002 -0.00114 0.00605 0.00492 -0.09948 D10 3.02762 0.00004 -0.00028 0.00772 0.00743 3.03506 D11 3.04532 0.00009 -0.00217 0.00781 0.00564 3.05096 D12 -0.10584 0.00011 -0.00132 0.00947 0.00815 -0.09768 D13 0.14384 -0.00002 0.00163 -0.00571 -0.00408 0.13976 D14 -2.98510 -0.00003 0.00671 -0.01173 -0.00502 -2.99012 D15 -2.98793 -0.00003 0.00076 -0.00742 -0.00666 -2.99459 D16 0.16631 -0.00005 0.00583 -0.01344 -0.00761 0.15871 D17 0.00013 0.00029 0.00310 -0.00481 -0.00172 -0.00159 D18 -3.11469 -0.00029 -0.00334 0.00153 -0.00181 -3.11650 D19 3.13159 0.00031 0.00400 -0.00305 0.00095 3.13254 D20 0.01678 -0.00027 -0.00244 0.00329 0.00085 0.01763 D21 3.13813 0.00001 0.00028 0.00096 0.00124 3.13938 D22 -0.00307 0.00002 -0.00070 0.00181 0.00111 -0.00196 D23 0.00302 0.00002 0.00167 0.00084 0.00252 0.00554 D24 -3.13818 0.00002 0.00069 0.00169 0.00239 -3.13579 D25 -0.09839 0.00000 -0.00197 0.00252 0.00055 -0.09784 D26 3.03089 0.00001 -0.00692 0.00838 0.00146 3.03235 D27 3.04937 0.00001 -0.00065 0.00240 0.00176 3.05113 D28 -0.10454 0.00002 -0.00560 0.00826 0.00267 -0.10187 D29 -0.00816 0.00026 0.00811 -0.00280 0.00531 -0.00284 D30 3.13185 0.00011 -0.00575 0.01218 0.00642 3.13827 D31 -3.13671 0.00024 0.01334 -0.00901 0.00434 -3.13237 D32 0.00329 0.00010 -0.00051 0.00597 0.00545 0.00874 D33 1.84842 -0.00011 -0.07850 0.02135 -0.05713 1.79128 D34 -1.29174 0.00002 -0.06595 0.00784 -0.05813 -1.34987 D35 -1.06958 0.00052 0.01315 0.04942 0.06257 -1.00701 D36 1.99474 0.00021 -0.00458 0.00508 0.00050 1.99523 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.191104 0.001800 NO RMS Displacement 0.044731 0.001200 NO Predicted change in Energy=-4.403627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880601 -1.217005 -0.048852 2 6 0 -1.874849 -1.420446 0.823518 3 6 0 -0.923487 -0.354192 1.182306 4 6 0 -2.198023 1.088069 -0.451931 5 6 0 -3.062288 0.082159 -0.686314 6 1 0 -3.588250 -2.003318 -0.307156 7 1 0 -1.727609 -2.384889 1.309046 8 1 0 -2.317935 2.064532 -0.921662 9 1 0 -3.916841 0.197924 -1.350718 10 6 0 -1.037159 0.930279 0.441458 11 6 0 -0.129858 1.914208 0.552103 12 1 0 0.748168 1.859741 1.182388 13 6 0 -0.009528 -0.558063 2.146062 14 1 0 0.077580 -1.482581 2.696216 15 1 0 0.698274 0.192243 2.467697 16 1 0 -0.197450 2.851181 0.018192 17 16 0 2.891451 0.160114 -1.094364 18 8 0 2.956162 1.341812 -0.333260 19 8 0 2.853379 -0.210872 -2.449737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346832 0.000000 3 C 2.467892 1.473335 0.000000 4 C 2.437571 2.832642 2.524934 0.000000 5 C 1.458490 2.438734 2.873432 1.346754 0.000000 6 H 1.088934 2.133988 3.469737 3.392693 2.183943 7 H 2.130078 1.089755 2.187785 3.922214 3.442260 8 H 3.441928 3.922633 3.495911 1.090186 2.130552 9 H 2.184186 3.393546 3.959950 2.134130 1.088620 10 C 2.872195 2.524599 1.487159 1.473311 2.468264 11 C 4.210966 3.773405 2.484480 2.442928 3.672769 12 H 4.914293 4.215285 2.774154 3.456373 4.601241 13 C 3.673543 2.443819 1.343767 3.774763 4.213263 14 H 4.044350 2.706074 2.137129 4.658051 4.873263 15 H 4.596449 3.453267 2.140311 4.208951 4.909352 16 H 4.873800 4.659293 3.486647 2.707743 4.046123 17 S 6.025458 5.375320 4.472303 5.213115 5.968215 18 O 6.379360 5.683914 4.497227 5.161792 6.158987 19 O 6.297228 5.876513 5.241850 5.585261 6.179858 6 7 8 9 10 6 H 0.000000 7 H 2.493931 0.000000 8 H 4.305661 5.012174 0.000000 9 H 2.458141 4.305578 2.494958 0.000000 10 C 3.959100 3.495678 2.187468 3.469986 0.000000 11 C 5.295830 4.648441 2.642397 4.572483 1.342966 12 H 5.995539 4.915526 3.724238 5.562424 2.144824 13 C 4.573215 2.643802 4.649482 5.297743 2.485330 14 H 4.767570 2.448899 5.604422 5.929348 3.485465 15 H 5.558290 3.724109 4.908232 5.989959 2.768044 16 H 5.930391 5.605721 2.449204 4.769440 2.138722 17 S 6.876530 5.795613 5.549265 6.813222 4.287877 18 O 7.349824 6.206704 5.355805 7.041439 4.088541 19 O 7.021261 6.311913 5.852774 6.871014 4.979711 11 12 13 14 15 11 C 0.000000 12 H 1.082199 0.000000 13 C 2.944030 2.710821 0.000000 14 H 4.022242 3.729944 1.079347 0.000000 15 H 2.705637 2.105958 1.080459 1.800699 0.000000 16 H 1.080531 1.797914 4.023194 5.101857 3.724560 17 S 3.862125 3.558932 4.408154 4.998481 4.183221 18 O 3.261138 2.727761 4.307190 5.043923 3.776895 19 O 4.735684 4.680991 5.425693 5.983572 5.384064 16 17 18 19 16 H 0.000000 17 S 4.245107 0.000000 18 O 3.513827 1.407080 0.000000 19 O 4.977389 1.405744 2.626949 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.065698 0.627154 -1.055515 2 6 0 -2.369399 -0.511719 -1.234653 3 6 0 -1.411304 -1.008250 -0.231543 4 6 0 -1.987771 1.067063 1.086051 5 6 0 -2.887900 1.426874 0.151145 6 1 0 -3.779717 0.989056 -1.793742 7 1 0 -2.492906 -1.120631 -2.129940 8 1 0 -1.840791 1.654464 1.992617 9 1 0 -3.508054 2.315166 0.258108 10 6 0 -1.142937 -0.130959 0.938918 11 6 0 -0.171591 -0.387502 1.830113 12 1 0 0.488585 -1.243316 1.776215 13 6 0 -0.827112 -2.208146 -0.388640 14 1 0 -1.019773 -2.857208 -1.229228 15 1 0 -0.134940 -2.634327 0.323160 16 1 0 0.037035 0.241891 2.683275 17 16 0 2.907978 0.132386 -0.441886 18 8 0 2.928782 -0.482963 0.823337 19 8 0 3.184365 1.394168 -0.996531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4984664 0.4442248 0.4338157 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.5147032463 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999213 -0.039540 0.000336 -0.003068 Ang= -4.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139252754668E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075243 -0.000040576 0.000048402 2 6 0.000035156 -0.000057985 -0.000104174 3 6 0.000616247 -0.000237347 0.000186440 4 6 0.000084466 -0.000020490 -0.000132858 5 6 -0.000008474 -0.000015452 0.000040374 6 1 0.000015669 0.000028781 -0.000008710 7 1 -0.000062690 0.000049745 0.000085977 8 1 -0.000013859 -0.000007614 0.000014042 9 1 0.000017443 -0.000012337 -0.000023003 10 6 0.000031660 -0.000001792 -0.000003583 11 6 -0.000486243 0.000493789 0.000330002 12 1 0.000466601 -0.000156539 -0.000540938 13 6 -0.000842246 0.000332822 0.000380014 14 1 0.000210188 -0.000015042 -0.000274756 15 1 0.000163696 -0.000167077 -0.000254795 16 1 0.000001656 -0.000126405 0.000022767 17 16 -0.000155224 0.000409125 -0.000297008 18 8 -0.000115501 -0.000557338 0.000138843 19 8 0.000116696 0.000101732 0.000392964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842246 RMS 0.000254310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656879 RMS 0.000165595 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.84D-05 DEPred=-4.40D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.4270D+00 3.2124D-01 Trust test= 1.10D+00 RLast= 1.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00033 0.00117 0.00997 0.01446 0.01505 Eigenvalues --- 0.01628 0.01840 0.01889 0.02009 0.02092 Eigenvalues --- 0.02190 0.02418 0.02590 0.02818 0.03380 Eigenvalues --- 0.04900 0.05154 0.14896 0.15971 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16021 Eigenvalues --- 0.17492 0.21977 0.22376 0.22749 0.24384 Eigenvalues --- 0.24992 0.25008 0.26075 0.33564 0.34151 Eigenvalues --- 0.34787 0.34835 0.34890 0.34976 0.35087 Eigenvalues --- 0.35903 0.35983 0.36084 0.36601 0.38145 Eigenvalues --- 0.53094 0.54804 0.56229 0.57076 1.16870 Eigenvalues --- 1.17837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.80279920D-05. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.16071244 RMS(Int)= 0.08216581 Iteration 2 RMS(Cart)= 0.13972160 RMS(Int)= 0.04931819 Iteration 3 RMS(Cart)= 0.05240984 RMS(Int)= 0.02524352 Iteration 4 RMS(Cart)= 0.08672201 RMS(Int)= 0.00637205 Iteration 5 RMS(Cart)= 0.01665586 RMS(Int)= 0.00022489 Iteration 6 RMS(Cart)= 0.00031115 RMS(Int)= 0.00015920 Iteration 7 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54514 0.00001 0.00000 0.00000 0.00004 2.54518 R2 2.75615 0.00002 0.00000 -0.00035 -0.00020 2.75595 R3 2.05779 -0.00003 0.00000 -0.00024 -0.00024 2.05754 R4 2.78420 0.00004 0.00000 -0.00038 -0.00050 2.78370 R5 2.05934 -0.00001 0.00000 0.00102 0.00102 2.06036 R6 2.81032 0.00011 0.00000 0.00016 0.00001 2.81033 R7 2.53935 -0.00045 0.00000 -0.00045 -0.00045 2.53890 R8 2.54500 0.00004 0.00000 -0.00001 0.00012 2.54511 R9 2.06015 -0.00001 0.00000 0.00028 0.00028 2.06043 R10 2.78416 0.00000 0.00000 -0.00062 -0.00064 2.78351 R11 2.05719 0.00000 0.00000 0.00076 0.00076 2.05796 R12 2.53784 0.00001 0.00000 0.00115 0.00115 2.53899 R13 2.04506 0.00009 0.00000 0.00253 0.00253 2.04759 R14 2.04191 -0.00012 0.00000 -0.00334 -0.00334 2.03856 R15 5.15472 -0.00025 0.00000 -0.19240 -0.19240 4.96232 R16 2.03967 -0.00011 0.00000 0.00047 0.00047 2.04014 R17 2.04177 -0.00008 0.00000 0.00354 0.00354 2.04531 R18 2.65900 -0.00048 0.00000 -0.00109 -0.00109 2.65791 R19 2.65647 -0.00041 0.00000 -0.00084 -0.00084 2.65563 A1 2.10677 -0.00001 0.00000 -0.00028 -0.00054 2.10623 A2 2.12922 0.00002 0.00000 0.00045 0.00057 2.12979 A3 2.04720 -0.00001 0.00000 -0.00018 -0.00006 2.04714 A4 2.13012 0.00000 0.00000 0.00207 0.00156 2.13167 A5 2.12135 0.00001 0.00000 -0.00083 -0.00058 2.12078 A6 2.03168 -0.00001 0.00000 -0.00122 -0.00096 2.03071 A7 2.04249 -0.00001 0.00000 0.00240 0.00169 2.04418 A8 2.09907 0.00001 0.00000 -0.00190 -0.00154 2.09753 A9 2.14160 0.00000 0.00000 -0.00048 -0.00013 2.14148 A10 2.12166 0.00001 0.00000 -0.00049 -0.00033 2.12133 A11 2.13079 -0.00003 0.00000 0.00033 0.00001 2.13080 A12 2.03071 0.00002 0.00000 0.00017 0.00033 2.03104 A13 2.10518 0.00004 0.00000 0.00132 0.00116 2.10634 A14 2.04796 -0.00002 0.00000 -0.00061 -0.00054 2.04742 A15 2.13004 -0.00002 0.00000 -0.00070 -0.00063 2.12941 A16 2.04295 0.00001 0.00000 0.00288 0.00226 2.04521 A17 2.14137 -0.00014 0.00000 -0.00290 -0.00259 2.13878 A18 2.09880 0.00013 0.00000 -0.00001 0.00030 2.09910 A19 2.16427 -0.00045 0.00000 -0.01613 -0.01613 2.14814 A20 2.15597 0.00020 0.00000 0.00690 0.00689 2.16286 A21 1.96295 0.00026 0.00000 0.00923 0.00922 1.97217 A22 1.92057 0.00066 0.00000 0.01102 0.01102 1.93159 A23 2.15365 0.00002 0.00000 0.00209 0.00209 2.15574 A24 2.15760 0.00000 0.00000 -0.00020 -0.00020 2.15740 A25 1.97166 0.00000 0.00000 -0.00181 -0.00181 1.96985 A26 2.41044 0.00000 0.00000 -0.00187 -0.00187 2.40857 A27 2.00731 0.00025 0.00000 -0.00904 -0.00904 1.99827 D1 0.00725 0.00002 0.00000 -0.01604 -0.01605 -0.00879 D2 3.13954 -0.00003 0.00000 -0.01383 -0.01383 3.12571 D3 -3.13255 0.00000 0.00000 -0.00968 -0.00969 3.14095 D4 -0.00026 -0.00005 0.00000 -0.00747 -0.00747 -0.00774 D5 0.04311 -0.00004 0.00000 -0.02817 -0.02818 0.01494 D6 -3.09873 -0.00003 0.00000 -0.02231 -0.02231 -3.12104 D7 -3.10019 -0.00002 0.00000 -0.03424 -0.03424 -3.13443 D8 0.04116 -0.00001 0.00000 -0.02838 -0.02837 0.01278 D9 -0.09948 0.00004 0.00000 0.06716 0.06716 -0.03232 D10 3.03506 0.00001 0.00000 0.07122 0.07122 3.10628 D11 3.05096 0.00008 0.00000 0.06506 0.06505 3.11601 D12 -0.09768 0.00005 0.00000 0.06911 0.06911 -0.02857 D13 0.13976 -0.00006 0.00000 -0.07441 -0.07441 0.06535 D14 -2.99012 -0.00005 0.00000 -0.07124 -0.07123 -3.06135 D15 -2.99459 -0.00004 0.00000 -0.07857 -0.07858 -3.07317 D16 0.15871 -0.00002 0.00000 -0.07539 -0.07539 0.08331 D17 -0.00159 0.00029 0.00000 -0.00928 -0.00927 -0.01086 D18 -3.11650 -0.00027 0.00000 -0.01353 -0.01353 -3.13002 D19 3.13254 0.00027 0.00000 -0.00497 -0.00497 3.12757 D20 0.01763 -0.00030 0.00000 -0.00922 -0.00923 0.00840 D21 3.13938 0.00003 0.00000 0.01807 0.01809 -3.12572 D22 -0.00196 0.00002 0.00000 0.01193 0.01194 0.00998 D23 0.00554 0.00000 0.00000 0.01699 0.01700 0.02254 D24 -3.13579 -0.00001 0.00000 0.01085 0.01085 -3.12494 D25 -0.09784 0.00005 0.00000 0.03516 0.03519 -0.06265 D26 3.03235 0.00003 0.00000 0.03205 0.03206 3.06441 D27 3.05113 0.00002 0.00000 0.03414 0.03416 3.08529 D28 -0.10187 0.00000 0.00000 0.03103 0.03103 -0.07084 D29 -0.00284 0.00014 0.00000 0.02940 0.02939 0.02655 D30 3.13827 -0.00002 0.00000 0.02428 0.02427 -3.12065 D31 -3.13237 0.00016 0.00000 0.03265 0.03266 -3.09971 D32 0.00874 -0.00001 0.00000 0.02753 0.02754 0.03628 D33 1.79128 -0.00012 0.00000 -0.49284 -0.49284 1.29844 D34 -1.34987 0.00003 0.00000 -0.48823 -0.48823 -1.83810 D35 -1.00701 0.00049 0.00000 0.81795 0.81795 -0.18906 D36 1.99523 0.00019 0.00000 0.01355 0.01355 2.00878 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 1.358736 0.001800 NO RMS Displacement 0.291728 0.001200 NO Predicted change in Energy=-2.784577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728535 -1.226784 -0.102715 2 6 0 -1.729515 -1.383553 0.786885 3 6 0 -0.812846 -0.285003 1.137378 4 6 0 -2.149086 1.109626 -0.491161 5 6 0 -2.949933 0.059168 -0.754016 6 1 0 -3.404718 -2.040171 -0.360927 7 1 0 -1.560837 -2.334609 1.292636 8 1 0 -2.310681 2.081186 -0.958904 9 1 0 -3.785292 0.129921 -1.449100 10 6 0 -1.006344 1.010355 0.432922 11 6 0 -0.178623 2.055238 0.601119 12 1 0 0.696237 2.019903 1.239416 13 6 0 0.145247 -0.473248 2.060251 14 1 0 0.289512 -1.403651 2.588513 15 1 0 0.840949 0.296927 2.367289 16 1 0 -0.308309 3.010146 0.116291 17 16 0 2.213940 -0.095704 -1.031496 18 8 0 2.611677 0.622800 0.110350 19 8 0 2.488294 -0.101649 -2.409742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346850 0.000000 3 C 2.468733 1.473071 0.000000 4 C 2.438332 2.832911 2.526394 0.000000 5 C 1.458383 2.438286 2.874537 1.346815 0.000000 6 H 1.088804 2.134227 3.470350 3.393346 2.183706 7 H 2.130211 1.090295 2.187345 3.923102 3.442171 8 H 3.442430 3.923002 3.498107 1.090332 2.130535 9 H 2.184064 3.393590 3.962002 2.134160 1.089024 10 C 2.873611 2.525681 1.487163 1.472971 2.468018 11 C 4.215341 3.776911 2.483252 2.443355 3.674349 12 H 4.906257 4.203876 2.756871 3.452443 4.594867 13 C 3.674896 2.442304 1.343530 3.778778 4.217072 14 H 4.047542 2.706056 2.138308 4.663445 4.879174 15 H 4.600416 3.453835 2.141580 4.215629 4.916285 16 H 4.884366 4.666274 3.486429 2.714670 4.055106 17 S 5.154613 4.529448 3.728442 4.558594 5.173641 18 O 5.655460 4.830021 3.688666 4.823244 5.656529 19 O 5.814087 5.445330 4.849041 5.162696 5.686968 6 7 8 9 10 6 H 0.000000 7 H 2.494166 0.000000 8 H 4.305819 5.013077 0.000000 9 H 2.457286 4.305720 2.494435 0.000000 10 C 3.960821 3.497907 2.187499 3.469830 0.000000 11 C 5.301471 4.653973 2.641972 4.573653 1.343574 12 H 5.988583 4.904996 3.725308 5.557360 2.137382 13 C 4.573795 2.639056 4.655320 5.303630 2.485043 14 H 4.769873 2.443311 5.611529 5.937861 3.486150 15 H 5.561553 3.721348 4.917307 5.999568 2.768257 16 H 5.943163 5.614180 2.455301 4.778656 2.141652 17 S 5.983305 4.966208 5.021584 6.017980 3.706496 18 O 6.596251 5.249185 5.244025 6.602729 3.652989 19 O 6.533231 5.923612 5.468076 6.350932 4.640020 11 12 13 14 15 11 C 0.000000 12 H 1.083536 0.000000 13 C 2.937209 2.682008 0.000000 14 H 4.016565 3.702190 1.079594 0.000000 15 H 2.692683 2.064386 1.082332 1.801385 0.000000 16 H 1.078762 1.803081 4.014814 5.094201 3.708011 17 S 3.607816 3.454889 3.739108 4.303326 3.686598 18 O 3.174667 2.625947 3.329671 3.954775 2.887117 19 O 4.563977 4.585717 5.060513 5.613591 5.068790 16 17 18 19 16 H 0.000000 17 S 4.162387 0.000000 18 O 3.771708 1.406505 0.000000 19 O 4.887238 1.405300 2.625055 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 -2.729878 0.657718 -1.111161 2 6 0 -1.995561 -0.452473 -1.316734 3 6 0 -1.099624 -1.001625 -0.284422 4 6 0 -1.871294 0.925712 1.155219 5 6 0 -2.672526 1.362140 0.164529 6 1 0 -3.391114 1.062438 -1.875663 7 1 0 -2.039075 -0.997983 -2.259744 8 1 0 -1.828413 1.432943 2.119430 9 1 0 -3.303713 2.242302 0.278063 10 6 0 -1.001542 -0.252413 0.996482 11 6 0 -0.151760 -0.603794 1.976070 12 1 0 0.534522 -1.438120 1.892589 13 6 0 -0.415701 -2.134455 -0.516842 14 1 0 -0.486479 -2.695477 -1.436499 15 1 0 0.248706 -2.591927 0.204772 16 1 0 -0.075349 -0.088096 2.920498 17 16 0 2.369239 0.358613 -0.418648 18 8 0 2.537786 -0.835386 0.305377 19 8 0 2.969764 1.626792 -0.495866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4511092 0.5609690 0.5358890 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5389330785 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997938 -0.061382 0.007187 -0.017319 Ang= -7.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138527292182E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059701 0.000097169 0.000049422 2 6 -0.000022655 -0.000216734 -0.000112963 3 6 0.000120083 -0.000281303 -0.000119249 4 6 -0.000195692 0.000016237 0.000161061 5 6 -0.000239674 0.000031097 0.000038526 6 1 -0.000005149 -0.000000413 0.000017062 7 1 -0.000004497 0.000105219 -0.000182686 8 1 0.000085044 -0.000131464 -0.000059897 9 1 0.000009550 0.000021325 0.000152095 10 6 -0.000038325 0.000493058 -0.000293405 11 6 -0.000339102 -0.000560409 0.000372072 12 1 0.000375544 0.000598400 0.000189512 13 6 -0.001499137 0.000097341 0.001444243 14 1 0.000314963 -0.000038412 -0.000428950 15 1 0.000625800 -0.000120046 -0.000705734 16 1 -0.000068463 -0.000126020 -0.000371895 17 16 0.000367036 -0.000879495 -0.000494810 18 8 0.000527558 0.000689033 0.000770047 19 8 0.000046814 0.000205417 -0.000424450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499137 RMS 0.000424091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003798578 RMS 0.000711574 Search for a local minimum. Step number 7 out of a maximum of 92 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 6 7 DE= 7.25D-05 DEPred=-2.78D-04 R=-2.61D-01 Trust test=-2.61D-01 RLast= 1.11D+00 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 0 0 Eigenvalues --- 0.00028 0.00379 0.00987 0.01490 0.01515 Eigenvalues --- 0.01626 0.01836 0.01887 0.02009 0.02093 Eigenvalues --- 0.02190 0.02421 0.02608 0.02835 0.03356 Eigenvalues --- 0.04868 0.05174 0.15013 0.15981 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16018 Eigenvalues --- 0.17755 0.21980 0.22421 0.23075 0.24440 Eigenvalues --- 0.25000 0.25011 0.26630 0.33589 0.34161 Eigenvalues --- 0.34787 0.34835 0.34890 0.34977 0.35108 Eigenvalues --- 0.35904 0.35992 0.36096 0.36608 0.38393 Eigenvalues --- 0.53105 0.54809 0.56203 0.57117 1.16989 Eigenvalues --- 1.17841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.67221894D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.50647 0.00985 0.00153 0.48216 0.00000 Iteration 1 RMS(Cart)= 0.28696921 RMS(Int)= 0.11694997 Iteration 2 RMS(Cart)= 0.24299875 RMS(Int)= 0.09118819 Iteration 3 RMS(Cart)= 0.08084126 RMS(Int)= 0.06788181 Iteration 4 RMS(Cart)= 0.08233130 RMS(Int)= 0.04589986 Iteration 5 RMS(Cart)= 0.08197219 RMS(Int)= 0.02407626 Iteration 6 RMS(Cart)= 0.08127610 RMS(Int)= 0.00520181 Iteration 7 RMS(Cart)= 0.00904847 RMS(Int)= 0.00012129 Iteration 8 RMS(Cart)= 0.00011755 RMS(Int)= 0.00011272 Iteration 9 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011272 Iteration 1 RMS(Cart)= 0.27768781 RMS(Int)= 0.09937827 Iteration 2 RMS(Cart)= 0.24056613 RMS(Int)= 0.07330747 Iteration 3 RMS(Cart)= 0.08133985 RMS(Int)= 0.04986542 Iteration 4 RMS(Cart)= 0.08271788 RMS(Int)= 0.02799398 Iteration 5 RMS(Cart)= 0.08234450 RMS(Int)= 0.00742346 Iteration 6 RMS(Cart)= 0.02136820 RMS(Int)= 0.00034111 Iteration 7 RMS(Cart)= 0.00058854 RMS(Int)= 0.00007264 Iteration 8 RMS(Cart)= 0.00000038 RMS(Int)= 0.00007264 ITry= 2 IFail=0 DXMaxC= 3.32D+00 DCOld= 3.67D+00 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.26913679 RMS(Int)= 0.08206280 Iteration 2 RMS(Cart)= 0.23789306 RMS(Int)= 0.05555069 Iteration 3 RMS(Cart)= 0.08184001 RMS(Int)= 0.03191505 Iteration 4 RMS(Cart)= 0.08310448 RMS(Int)= 0.01070461 Iteration 5 RMS(Cart)= 0.03613059 RMS(Int)= 0.00095630 Iteration 6 RMS(Cart)= 0.00150804 RMS(Int)= 0.00005890 Iteration 7 RMS(Cart)= 0.00000243 RMS(Int)= 0.00005889 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005889 ITry= 3 IFail=0 DXMaxC= 2.95D+00 DCOld= 3.32D+00 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54518 -0.00011 -0.00007 -0.00026 -0.00025 2.54493 R2 2.75595 -0.00023 0.00000 -0.00017 -0.00013 2.75581 R3 2.05754 0.00000 0.00013 -0.00112 -0.00077 2.05677 R4 2.78370 0.00022 0.00061 0.00026 0.00085 2.78455 R5 2.06036 -0.00018 -0.00081 0.00041 -0.00048 2.05988 R6 2.81033 0.00045 0.00065 0.00088 0.00136 2.81169 R7 2.53890 -0.00018 -0.00002 -0.00283 -0.00228 2.53662 R8 2.54511 -0.00005 -0.00005 -0.00001 -0.00009 2.54502 R9 2.06043 -0.00010 -0.00025 0.00015 -0.00013 2.06030 R10 2.78351 0.00019 0.00050 -0.00003 0.00044 2.78395 R11 2.05796 -0.00010 -0.00053 0.00092 0.00021 2.05817 R12 2.53899 0.00051 -0.00047 0.00073 0.00011 2.53910 R13 2.04759 0.00107 -0.00077 0.00359 0.00209 2.04968 R14 2.03856 0.00006 0.00191 -0.00447 -0.00166 2.03690 R15 4.96232 0.00074 0.11745 -0.19295 -0.03691 4.92541 R16 2.04014 -0.00013 -0.00051 0.00010 -0.00044 2.03970 R17 2.04531 0.00012 -0.00241 0.00486 0.00148 2.04679 R18 2.65791 0.00097 0.00052 -0.00421 -0.00285 2.65506 R19 2.65563 0.00042 0.00036 -0.00365 -0.00256 2.65307 A1 2.10623 -0.00004 0.00027 -0.00221 -0.00139 2.10484 A2 2.12979 0.00001 -0.00026 0.00229 0.00154 2.13133 A3 2.04714 0.00003 -0.00001 -0.00013 -0.00015 2.04699 A4 2.13167 0.00014 -0.00086 0.00270 0.00143 2.13310 A5 2.12078 -0.00012 0.00019 -0.00043 -0.00022 2.12056 A6 2.03071 -0.00002 0.00065 -0.00226 -0.00122 2.02950 A7 2.04418 0.00001 -0.00116 0.00173 0.00031 2.04449 A8 2.09753 -0.00022 0.00089 -0.00216 -0.00089 2.09664 A9 2.14148 0.00021 0.00024 0.00042 0.00053 2.14201 A10 2.12133 -0.00019 0.00008 -0.00097 -0.00071 2.12062 A11 2.13080 0.00037 0.00027 0.00117 0.00118 2.13197 A12 2.03104 -0.00017 -0.00035 -0.00013 -0.00047 2.03057 A13 2.10634 -0.00003 -0.00065 0.00191 0.00089 2.10724 A14 2.04742 0.00001 0.00027 -0.00099 -0.00053 2.04689 A15 2.12941 0.00002 0.00039 -0.00098 -0.00042 2.12900 A16 2.04521 -0.00045 -0.00162 0.00112 -0.00072 2.04450 A17 2.13878 0.00136 0.00212 -0.00049 0.00170 2.14048 A18 2.09910 -0.00091 -0.00046 -0.00053 -0.00090 2.09820 A19 2.14814 0.00236 0.01125 -0.01479 -0.00064 2.14750 A20 2.16286 -0.00145 -0.00519 0.00914 0.00206 2.16493 A21 1.97217 -0.00091 -0.00608 0.00574 -0.00155 1.97062 A22 1.93159 0.00380 -0.00279 0.08008 0.06127 1.99286 A23 2.15574 0.00009 -0.00110 0.00577 0.00326 2.15900 A24 2.15740 -0.00014 0.00017 -0.00049 -0.00049 2.15692 A25 1.96985 0.00007 0.00102 -0.00450 -0.00284 1.96701 A26 2.40857 -0.00035 0.00077 -0.00397 -0.00241 2.40617 A27 1.99827 0.00176 0.00772 0.02942 0.03125 2.02953 D1 -0.00879 0.00008 0.01199 -0.01945 -0.00356 -0.01235 D2 3.12571 0.00002 0.01007 -0.01719 -0.00365 3.12206 D3 3.14095 0.00008 0.00534 -0.01163 -0.00397 3.13697 D4 -0.00774 0.00003 0.00342 -0.00937 -0.00407 -0.01180 D5 0.01494 0.00004 0.01564 -0.04194 -0.01793 -0.00299 D6 -3.12104 0.00006 0.01307 -0.03060 -0.01142 -3.13246 D7 -3.13443 0.00003 0.02198 -0.04939 -0.01753 3.13123 D8 0.01278 0.00005 0.01942 -0.03805 -0.01102 0.00177 D9 -0.03232 -0.00013 -0.04086 0.10444 0.04272 0.01040 D10 3.10628 -0.00011 -0.04466 0.09999 0.03537 -3.14154 D11 3.11601 -0.00008 -0.03903 0.10227 0.04280 -3.12437 D12 -0.02857 -0.00006 -0.04283 0.09783 0.03545 0.00688 D13 0.06535 0.00005 0.04243 -0.12773 -0.05973 0.00562 D14 -3.06135 -0.00035 0.03852 -0.13556 -0.06992 -3.13127 D15 -3.07317 0.00003 0.04633 -0.12317 -0.05217 -3.12533 D16 0.08331 -0.00037 0.04242 -0.13099 -0.06236 0.02096 D17 -0.01086 0.00043 0.01290 0.00341 0.01562 0.00476 D18 -3.13002 -0.00081 0.00106 -0.04290 -0.03326 3.11990 D19 3.12757 0.00045 0.00887 -0.00129 0.00784 3.13541 D20 0.00840 -0.00079 -0.00297 -0.04759 -0.04104 -0.03264 D21 -3.12572 0.00003 -0.00891 0.02448 0.01067 -3.11506 D22 0.00998 0.00001 -0.00622 0.01259 0.00385 0.01383 D23 0.02254 -0.00009 -0.01187 0.01158 -0.00262 0.01992 D24 -3.12494 -0.00011 -0.00918 -0.00030 -0.00944 -3.13438 D25 -0.06265 0.00004 -0.01776 0.07452 0.04186 -0.02079 D26 3.06441 0.00046 -0.01393 0.08216 0.05182 3.11622 D27 3.08529 -0.00007 -0.02058 0.06226 0.02922 3.11450 D28 -0.07084 0.00035 -0.01675 0.06990 0.03917 -0.03167 D29 0.02655 -0.00051 -0.02490 0.00860 -0.01802 0.00853 D30 -3.12065 0.00043 -0.01646 0.02908 0.00681 -3.11383 D31 -3.09971 -0.00093 -0.02892 0.00052 -0.02852 -3.12823 D32 0.03628 0.00001 -0.02049 0.02100 -0.00368 0.03260 D33 1.29844 0.00187 0.32239 0.03800 0.35277 1.65121 D34 -1.83810 0.00103 0.31478 0.01952 0.33042 -1.50769 D35 -0.18906 0.00053 -0.45471 1.62966 0.84902 0.65996 D36 2.00878 -0.00029 -0.00616 0.05437 0.03734 2.04612 Item Value Threshold Converged? Maximum Force 0.003799 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 2.945917 0.001800 NO RMS Displacement 0.669422 0.001200 NO Predicted change in Energy=-9.117490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167474 -1.160361 0.259567 2 6 0 -2.152841 -1.349584 1.124650 3 6 0 -1.018580 -0.414032 1.221912 4 6 0 -2.196388 0.915220 -0.575262 5 6 0 -3.188290 0.005166 -0.616670 6 1 0 -4.002393 -1.854715 0.186151 7 1 0 -2.131399 -2.205863 1.798828 8 1 0 -2.211526 1.803565 -1.207155 9 1 0 -4.038909 0.109175 -1.288862 10 6 0 -1.039707 0.773744 0.326070 11 6 0 -0.057407 1.690428 0.314656 12 1 0 0.819762 1.625241 0.949305 13 6 0 -0.029193 -0.643600 2.099548 14 1 0 -0.000729 -1.496566 2.760351 15 1 0 0.839041 -0.004579 2.204228 16 1 0 -0.061323 2.571308 -0.306527 17 16 0 3.074770 0.785989 -1.544918 18 8 0 2.876517 0.495140 -0.184727 19 8 0 4.047206 1.405222 -2.346156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346720 0.000000 3 C 2.469992 1.473521 0.000000 4 C 2.438849 2.832125 2.526653 0.000000 5 C 1.458313 2.437149 2.874674 1.346767 0.000000 6 H 1.088396 2.134662 3.471528 3.393220 2.183219 7 H 2.129754 1.090042 2.186745 3.921949 3.440974 8 H 3.442378 3.922130 3.498746 1.090264 2.130018 9 H 2.183747 3.392679 3.962338 2.133968 1.089134 10 C 2.876209 2.526918 1.487882 1.473202 2.468983 11 C 4.219307 3.780027 2.485100 2.442978 3.675582 12 H 4.912573 4.209120 2.759067 3.453345 4.597977 13 C 3.674422 2.441049 1.342323 3.779055 4.216471 14 H 4.049103 2.707159 2.138854 4.665184 4.880575 15 H 4.601055 3.453387 2.140877 4.217276 4.917006 16 H 4.888148 4.668630 3.487797 2.715391 4.056993 17 S 6.783072 6.246213 5.084380 5.361160 6.379439 18 O 6.282350 5.514700 4.239931 5.105228 6.099880 19 O 8.088487 7.620763 6.457785 6.508351 7.569919 6 7 8 9 10 6 H 0.000000 7 H 2.494925 0.000000 8 H 4.304825 5.011773 0.000000 9 H 2.456392 4.304861 2.493383 0.000000 10 C 3.963065 3.498409 2.187343 3.470572 0.000000 11 C 5.305419 4.656747 2.639875 4.574275 1.343635 12 H 5.995471 4.910031 3.724356 5.560084 2.138012 13 C 4.573205 2.636355 4.656766 5.303377 2.485000 14 H 4.771592 2.442823 5.614231 5.939817 3.487049 15 H 5.561935 3.719343 4.920658 6.000751 2.768205 16 H 5.946801 5.615968 2.454371 4.779987 2.142114 17 S 7.749591 6.872846 5.393929 7.150390 4.519920 18 O 7.278653 6.025706 5.352151 7.013644 3.959211 19 O 9.046315 8.270187 6.373989 8.257292 5.780679 11 12 13 14 15 11 C 0.000000 12 H 1.084644 0.000000 13 C 2.938421 2.681683 0.000000 14 H 4.017657 3.701186 1.079362 0.000000 15 H 2.692053 2.057066 1.083114 1.800142 0.000000 16 H 1.077883 1.802350 4.015702 5.094803 3.708064 17 S 3.753207 3.465625 4.996043 5.762300 4.436167 18 O 3.207181 2.606415 3.867531 4.573721 3.179330 19 O 4.899910 4.617886 6.370164 7.133202 5.743332 16 17 18 19 16 H 0.000000 17 S 3.815239 0.000000 18 O 3.599473 1.404997 0.000000 19 O 4.732848 1.403945 2.621170 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.570265 0.306498 -0.880293 2 6 0 -2.954057 -0.870055 -0.657438 3 6 0 -1.719508 -0.971527 0.140594 4 6 0 -1.922154 1.529445 0.437325 5 6 0 -3.037309 1.541861 -0.317696 6 1 0 -4.479789 0.380098 -1.473551 7 1 0 -3.349502 -1.804508 -1.055699 8 1 0 -1.526561 2.441823 0.884255 9 1 0 -3.583544 2.461074 -0.524792 10 6 0 -1.175396 0.289698 0.712472 11 6 0 -0.050913 0.326471 1.447006 12 1 0 0.540738 -0.555512 1.667247 13 6 0 -1.140039 -2.166411 0.336302 14 1 0 -1.524043 -3.091367 -0.066215 15 1 0 -0.222857 -2.302973 0.896001 16 1 0 0.349860 1.222509 1.892349 17 16 0 3.196846 0.192751 -0.429358 18 8 0 2.518589 -0.953820 0.017138 19 8 0 4.489413 0.734939 -0.349576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9175544 0.3744271 0.3430692 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 310.8332006367 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978242 0.199347 -0.009700 0.056647 Ang= 23.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133802596166E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132603 0.000158839 -0.000324488 2 6 -0.000237922 0.000170192 0.000338808 3 6 -0.001423684 0.000760013 -0.000466080 4 6 -0.000232936 0.000456550 0.000140514 5 6 -0.000499626 0.000233844 0.000147091 6 1 0.000057595 -0.000056799 0.000079375 7 1 0.000177693 -0.000290449 -0.000279305 8 1 0.000189648 -0.000490479 -0.000154334 9 1 0.000188209 -0.000060671 0.000104897 10 6 0.000526721 -0.000056023 -0.000592958 11 6 -0.000143768 0.000479601 0.001907703 12 1 -0.000026496 -0.000229265 -0.000818077 13 6 0.002152055 -0.000664714 -0.000020897 14 1 -0.000329819 0.000006012 0.000036420 15 1 -0.000445037 0.000176715 0.000010612 16 1 -0.000362608 -0.000588139 -0.000492069 17 16 -0.000396914 -0.000962485 -0.000164590 18 8 -0.000251025 0.000151296 0.001810739 19 8 0.000925310 0.000805962 -0.001263361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152055 RMS 0.000639226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002674237 RMS 0.000539098 Search for a local minimum. Step number 8 out of a maximum of 92 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 7 8 DE= 4.72D-04 DEPred=-9.12D-04 R=-5.18D-01 Trust test=-5.18D-01 RLast= 9.98D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00045 0.00413 0.00997 0.01457 0.01505 Eigenvalues --- 0.01628 0.01854 0.01890 0.02012 0.02093 Eigenvalues --- 0.02189 0.02419 0.02604 0.02842 0.03478 Eigenvalues --- 0.04829 0.05131 0.14817 0.15976 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16044 Eigenvalues --- 0.17489 0.21968 0.22353 0.22605 0.24451 Eigenvalues --- 0.24999 0.25010 0.26153 0.33587 0.34163 Eigenvalues --- 0.34789 0.34835 0.34890 0.34977 0.35113 Eigenvalues --- 0.35905 0.35995 0.36091 0.36607 0.38055 Eigenvalues --- 0.53106 0.54811 0.56252 0.57093 1.16881 Eigenvalues --- 1.17875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.67961619D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.26904 0.38937 0.00645 0.00515 0.33000 Iteration 1 RMS(Cart)= 0.12084955 RMS(Int)= 0.09470701 Iteration 2 RMS(Cart)= 0.08089563 RMS(Int)= 0.07274684 Iteration 3 RMS(Cart)= 0.08319144 RMS(Int)= 0.05078520 Iteration 4 RMS(Cart)= 0.08308064 RMS(Int)= 0.02891410 Iteration 5 RMS(Cart)= 0.08264721 RMS(Int)= 0.00820813 Iteration 6 RMS(Cart)= 0.02489588 RMS(Int)= 0.00046815 Iteration 7 RMS(Cart)= 0.00079435 RMS(Int)= 0.00007245 Iteration 8 RMS(Cart)= 0.00000081 RMS(Int)= 0.00007245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54493 0.00003 0.00013 -0.00001 0.00009 2.54502 R2 2.75581 -0.00011 0.00010 -0.00003 -0.00001 2.75580 R3 2.05677 -0.00001 0.00065 -0.00017 0.00048 2.05725 R4 2.78455 0.00003 -0.00020 0.00016 0.00000 2.78455 R5 2.05988 0.00006 -0.00021 -0.00019 -0.00040 2.05948 R6 2.81169 -0.00047 -0.00055 -0.00074 -0.00121 2.81048 R7 2.53662 0.00111 0.00166 0.00008 0.00173 2.53836 R8 2.54502 -0.00001 0.00003 -0.00006 -0.00007 2.54495 R9 2.06030 -0.00031 -0.00008 -0.00047 -0.00055 2.05975 R10 2.78395 0.00014 0.00002 0.00044 0.00050 2.78445 R11 2.05817 -0.00022 -0.00052 -0.00042 -0.00094 2.05723 R12 2.53910 -0.00043 -0.00041 -0.00094 -0.00135 2.53775 R13 2.04968 -0.00004 -0.00207 -0.00087 -0.00294 2.04674 R14 2.03690 -0.00020 0.00254 0.00031 0.00285 2.03975 R15 4.92541 0.00005 0.10818 0.04502 0.15319 5.07860 R16 2.03970 0.00001 -0.00003 -0.00025 -0.00029 2.03941 R17 2.04679 -0.00025 -0.00274 -0.00090 -0.00365 2.04314 R18 2.65506 0.00142 0.00244 0.00014 0.00258 2.65764 R19 2.65307 0.00172 0.00212 0.00024 0.00236 2.65543 A1 2.10484 0.00008 0.00121 0.00010 0.00137 2.10621 A2 2.13133 -0.00016 -0.00130 -0.00027 -0.00161 2.12972 A3 2.04699 0.00008 0.00010 0.00019 0.00026 2.04725 A4 2.13310 -0.00008 -0.00164 -0.00006 -0.00151 2.13159 A5 2.12056 0.00000 0.00029 0.00018 0.00038 2.12094 A6 2.02950 0.00008 0.00134 -0.00010 0.00115 2.03065 A7 2.04449 0.00007 -0.00103 0.00028 -0.00044 2.04405 A8 2.09664 0.00023 0.00126 0.00052 0.00162 2.09826 A9 2.14201 -0.00030 -0.00022 -0.00075 -0.00113 2.14088 A10 2.12062 -0.00006 0.00057 -0.00028 0.00022 2.12084 A11 2.13197 0.00004 -0.00067 0.00034 -0.00016 2.13181 A12 2.03057 0.00002 0.00010 -0.00006 -0.00004 2.03053 A13 2.10724 -0.00012 -0.00111 -0.00023 -0.00130 2.10594 A14 2.04689 0.00005 0.00058 0.00010 0.00064 2.04753 A15 2.12900 0.00008 0.00057 0.00019 0.00072 2.12972 A16 2.04450 0.00001 -0.00060 -0.00025 -0.00055 2.04395 A17 2.14048 0.00003 0.00021 0.00041 0.00048 2.14096 A18 2.09820 -0.00005 0.00035 -0.00014 0.00005 2.09825 A19 2.14750 0.00086 0.00824 0.00436 0.01260 2.16010 A20 2.16493 -0.00110 -0.00509 -0.00322 -0.00831 2.15661 A21 1.97062 0.00024 -0.00307 -0.00109 -0.00416 1.96647 A22 1.99286 0.00267 -0.04674 0.01447 -0.03226 1.96060 A23 2.15900 -0.00019 -0.00314 -0.00051 -0.00357 2.15543 A24 2.15692 -0.00016 0.00047 -0.00069 -0.00014 2.15678 A25 1.96701 0.00036 0.00278 0.00109 0.00396 1.97097 A26 2.40617 0.00098 0.00229 0.00213 0.00442 2.41059 A27 2.02953 0.00073 -0.01752 0.01209 -0.00543 2.02410 D1 -0.01235 0.00007 0.01088 0.00361 0.01448 0.00213 D2 3.12206 0.00031 0.00963 0.00749 0.01711 3.13917 D3 3.13697 -0.00005 0.00660 0.00114 0.00773 -3.13848 D4 -0.01180 0.00020 0.00534 0.00502 0.01036 -0.00144 D5 -0.00299 0.00007 0.02392 0.00549 0.02941 0.02642 D6 -3.13246 -0.00013 0.01739 -0.00074 0.01665 -3.11581 D7 3.13123 0.00018 0.02800 0.00784 0.03584 -3.11611 D8 0.00177 -0.00002 0.02147 0.00161 0.02308 0.02484 D9 0.01040 -0.00007 -0.05947 -0.00807 -0.06755 -0.05715 D10 -3.14154 0.00027 -0.05672 -0.00231 -0.05904 3.08261 D11 -3.12437 -0.00031 -0.05827 -0.01176 -0.07004 3.08878 D12 0.00688 0.00004 -0.05552 -0.00600 -0.06153 -0.05465 D13 0.00562 -0.00005 0.07300 0.00395 0.07695 0.08257 D14 -3.13127 -0.00003 0.07776 0.00103 0.07880 -3.05248 D15 -3.12533 -0.00041 0.07017 -0.00198 0.06819 -3.05714 D16 0.02096 -0.00039 0.07493 -0.00489 0.07004 0.09100 D17 0.00476 -0.00034 -0.00255 0.00074 -0.00181 0.00295 D18 3.11990 0.00008 0.02510 -0.00500 0.02009 3.13999 D19 3.13541 0.00002 0.00035 0.00684 0.00720 -3.14058 D20 -0.03264 0.00045 0.02800 0.00109 0.02910 -0.00354 D21 -3.11506 -0.00027 -0.01397 -0.01080 -0.02477 -3.13983 D22 0.01383 -0.00006 -0.00712 -0.00427 -0.01140 0.00243 D23 0.01992 -0.00020 -0.00628 -0.00961 -0.01589 0.00402 D24 -3.13438 0.00001 0.00057 -0.00308 -0.00252 -3.13690 D25 -0.02079 0.00018 -0.04289 0.00471 -0.03819 -0.05898 D26 3.11622 0.00016 -0.04754 0.00755 -0.03999 3.07624 D27 3.11450 0.00025 -0.03558 0.00584 -0.02974 3.08476 D28 -0.03167 0.00023 -0.04023 0.00868 -0.03154 -0.06321 D29 0.00853 -0.00074 -0.00400 -0.01062 -0.01462 -0.00609 D30 -3.11383 -0.00073 -0.01637 -0.01374 -0.03010 3.13926 D31 -3.12823 -0.00072 0.00091 -0.01362 -0.01272 -3.14094 D32 0.03260 -0.00071 -0.01146 -0.01674 -0.02819 0.00441 D33 1.65121 -0.00067 -0.03509 0.16242 0.12732 1.77853 D34 -1.50769 -0.00069 -0.02398 0.16520 0.14123 -1.36646 D35 0.65996 -0.00120 -0.93519 -0.11048 -1.04567 -0.38571 D36 2.04612 -0.00023 -0.03156 0.00218 -0.02938 2.01674 Item Value Threshold Converged? Maximum Force 0.002674 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 1.740804 0.001800 NO RMS Displacement 0.367898 0.001200 NO Predicted change in Energy=-5.992857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.990547 -1.195388 0.057726 2 6 0 -2.006852 -1.399529 0.954637 3 6 0 -0.973101 -0.385776 1.228372 4 6 0 -2.141419 1.016160 -0.518006 5 6 0 -3.068766 0.054696 -0.689158 6 1 0 -3.755083 -1.944468 -0.141090 7 1 0 -1.936571 -2.327422 1.521915 8 1 0 -2.187264 1.956282 -1.067652 9 1 0 -3.900273 0.171447 -1.382052 10 6 0 -1.011728 0.858592 0.414770 11 6 0 -0.067979 1.810151 0.500283 12 1 0 0.785684 1.753348 1.164449 13 6 0 -0.049222 -0.601874 2.179184 14 1 0 -0.008082 -1.499711 2.776588 15 1 0 0.733340 0.102952 2.423671 16 1 0 -0.080525 2.717361 -0.084438 17 16 0 2.858533 0.358200 -1.339087 18 8 0 3.034979 1.040684 -0.122148 19 8 0 3.126012 0.565193 -2.702972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346766 0.000000 3 C 2.469002 1.473522 0.000000 4 C 2.437915 2.832373 2.525911 0.000000 5 C 1.458309 2.438133 2.874500 1.346728 0.000000 6 H 1.088652 2.133984 3.470500 3.392829 2.183590 7 H 2.129840 1.089830 2.187334 3.922088 3.441685 8 H 3.441622 3.922202 3.497306 1.089973 2.129866 9 H 2.183758 3.393099 3.961457 2.133936 1.088640 10 C 2.874377 2.526032 1.487243 1.473466 2.469071 11 C 4.215510 3.777262 2.484241 2.442640 3.674386 12 H 4.917296 4.216979 2.770065 3.455724 4.601963 13 C 3.674811 2.442966 1.343240 3.777586 4.216173 14 H 4.047212 2.706404 2.137542 4.662090 4.878049 15 H 4.598991 3.453137 2.139985 4.213270 4.914065 16 H 4.878324 4.662531 3.485630 2.707278 4.047846 17 S 6.210995 5.658865 4.671912 5.109463 5.970544 18 O 6.429568 5.703873 4.463563 5.191571 6.208815 19 O 6.937824 6.601859 5.758692 5.720427 6.533861 6 7 8 9 10 6 H 0.000000 7 H 2.493837 0.000000 8 H 4.304930 5.011868 0.000000 9 H 2.457267 4.305055 2.493769 0.000000 10 C 3.961328 3.497398 2.187323 3.470509 0.000000 11 C 5.301251 4.653480 2.640293 4.573294 1.342922 12 H 5.999736 4.918449 3.723154 5.562847 2.143197 13 C 4.573798 2.640379 4.653744 5.301983 2.484459 14 H 4.769766 2.445072 5.609893 5.936009 3.485267 15 H 5.560203 3.721331 4.914681 5.996547 2.766213 16 H 5.936180 5.610268 2.446284 4.770321 2.138076 17 S 7.104744 6.196041 5.299775 6.761522 4.278472 18 O 7.417306 6.226025 5.385548 7.102159 4.086230 19 O 7.759582 7.200462 5.730646 7.160206 5.189151 11 12 13 14 15 11 C 0.000000 12 H 1.083089 0.000000 13 C 2.938865 2.697004 0.000000 14 H 4.017504 3.716376 1.079210 0.000000 15 H 2.693707 2.076581 1.081183 1.800773 0.000000 16 H 1.079391 1.799821 4.017746 5.096509 3.713235 17 S 3.749122 3.537066 4.664227 5.348654 4.328966 18 O 3.256969 2.687481 4.184068 4.910855 3.557819 19 O 4.691732 4.673949 5.939664 6.641683 5.676356 16 17 18 19 16 H 0.000000 17 S 3.972133 0.000000 18 O 3.538225 1.406364 0.000000 19 O 4.665879 1.405195 2.625840 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.237168 0.554311 -0.996508 2 6 0 -2.642415 -0.653867 -1.015305 3 6 0 -1.572808 -1.015657 -0.068565 4 6 0 -1.843895 1.321156 0.851239 5 6 0 -2.836689 1.565714 -0.025248 6 1 0 -4.029233 0.818774 -1.694975 7 1 0 -2.932350 -1.420553 -1.733539 8 1 0 -1.534420 2.066316 1.584045 9 1 0 -3.370558 2.514297 -0.042851 10 6 0 -1.115681 0.040412 0.873584 11 6 0 -0.082679 -0.135236 1.713520 12 1 0 0.492269 -1.050900 1.777370 13 6 0 -1.052876 -2.254162 -0.076953 14 1 0 -1.373611 -3.030197 -0.754887 15 1 0 -0.266826 -2.577177 0.591436 16 1 0 0.262469 0.621547 2.401442 17 16 0 2.938273 0.123604 -0.491647 18 8 0 2.851433 -0.866388 0.503457 19 8 0 3.654212 1.309414 -0.727990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5821154 0.4280317 0.3983608 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.1510787071 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995768 -0.090811 -0.002023 -0.013992 Ang= -10.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140854238842E-01 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028104 -0.000003188 -0.000029526 2 6 0.000044963 0.000115526 0.000036018 3 6 -0.000134292 -0.000138716 -0.000198978 4 6 0.000167969 -0.000060029 -0.000087176 5 6 0.000074229 -0.000072308 -0.000049298 6 1 -0.000059076 -0.000011397 0.000047097 7 1 -0.000065168 -0.000007406 0.000109550 8 1 -0.000022627 0.000049818 -0.000021597 9 1 -0.000080710 0.000047219 0.000030294 10 6 -0.000363437 -0.000141889 0.000032189 11 6 -0.000137094 0.000436426 0.000158447 12 1 0.000504756 -0.000167931 -0.000522300 13 6 0.000476154 -0.000353490 -0.000305676 14 1 -0.000129765 0.000023907 0.000145776 15 1 -0.000058857 0.000171442 0.000201332 16 1 -0.000130619 0.000169498 0.000141512 17 16 0.000131871 -0.000303050 0.000138005 18 8 -0.000193623 0.000148315 0.000367069 19 8 -0.000052777 0.000097252 -0.000192737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522300 RMS 0.000192915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001109680 RMS 0.000167674 Search for a local minimum. Step number 9 out of a maximum of 92 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= -7.05D-04 DEPred=-5.99D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 3.5676D-01 3.2955D+00 Trust test= 1.18D+00 RLast= 1.10D+00 DXMaxT set to 3.57D-01 ITU= 1 -1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00058 0.00310 0.00982 0.01467 0.01514 Eigenvalues --- 0.01636 0.01881 0.01893 0.02026 0.02109 Eigenvalues --- 0.02191 0.02416 0.02607 0.02840 0.03421 Eigenvalues --- 0.04856 0.05135 0.14818 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16052 Eigenvalues --- 0.17620 0.21958 0.22274 0.22578 0.24431 Eigenvalues --- 0.25007 0.25055 0.26154 0.33590 0.34160 Eigenvalues --- 0.34794 0.34835 0.34890 0.34981 0.35116 Eigenvalues --- 0.35909 0.36001 0.36097 0.36606 0.38054 Eigenvalues --- 0.53103 0.54809 0.56223 0.57140 1.16931 Eigenvalues --- 1.17891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.03408994D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68247 0.03969 0.14510 -0.10242 0.23517 Iteration 1 RMS(Cart)= 0.06256174 RMS(Int)= 0.00056804 Iteration 2 RMS(Cart)= 0.00114190 RMS(Int)= 0.00002285 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00002285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54502 0.00002 0.00003 0.00000 0.00003 2.54505 R2 2.75580 0.00003 0.00006 0.00002 0.00006 2.75586 R3 2.05725 0.00004 0.00010 0.00001 0.00011 2.05736 R4 2.78455 -0.00008 -0.00012 -0.00017 -0.00028 2.78428 R5 2.05948 0.00006 0.00008 0.00012 0.00020 2.05968 R6 2.81048 0.00015 0.00008 0.00021 0.00031 2.81079 R7 2.53836 0.00025 0.00015 0.00005 0.00020 2.53856 R8 2.54495 0.00004 0.00003 0.00006 0.00007 2.54501 R9 2.05975 0.00005 0.00016 0.00005 0.00021 2.05996 R10 2.78445 -0.00003 -0.00018 0.00003 -0.00014 2.78431 R11 2.05723 0.00005 0.00011 0.00006 0.00017 2.05740 R12 2.53775 0.00036 0.00022 0.00036 0.00058 2.53833 R13 2.04674 0.00019 0.00002 0.00035 0.00037 2.04712 R14 2.03975 0.00007 0.00007 0.00002 0.00009 2.03985 R15 5.07860 -0.00023 -0.00832 -0.00917 -0.01748 5.06112 R16 2.03941 0.00006 0.00012 0.00004 0.00016 2.03957 R17 2.04314 0.00011 0.00018 0.00030 0.00048 2.04362 R18 2.65764 0.00014 0.00013 0.00002 0.00014 2.65779 R19 2.65543 0.00019 0.00008 0.00004 0.00012 2.65556 A1 2.10621 0.00000 0.00003 -0.00006 0.00000 2.10621 A2 2.12972 -0.00001 0.00000 -0.00003 -0.00005 2.12968 A3 2.04725 0.00001 -0.00004 0.00009 0.00004 2.04729 A4 2.13159 0.00001 -0.00014 0.00018 0.00010 2.13169 A5 2.12094 -0.00001 0.00001 -0.00003 -0.00005 2.12089 A6 2.03065 0.00000 0.00013 -0.00016 -0.00006 2.03059 A7 2.04405 0.00000 -0.00022 0.00025 0.00013 2.04417 A8 2.09826 -0.00008 -0.00004 -0.00034 -0.00042 2.09783 A9 2.14088 0.00008 0.00025 0.00008 0.00029 2.14117 A10 2.12084 0.00000 0.00016 -0.00017 -0.00003 2.12081 A11 2.13181 -0.00002 -0.00024 0.00012 -0.00007 2.13174 A12 2.03053 0.00002 0.00007 0.00005 0.00010 2.03063 A13 2.10594 0.00001 -0.00001 0.00009 0.00010 2.10604 A14 2.04753 0.00000 0.00003 -0.00001 0.00000 2.04753 A15 2.12972 -0.00001 -0.00002 -0.00008 -0.00011 2.12961 A16 2.04395 0.00000 0.00000 0.00008 0.00017 2.04412 A17 2.14096 0.00002 -0.00016 0.00018 -0.00003 2.14093 A18 2.09825 -0.00002 0.00014 -0.00024 -0.00014 2.09811 A19 2.16010 -0.00012 -0.00115 -0.00045 -0.00160 2.15850 A20 2.15661 0.00006 0.00089 0.00002 0.00091 2.15753 A21 1.96647 0.00006 0.00026 0.00042 0.00068 1.96714 A22 1.96060 0.00111 -0.00807 0.00721 -0.00085 1.95974 A23 2.15543 -0.00004 -0.00008 -0.00008 -0.00013 2.15530 A24 2.15678 0.00004 0.00021 -0.00007 0.00016 2.15694 A25 1.97097 0.00001 -0.00020 0.00015 -0.00003 1.97094 A26 2.41059 -0.00006 -0.00049 0.00006 -0.00043 2.41016 A27 2.02410 0.00009 -0.00531 0.00318 -0.00213 2.02197 D1 0.00213 0.00001 -0.00101 0.00005 -0.00096 0.00117 D2 3.13917 -0.00003 -0.00193 -0.00185 -0.00379 3.13538 D3 -3.13848 0.00004 -0.00009 0.00191 0.00181 -3.13667 D4 -0.00144 0.00000 -0.00102 0.00000 -0.00102 -0.00246 D5 0.02642 -0.00005 -0.00018 -0.00289 -0.00307 0.02335 D6 -3.11581 0.00003 0.00126 -0.00075 0.00051 -3.11530 D7 -3.11611 -0.00008 -0.00105 -0.00466 -0.00571 -3.12182 D8 0.02484 0.00001 0.00039 -0.00252 -0.00213 0.02271 D9 -0.05715 0.00008 -0.00049 0.00623 0.00574 -0.05142 D10 3.08261 0.00000 -0.00228 0.00477 0.00248 3.08509 D11 3.08878 0.00012 0.00039 0.00804 0.00843 3.09720 D12 -0.05465 0.00005 -0.00140 0.00658 0.00517 -0.04948 D13 0.08257 -0.00013 0.00300 -0.00952 -0.00652 0.07605 D14 -3.05248 -0.00011 0.00504 -0.01177 -0.00673 -3.05921 D15 -3.05714 -0.00005 0.00484 -0.00802 -0.00318 -3.06032 D16 0.09100 -0.00003 0.00688 -0.01027 -0.00339 0.08761 D17 0.00295 -0.00012 -0.00213 0.00060 -0.00154 0.00141 D18 3.13999 0.00025 0.00508 0.00041 0.00549 -3.13770 D19 -3.14058 -0.00020 -0.00403 -0.00095 -0.00498 3.13763 D20 -0.00354 0.00017 0.00319 -0.00114 0.00205 -0.00149 D21 -3.13983 0.00007 0.00221 0.00155 0.00376 -3.13607 D22 0.00243 -0.00002 0.00070 -0.00070 0.00000 0.00244 D23 0.00402 -0.00001 0.00293 -0.00099 0.00194 0.00596 D24 -3.13690 -0.00010 0.00142 -0.00324 -0.00182 -3.13872 D25 -0.05898 0.00010 -0.00430 0.00724 0.00293 -0.05605 D26 3.07624 0.00008 -0.00630 0.00943 0.00314 3.07937 D27 3.08476 0.00002 -0.00362 0.00483 0.00120 3.08596 D28 -0.06321 0.00001 -0.00562 0.00702 0.00140 -0.06180 D29 -0.00609 -0.00008 0.00450 0.00030 0.00480 -0.00129 D30 3.13926 0.00003 0.00293 0.00431 0.00725 -3.13668 D31 -3.14094 -0.00007 0.00661 -0.00201 0.00459 -3.13635 D32 0.00441 0.00004 0.00504 0.00199 0.00703 0.01144 D33 1.77853 -0.00028 -0.05958 -0.00926 -0.06884 1.70969 D34 -1.36646 -0.00038 -0.05817 -0.01288 -0.07104 -1.43750 D35 -0.38571 -0.00031 -0.02715 0.01785 -0.00930 -0.39501 D36 2.01674 -0.00020 -0.00296 -0.00149 -0.00445 2.01229 Item Value Threshold Converged? Maximum Force 0.001110 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.261961 0.001800 NO RMS Displacement 0.062935 0.001200 NO Predicted change in Energy=-4.279763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953091 -1.200153 0.030827 2 6 0 -1.964097 -1.400101 0.922863 3 6 0 -0.947082 -0.373088 1.208798 4 6 0 -2.146148 1.035679 -0.511350 5 6 0 -3.054796 0.059210 -0.697468 6 1 0 -3.706265 -1.958675 -0.175717 7 1 0 -1.878430 -2.333623 1.478886 8 1 0 -2.211737 1.984199 -1.044538 9 1 0 -3.890006 0.171675 -1.386753 10 6 0 -1.012858 0.885015 0.418081 11 6 0 -0.089503 1.855112 0.520984 12 1 0 0.767461 1.801033 1.181437 13 6 0 -0.016048 -0.588578 2.152894 14 1 0 0.041650 -1.494583 2.736590 15 1 0 0.752573 0.127565 2.409541 16 1 0 -0.124447 2.775560 -0.041818 17 16 0 2.779790 0.275850 -1.280295 18 8 0 2.983302 1.002233 -0.093271 19 8 0 3.030870 0.426570 -2.654703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346780 0.000000 3 C 2.468953 1.473376 0.000000 4 C 2.438044 2.832514 2.526122 0.000000 5 C 1.458339 2.438173 2.874577 1.346764 0.000000 6 H 1.088708 2.134018 3.470455 3.393047 2.183688 7 H 2.129913 1.089938 2.187249 3.922360 3.441803 8 H 3.441818 3.922432 3.497667 1.090083 2.129973 9 H 2.183862 3.393218 3.961623 2.133981 1.088732 10 C 2.874438 2.526146 1.487408 1.473393 2.468991 11 C 4.216045 3.777833 2.484633 2.442739 3.674623 12 H 4.916658 4.216103 2.768972 3.455490 4.601509 13 C 3.674700 2.442630 1.343346 3.778059 4.216419 14 H 4.046766 2.705837 2.137637 4.662381 4.878013 15 H 4.599246 3.453154 2.140389 4.214126 4.914697 16 H 4.879836 4.663804 3.486366 2.708306 4.049121 17 S 6.063295 5.492466 4.528386 5.043162 5.867624 18 O 6.332982 5.592897 4.362890 5.146568 6.141089 19 O 6.757669 6.409790 5.602695 5.636178 6.403207 6 7 8 9 10 6 H 0.000000 7 H 2.493849 0.000000 8 H 4.305196 5.012220 0.000000 9 H 2.457388 4.305212 2.493781 0.000000 10 C 3.961516 3.497735 2.187411 3.470484 0.000000 11 C 5.302011 4.654389 2.640340 4.573537 1.343228 12 H 5.999291 4.917783 3.723457 5.562590 2.142741 13 C 4.573543 2.639685 4.654439 5.302324 2.484891 14 H 4.769044 2.443872 5.610401 5.936016 3.485679 15 H 5.560323 3.720987 4.915779 5.997277 2.767019 16 H 5.938041 5.611840 2.447137 4.771636 2.138912 17 S 6.948532 6.010112 5.281039 6.671459 4.199969 18 O 7.316015 6.102135 5.371926 7.043102 4.030448 19 O 7.564638 6.986161 5.701208 7.040682 5.099403 11 12 13 14 15 11 C 0.000000 12 H 1.083287 0.000000 13 C 2.939412 2.695895 0.000000 14 H 4.018279 3.715694 1.079294 0.000000 15 H 2.694468 2.075802 1.081437 1.801038 0.000000 16 H 1.079440 1.800432 4.018200 5.097181 3.713516 17 S 3.737849 3.526439 4.511178 5.173703 4.212658 18 O 3.247590 2.678229 4.070876 4.784926 3.464861 19 O 4.675730 4.661345 5.781628 6.456957 5.561170 16 17 18 19 16 H 0.000000 17 S 4.027029 0.000000 18 O 3.578468 1.406440 0.000000 19 O 4.722388 1.405260 2.625754 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.166714 0.536752 -1.028917 2 6 0 -2.545206 -0.657766 -1.054825 3 6 0 -1.498683 -1.018005 -0.082274 4 6 0 -1.854239 1.289198 0.882965 5 6 0 -2.820570 1.533907 -0.022626 6 1 0 -3.942956 0.799280 -1.745725 7 1 0 -2.797053 -1.415116 -1.797090 8 1 0 -1.587858 2.022531 1.644243 9 1 0 -3.374713 2.470960 -0.036531 10 6 0 -1.100214 0.023509 0.902030 11 6 0 -0.096046 -0.151943 1.776743 12 1 0 0.497450 -1.056220 1.836370 13 6 0 -0.949954 -2.243988 -0.103239 14 1 0 -1.231547 -3.010509 -0.808949 15 1 0 -0.181839 -2.567443 0.585879 16 1 0 0.203078 0.591291 2.500153 17 16 0 2.859779 0.140376 -0.492434 18 8 0 2.818777 -0.836239 0.518811 19 8 0 3.537313 1.342392 -0.758630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5557908 0.4439010 0.4157208 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.3213670706 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.003469 0.001190 -0.006132 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141402741850E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005533 0.000046724 -0.000002723 2 6 -0.000040400 0.000043438 0.000048563 3 6 -0.000036837 0.000015633 -0.000128279 4 6 0.000041479 -0.000018066 0.000044995 5 6 -0.000038814 0.000001018 0.000058152 6 1 -0.000004178 -0.000021120 -0.000006810 7 1 -0.000014697 -0.000015464 -0.000005971 8 1 0.000034584 -0.000021691 -0.000060880 9 1 0.000010065 -0.000005084 -0.000019585 10 6 -0.000026920 -0.000006889 -0.000073311 11 6 -0.000443727 0.000172056 0.000436737 12 1 0.000477462 -0.000071906 -0.000544579 13 6 0.000219316 -0.000093749 -0.000074214 14 1 -0.000020900 0.000003686 0.000005910 15 1 -0.000005246 0.000021475 0.000011889 16 1 -0.000043617 -0.000006680 -0.000011525 17 16 0.000114439 -0.000302762 0.000095067 18 8 -0.000171199 0.000162799 0.000398822 19 8 -0.000045275 0.000096582 -0.000172257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544579 RMS 0.000158413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001178264 RMS 0.000156208 Search for a local minimum. Step number 10 out of a maximum of 92 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 DE= -5.49D-05 DEPred=-4.28D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 6.0000D-01 3.1137D-01 Trust test= 1.28D+00 RLast= 1.04D-01 DXMaxT set to 3.57D-01 ITU= 1 1 -1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00035 0.00146 0.00927 0.01449 0.01503 Eigenvalues --- 0.01641 0.01884 0.01931 0.02064 0.02181 Eigenvalues --- 0.02259 0.02444 0.02809 0.02943 0.03412 Eigenvalues --- 0.05004 0.05814 0.14686 0.15976 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.16052 Eigenvalues --- 0.17496 0.21807 0.22134 0.22612 0.24433 Eigenvalues --- 0.25037 0.25160 0.26157 0.33732 0.34170 Eigenvalues --- 0.34795 0.34839 0.34892 0.34983 0.35204 Eigenvalues --- 0.35918 0.36014 0.36155 0.36651 0.38077 Eigenvalues --- 0.53104 0.54818 0.56300 0.58042 1.16935 Eigenvalues --- 1.17893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.28742802D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28855 -0.06808 -0.18156 0.16907 -0.20798 Iteration 1 RMS(Cart)= 0.08256253 RMS(Int)= 0.00096567 Iteration 2 RMS(Cart)= 0.00196093 RMS(Int)= 0.00005125 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00005125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54505 0.00000 0.00002 -0.00002 0.00003 2.54507 R2 2.75586 -0.00003 -0.00003 -0.00007 -0.00005 2.75581 R3 2.05736 0.00002 0.00006 0.00005 0.00011 2.05747 R4 2.78428 0.00002 -0.00015 -0.00005 -0.00023 2.78404 R5 2.05968 0.00001 0.00016 0.00004 0.00021 2.05989 R6 2.81079 -0.00005 -0.00012 0.00001 -0.00016 2.81063 R7 2.53856 0.00011 0.00026 -0.00015 0.00011 2.53866 R8 2.54501 0.00000 0.00002 -0.00002 0.00004 2.54505 R9 2.05996 0.00001 -0.00001 0.00022 0.00021 2.06017 R10 2.78431 -0.00004 -0.00005 -0.00017 -0.00023 2.78408 R11 2.05740 0.00000 0.00001 0.00015 0.00016 2.05757 R12 2.53833 -0.00003 0.00011 0.00011 0.00022 2.53855 R13 2.04712 0.00017 0.00007 0.00058 0.00065 2.04776 R14 2.03985 0.00000 -0.00010 0.00018 0.00008 2.03993 R15 5.06112 -0.00022 -0.01272 -0.01443 -0.02716 5.03396 R16 2.03957 0.00000 0.00006 0.00005 0.00011 2.03968 R17 2.04362 0.00001 0.00013 0.00045 0.00058 2.04420 R18 2.65779 0.00016 0.00027 -0.00001 0.00026 2.65805 R19 2.65556 0.00017 0.00028 -0.00009 0.00020 2.65575 A1 2.10621 0.00000 0.00014 -0.00015 -0.00007 2.10614 A2 2.12968 -0.00001 -0.00019 0.00014 -0.00002 2.12966 A3 2.04729 0.00001 0.00005 0.00001 0.00009 2.04738 A4 2.13169 0.00000 0.00007 0.00027 0.00019 2.13188 A5 2.12089 -0.00002 -0.00006 -0.00017 -0.00015 2.12074 A6 2.03059 0.00002 -0.00001 -0.00011 -0.00004 2.03054 A7 2.04417 -0.00001 0.00030 0.00017 0.00025 2.04442 A8 2.09783 0.00003 -0.00012 -0.00028 -0.00028 2.09755 A9 2.14117 -0.00002 -0.00017 0.00010 0.00004 2.14120 A10 2.12081 -0.00001 -0.00006 -0.00016 -0.00016 2.12065 A11 2.13174 0.00001 -0.00001 0.00023 0.00011 2.13185 A12 2.03063 0.00000 0.00007 -0.00007 0.00006 2.03069 A13 2.10604 -0.00001 0.00002 0.00007 0.00004 2.10609 A14 2.04753 0.00001 0.00001 0.00003 0.00006 2.04759 A15 2.12961 0.00000 -0.00002 -0.00010 -0.00010 2.12950 A16 2.04412 0.00001 0.00037 0.00012 0.00028 2.04440 A17 2.14093 -0.00003 -0.00038 0.00020 -0.00007 2.14086 A18 2.09811 0.00001 0.00000 -0.00031 -0.00020 2.09791 A19 2.15850 0.00004 -0.00106 -0.00002 -0.00109 2.15741 A20 2.15753 -0.00006 -0.00005 0.00051 0.00045 2.15798 A21 1.96714 0.00002 0.00114 -0.00051 0.00063 1.96777 A22 1.95974 0.00118 -0.00268 0.00781 0.00513 1.96487 A23 2.15530 -0.00001 -0.00026 0.00024 -0.00005 2.15526 A24 2.15694 0.00000 -0.00004 0.00003 -0.00004 2.15690 A25 1.97094 0.00001 0.00038 -0.00027 0.00008 1.97102 A26 2.41016 -0.00010 0.00037 -0.00124 -0.00087 2.40928 A27 2.02197 0.00011 -0.00247 0.00244 -0.00004 2.02193 D1 0.00117 0.00002 -0.00056 -0.00045 -0.00101 0.00016 D2 3.13538 0.00005 -0.00034 -0.00100 -0.00134 3.13404 D3 -3.13667 -0.00002 0.00006 0.00001 0.00007 -3.13660 D4 -0.00246 0.00001 0.00028 -0.00054 -0.00026 -0.00272 D5 0.02335 -0.00003 -0.00096 -0.00381 -0.00477 0.01858 D6 -3.11530 -0.00004 -0.00127 -0.00244 -0.00371 -3.11901 D7 -3.12182 0.00001 -0.00155 -0.00425 -0.00581 -3.12763 D8 0.02271 0.00000 -0.00186 -0.00289 -0.00474 0.01797 D9 -0.05142 0.00004 0.00239 0.00801 0.01041 -0.04101 D10 3.08509 0.00007 0.00389 0.00655 0.01044 3.09553 D11 3.09720 0.00001 0.00218 0.00854 0.01073 3.10793 D12 -0.04948 0.00004 0.00368 0.00707 0.01076 -0.03872 D13 0.07605 -0.00009 -0.00272 -0.01120 -0.01392 0.06213 D14 -3.05921 -0.00007 -0.00210 -0.01258 -0.01468 -3.07389 D15 -3.06032 -0.00012 -0.00426 -0.00970 -0.01395 -3.07427 D16 0.08761 -0.00010 -0.00364 -0.01108 -0.01471 0.07290 D17 0.00141 -0.00003 -0.00216 0.00036 -0.00181 -0.00039 D18 -3.13770 0.00000 0.00191 -0.00129 0.00061 -3.13709 D19 3.13763 0.00000 -0.00058 -0.00119 -0.00177 3.13586 D20 -0.00149 0.00003 0.00349 -0.00284 0.00065 -0.00084 D21 -3.13607 -0.00001 -0.00020 0.00119 0.00099 -3.13508 D22 0.00244 0.00000 0.00012 -0.00025 -0.00013 0.00231 D23 0.00596 -0.00002 0.00049 -0.00004 0.00045 0.00641 D24 -3.13872 -0.00001 0.00081 -0.00147 -0.00066 -3.13938 D25 -0.05605 0.00008 0.00137 0.00761 0.00899 -0.04705 D26 3.07937 0.00006 0.00077 0.00896 0.00974 3.08911 D27 3.08596 0.00007 0.00203 0.00645 0.00848 3.09445 D28 -0.06180 0.00005 0.00143 0.00779 0.00923 -0.05258 D29 -0.00129 -0.00017 0.00357 -0.00096 0.00261 0.00132 D30 -3.13668 -0.00014 0.00077 0.00351 0.00428 -3.13241 D31 -3.13635 -0.00015 0.00420 -0.00238 0.00183 -3.13453 D32 0.01144 -0.00012 0.00140 0.00209 0.00349 0.01493 D33 1.70969 -0.00029 -0.08057 -0.00920 -0.08977 1.61992 D34 -1.43750 -0.00031 -0.07805 -0.01323 -0.09127 -1.52877 D35 -0.39501 -0.00024 -0.03007 0.01815 -0.01192 -0.40693 D36 2.01229 -0.00018 -0.00349 -0.00425 -0.00774 2.00455 Item Value Threshold Converged? Maximum Force 0.001178 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.343716 0.001800 NO RMS Displacement 0.083223 0.001200 NO Predicted change in Energy=-6.279123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.913149 -1.202474 0.003370 2 6 0 -1.912726 -1.397584 0.883677 3 6 0 -0.913182 -0.356047 1.177930 4 6 0 -2.158600 1.059923 -0.502976 5 6 0 -3.046097 0.066740 -0.702390 6 1 0 -3.653411 -1.972061 -0.209133 7 1 0 -1.804541 -2.338175 1.423849 8 1 0 -2.248365 2.016208 -1.018716 9 1 0 -3.887289 0.172917 -1.385504 10 6 0 -1.017825 0.918501 0.418520 11 6 0 -0.122181 1.911979 0.542600 12 1 0 0.739542 1.864354 1.197900 13 6 0 0.037144 -0.573857 2.102143 14 1 0 0.122035 -1.491361 2.664270 15 1 0 0.794524 0.152653 2.364300 16 1 0 -0.187115 2.846232 0.005721 17 16 0 2.689433 0.170771 -1.183596 18 8 0 2.916990 0.957498 -0.040031 19 8 0 2.925949 0.244683 -2.566942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346794 0.000000 3 C 2.468987 1.473253 0.000000 4 C 2.438067 2.832419 2.526159 0.000000 5 C 1.458313 2.438110 2.874661 1.346785 0.000000 6 H 1.088765 2.134066 3.470489 3.393189 2.183768 7 H 2.129928 1.090047 2.187197 3.922383 3.441798 8 H 3.441876 3.922464 3.497936 1.090196 2.129991 9 H 2.183946 3.393310 3.961857 2.134011 1.088818 10 C 2.874567 2.526157 1.487321 1.473270 2.468972 11 C 4.216645 3.778306 2.484607 2.442587 3.674805 12 H 4.916756 4.215863 2.768045 3.455331 4.601476 13 C 3.674811 2.442372 1.343403 3.778515 4.216888 14 H 4.046750 2.705469 2.137714 4.662810 4.878436 15 H 4.599695 3.453213 2.140680 4.214896 4.915520 16 H 4.880910 4.664602 3.486522 2.708584 4.049787 17 S 5.889280 5.283297 4.339722 4.975667 5.756621 18 O 6.217546 5.452138 4.228363 5.097688 6.065523 19 O 6.541852 6.165759 5.396654 5.547721 6.258877 6 7 8 9 10 6 H 0.000000 7 H 2.493790 0.000000 8 H 4.305330 5.012360 0.000000 9 H 2.457535 4.305333 2.493657 0.000000 10 C 3.961768 3.497935 2.187428 3.470479 0.000000 11 C 5.302872 4.655185 2.639930 4.573616 1.343344 12 H 5.999654 4.917790 3.723444 5.562599 2.142524 13 C 4.573528 2.639072 4.655293 5.303068 2.484890 14 H 4.768806 2.442833 5.611259 5.936765 3.485700 15 H 5.560673 3.720727 4.916992 5.998401 2.767162 16 H 5.939471 5.612952 2.446869 4.772150 2.139306 17 S 6.765573 5.769695 5.273962 6.579822 4.107267 18 O 7.195907 5.941150 5.362796 6.980264 3.961636 19 O 7.332202 6.706348 5.684085 6.915285 4.992030 11 12 13 14 15 11 C 0.000000 12 H 1.083630 0.000000 13 C 2.938868 2.693676 0.000000 14 H 4.017941 3.713809 1.079355 0.000000 15 H 2.693357 2.072060 1.081743 1.801390 0.000000 16 H 1.079482 1.801129 4.017746 5.096878 3.712395 17 S 3.730514 3.513093 4.287795 4.915312 4.022260 18 O 3.238372 2.663859 3.902239 4.595860 3.306576 19 O 4.662641 4.645185 5.551176 6.183959 5.372949 16 17 18 19 16 H 0.000000 17 S 4.104521 0.000000 18 O 3.633851 1.406578 0.000000 19 O 4.803937 1.405364 2.625540 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.087628 0.485864 -1.072578 2 6 0 -2.416548 -0.681563 -1.097455 3 6 0 -1.393456 -1.019234 -0.092600 4 6 0 -1.886002 1.247731 0.907276 5 6 0 -2.822190 1.474550 -0.033964 6 1 0 -3.846582 0.731365 -1.813610 7 1 0 -2.608920 -1.433056 -1.863257 8 1 0 -1.680647 1.974670 1.693352 9 1 0 -3.411301 2.390028 -0.053255 10 6 0 -1.085317 0.011332 0.934585 11 6 0 -0.120207 -0.148549 1.855223 12 1 0 0.505084 -1.031070 1.921720 13 6 0 -0.785633 -2.216862 -0.123724 14 1 0 -1.002730 -2.975938 -0.859712 15 1 0 -0.030961 -2.523511 0.588037 16 1 0 0.111261 0.584991 2.612603 17 16 0 2.763805 0.160522 -0.490771 18 8 0 2.778049 -0.779419 0.555541 19 8 0 3.387675 1.378738 -0.809806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5344756 0.4635764 0.4389999 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.9032906500 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000938 0.002252 -0.010469 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142133012838E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021240 0.000077977 0.000035487 2 6 -0.000091917 -0.000060287 0.000058141 3 6 0.000039030 0.000001217 -0.000061765 4 6 -0.000048971 0.000001477 0.000044477 5 6 -0.000104208 0.000029097 0.000059499 6 1 0.000024233 -0.000016884 -0.000031456 7 1 -0.000005925 0.000015169 -0.000062186 8 1 0.000051410 -0.000052275 -0.000052718 9 1 0.000055720 -0.000023375 -0.000016040 10 6 0.000070484 0.000114175 -0.000157449 11 6 -0.000519345 0.000109438 0.000684775 12 1 0.000411157 -0.000014041 -0.000607094 13 6 0.000170172 -0.000034800 0.000024606 14 1 0.000009513 0.000045822 -0.000039325 15 1 0.000002486 -0.000059067 -0.000071806 16 1 0.000039391 -0.000102656 -0.000130938 17 16 0.000126162 -0.000286877 -0.000006261 18 8 -0.000168301 0.000169655 0.000459448 19 8 -0.000039851 0.000086233 -0.000129394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684775 RMS 0.000180745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001301955 RMS 0.000172242 Search for a local minimum. Step number 11 out of a maximum of 92 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 7 9 10 11 DE= -7.30D-05 DEPred=-6.28D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 6.0000D-01 4.1467D-01 Trust test= 1.16D+00 RLast= 1.38D-01 DXMaxT set to 4.15D-01 ITU= 1 1 1 -1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00024 0.00178 0.00492 0.01441 0.01493 Eigenvalues --- 0.01643 0.01883 0.01932 0.02064 0.02173 Eigenvalues --- 0.02223 0.02433 0.02816 0.02850 0.03469 Eigenvalues --- 0.04905 0.06480 0.10257 0.15971 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16017 0.16041 Eigenvalues --- 0.17569 0.17991 0.22032 0.22490 0.24437 Eigenvalues --- 0.25022 0.25240 0.25773 0.33789 0.34182 Eigenvalues --- 0.34795 0.34865 0.34892 0.34994 0.35307 Eigenvalues --- 0.35920 0.36018 0.36377 0.36680 0.37633 Eigenvalues --- 0.53106 0.54820 0.56290 0.58577 1.16536 Eigenvalues --- 1.17846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.18456438D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.00968 0.01551 0.33750 0.18730 0.45001 Iteration 1 RMS(Cart)= 0.13248847 RMS(Int)= 0.11148846 Iteration 2 RMS(Cart)= 0.13256243 RMS(Int)= 0.07892022 Iteration 3 RMS(Cart)= 0.17163736 RMS(Int)= 0.04777824 Iteration 4 RMS(Cart)= 0.16918010 RMS(Int)= 0.01709229 Iteration 5 RMS(Cart)= 0.08389898 RMS(Int)= 0.00139336 Iteration 6 RMS(Cart)= 0.00317543 RMS(Int)= 0.00030401 Iteration 7 RMS(Cart)= 0.00000134 RMS(Int)= 0.00030401 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54507 0.00000 0.00000 -0.00030 -0.00021 2.54486 R2 2.75581 -0.00004 0.00006 -0.00014 0.00022 2.75603 R3 2.05747 0.00000 -0.00017 -0.00038 -0.00055 2.05692 R4 2.78404 0.00009 0.00012 0.00149 0.00139 2.78544 R5 2.05989 -0.00004 0.00007 -0.00168 -0.00161 2.05828 R6 2.81063 0.00000 0.00002 -0.00102 -0.00131 2.80932 R7 2.53866 0.00008 -0.00038 -0.00103 -0.00141 2.53725 R8 2.54505 -0.00002 -0.00002 -0.00043 -0.00022 2.54483 R9 2.06017 -0.00003 0.00000 -0.00140 -0.00140 2.05877 R10 2.78408 0.00001 -0.00015 0.00141 0.00120 2.78527 R11 2.05757 -0.00004 0.00017 -0.00148 -0.00131 2.05626 R12 2.53855 -0.00010 0.00003 -0.00336 -0.00333 2.53522 R13 2.04776 0.00009 -0.00008 -0.00370 -0.00377 2.04399 R14 2.03993 -0.00003 -0.00124 0.00271 0.00147 2.04140 R15 5.03396 -0.00021 -0.03708 0.30275 0.26567 5.29963 R16 2.03968 -0.00006 0.00011 -0.00107 -0.00095 2.03873 R17 2.04420 -0.00006 0.00062 -0.00582 -0.00520 2.03900 R18 2.65805 0.00021 -0.00076 -0.00038 -0.00114 2.65691 R19 2.65575 0.00013 -0.00067 -0.00004 -0.00071 2.65504 A1 2.10614 0.00003 -0.00017 0.00021 -0.00040 2.10573 A2 2.12966 -0.00001 0.00039 -0.00030 0.00028 2.12994 A3 2.04738 -0.00001 -0.00023 0.00015 0.00011 2.04749 A4 2.13188 -0.00001 0.00003 -0.00135 -0.00225 2.12964 A5 2.12074 -0.00002 0.00006 0.00090 0.00142 2.12216 A6 2.03054 0.00003 -0.00008 0.00047 0.00085 2.03139 A7 2.04442 -0.00003 -0.00022 -0.00115 -0.00273 2.04169 A8 2.09755 0.00008 0.00006 0.00240 0.00314 2.10069 A9 2.14120 -0.00005 0.00016 -0.00124 -0.00040 2.14081 A10 2.12065 -0.00001 0.00037 0.00004 0.00073 2.12138 A11 2.13185 0.00003 -0.00046 0.00073 -0.00038 2.13147 A12 2.03069 -0.00001 0.00008 -0.00077 -0.00037 2.03032 A13 2.10609 -0.00002 0.00028 -0.00115 -0.00117 2.10491 A14 2.04759 0.00001 -0.00023 0.00029 0.00014 2.04773 A15 2.12950 0.00001 -0.00006 0.00093 0.00096 2.13046 A16 2.04440 0.00001 0.00023 -0.00287 -0.00384 2.04056 A17 2.14086 -0.00004 -0.00097 0.00338 0.00301 2.14387 A18 2.09791 0.00003 0.00071 -0.00048 0.00083 2.09874 A19 2.15741 0.00012 -0.00511 0.02323 0.01814 2.17555 A20 2.15798 -0.00012 0.00303 -0.01167 -0.00863 2.14935 A21 1.96777 -0.00001 0.00206 -0.01157 -0.00950 1.95828 A22 1.96487 0.00130 -0.01126 -0.00011 -0.01137 1.95350 A23 2.15526 0.00001 0.00098 -0.00187 -0.00109 2.15417 A24 2.15690 -0.00002 0.00018 -0.00058 -0.00059 2.15632 A25 1.97102 0.00000 -0.00129 0.00261 0.00113 1.97214 A26 2.40928 -0.00012 -0.00045 0.00624 0.00579 2.41507 A27 2.02193 0.00022 -0.00849 0.02617 0.01767 2.03961 D1 0.00016 0.00002 -0.00569 0.02219 0.01646 0.01662 D2 3.13404 0.00008 -0.00424 0.02596 0.02172 -3.12743 D3 -3.13660 -0.00005 -0.00498 0.00838 0.00338 -3.13322 D4 -0.00272 0.00001 -0.00352 0.01216 0.00863 0.00591 D5 0.01858 -0.00003 -0.00296 0.04537 0.04239 0.06096 D6 -3.11901 -0.00007 -0.00230 0.02695 0.02467 -3.09434 D7 -3.12763 0.00004 -0.00364 0.05854 0.05487 -3.07276 D8 0.01797 0.00000 -0.00298 0.04012 0.03715 0.05512 D9 -0.04101 0.00004 0.00792 -0.09971 -0.09177 -0.13277 D10 3.09553 0.00010 0.00895 -0.09681 -0.08786 3.00767 D11 3.10793 -0.00002 0.00654 -0.10331 -0.09677 3.01116 D12 -0.03872 0.00004 0.00756 -0.10041 -0.09286 -0.13158 D13 0.06213 -0.00009 -0.00202 0.11029 0.10821 0.17034 D14 -3.07389 -0.00007 0.00235 0.10561 0.10793 -2.96596 D15 -3.07427 -0.00015 -0.00307 0.10730 0.10419 -2.97008 D16 0.07290 -0.00014 0.00130 0.10262 0.10392 0.17681 D17 -0.00039 -0.00002 -0.00259 0.03010 0.02752 0.02713 D18 -3.13709 -0.00010 -0.00380 -0.01197 -0.01575 3.13034 D19 3.13586 0.00005 -0.00151 0.03317 0.03165 -3.11568 D20 -0.00084 -0.00003 -0.00272 -0.00890 -0.01163 -0.01247 D21 -3.13508 -0.00002 0.00634 -0.03412 -0.02774 3.12036 D22 0.00231 0.00001 0.00565 -0.01482 -0.00917 -0.00685 D23 0.00641 -0.00003 0.00897 -0.02899 -0.01999 -0.01358 D24 -3.13938 0.00001 0.00828 -0.00970 -0.00142 -3.14080 D25 -0.04705 0.00008 -0.00627 -0.05018 -0.05640 -0.10345 D26 3.08911 0.00007 -0.01053 -0.04561 -0.05613 3.03298 D27 3.09445 0.00008 -0.00377 -0.04530 -0.04903 3.04541 D28 -0.05258 0.00007 -0.00803 -0.04073 -0.04876 -0.10134 D29 0.00132 -0.00023 0.01016 -0.04820 -0.03806 -0.03674 D30 -3.13241 -0.00025 0.00482 -0.04639 -0.04160 3.10918 D31 -3.13453 -0.00021 0.01466 -0.05301 -0.03833 3.11032 D32 0.01493 -0.00023 0.00932 -0.05120 -0.04186 -0.02694 D33 1.61992 -0.00024 -0.08388 0.96844 0.88455 2.50447 D34 -1.52877 -0.00023 -0.07905 0.96678 0.88773 -0.64104 D35 -0.40693 -0.00011 0.30521 -0.72022 -0.41501 -0.82194 D36 2.00455 -0.00016 0.01393 0.02095 0.03488 2.03943 Item Value Threshold Converged? Maximum Force 0.001302 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 2.113942 0.001800 NO RMS Displacement 0.627549 0.001200 NO Predicted change in Energy=-8.683486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.281523 -1.113134 0.253708 2 6 0 -2.322754 -1.375552 1.162249 3 6 0 -1.156242 -0.493127 1.344514 4 6 0 -2.107334 0.861650 -0.559753 5 6 0 -3.187883 0.059433 -0.608462 6 1 0 -4.146937 -1.760477 0.124159 7 1 0 -2.370623 -2.253677 1.804858 8 1 0 -2.012539 1.730291 -1.210435 9 1 0 -4.014328 0.244353 -1.291694 10 6 0 -0.986738 0.611816 0.364497 11 6 0 0.124969 1.359698 0.296529 12 1 0 0.976567 1.256864 0.955419 13 6 0 -0.301368 -0.699205 2.359131 14 1 0 -0.399488 -1.510535 3.063428 15 1 0 0.573172 -0.092092 2.534662 16 1 0 0.265235 2.144583 -0.432339 17 16 0 3.567896 1.029582 -1.621032 18 8 0 3.399448 1.687094 -0.389745 19 8 0 3.741606 1.363333 -2.974703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346681 0.000000 3 C 2.468013 1.473989 0.000000 4 C 2.437254 2.831389 2.523139 0.000000 5 C 1.458430 2.437837 2.871760 1.346666 0.000000 6 H 1.088474 2.133879 3.469826 3.391645 2.183710 7 H 2.129941 1.089193 2.187733 3.919945 3.441295 8 H 3.440799 3.920729 3.493508 1.089454 2.129687 9 H 2.183585 3.392249 3.957541 2.133874 1.088124 10 C 2.872937 2.524080 1.486629 1.473903 2.469173 11 C 4.209623 3.771261 2.484499 2.442222 3.672150 12 H 4.923477 4.225863 2.786170 3.458669 4.606757 13 C 3.672256 2.444580 1.342656 3.770632 4.208813 14 H 4.044575 2.707703 2.135992 4.655259 4.870598 15 H 4.593905 3.452127 2.137325 4.203587 4.903848 16 H 4.864450 4.650994 3.483578 2.700230 4.037684 17 S 7.417576 6.944860 5.781919 5.776051 6.899785 18 O 7.272598 6.673236 5.339975 5.570899 6.788964 19 O 8.116641 7.835325 6.789035 6.347737 7.437544 6 7 8 9 10 6 H 0.000000 7 H 2.494652 0.000000 8 H 4.303748 5.009213 0.000000 9 H 2.457960 4.304714 2.494348 0.000000 10 C 3.958837 3.492969 2.187159 3.470490 0.000000 11 C 5.292861 4.643223 2.641443 4.571677 1.341581 12 H 6.003801 4.924341 3.721534 5.566303 2.149382 13 C 4.572723 2.646775 4.644605 5.291966 2.483359 14 H 4.769187 2.453901 5.600963 5.925689 3.483312 15 H 5.556389 3.724379 4.902319 5.983257 2.763770 16 H 5.918314 5.594416 2.442402 4.760675 2.133485 17 S 8.387417 7.601482 5.639224 7.629887 4.986135 18 O 8.312506 7.323911 5.474030 7.606516 4.578616 19 O 9.032731 8.560742 6.029717 8.014932 5.837145 11 12 13 14 15 11 C 0.000000 12 H 1.081633 0.000000 13 C 2.945365 2.725754 0.000000 14 H 4.021072 3.741086 1.078850 0.000000 15 H 2.705147 2.115755 1.078990 1.799345 0.000000 16 H 1.080262 1.794410 4.024981 5.101189 3.728355 17 S 3.954714 3.661249 5.813915 6.643530 5.243693 18 O 3.361602 2.804445 5.191029 6.048235 4.439087 19 O 4.876579 4.806519 7.003534 7.865545 6.519995 16 17 18 19 16 H 0.000000 17 S 3.682905 0.000000 18 O 3.167712 1.405974 0.000000 19 O 4.377113 1.404988 2.627527 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.768730 0.686624 -0.693373 2 6 0 -3.302849 -0.574919 -0.764186 3 6 0 -2.075842 -0.995352 -0.063947 4 6 0 -1.880050 1.412062 0.665609 5 6 0 -3.054333 1.701085 0.073128 6 1 0 -4.678950 0.995508 -1.204123 7 1 0 -3.816890 -1.341356 -1.342700 8 1 0 -1.323908 2.163279 1.225333 9 1 0 -3.502421 2.690970 0.131076 10 6 0 -1.271467 0.071966 0.587112 11 6 0 -0.043842 -0.142928 1.083696 12 1 0 0.458300 -1.100922 1.089187 13 6 0 -1.724053 -2.290646 -0.029574 14 1 0 -2.285790 -3.072150 -0.517037 15 1 0 -0.833043 -2.653786 0.458739 16 1 0 0.556721 0.635295 1.531647 17 16 0 3.610777 -0.013077 -0.421848 18 8 0 3.214844 -0.841040 0.643271 19 8 0 4.332724 1.176670 -0.614938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8477656 0.3230337 0.2953633 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 305.1632929600 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999049 0.008317 -0.006937 0.042244 Ang= 5.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134633808758E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007989 -0.000142826 0.000026185 2 6 0.000214165 0.000306076 0.000007667 3 6 -0.000559010 -0.000246159 -0.000143837 4 6 0.000396984 -0.000447266 -0.000602693 5 6 0.000474319 -0.000432705 -0.000399316 6 1 -0.000160950 0.000042577 0.000112286 7 1 -0.000234821 0.000055707 0.000536320 8 1 -0.000173751 0.000418864 0.000081497 9 1 -0.000271539 0.000189846 -0.000001452 10 6 -0.001597928 -0.000299634 0.000752998 11 6 0.001241016 0.001560186 -0.001158716 12 1 0.000105537 -0.001013116 -0.000392374 13 6 0.001589586 -0.002260959 -0.001559405 14 1 -0.000646048 0.000440092 0.000898101 15 1 -0.000019056 0.001174794 0.001003588 16 1 -0.000249968 0.000885059 0.000750023 17 16 0.000324170 0.000037593 -0.000024128 18 8 -0.000370972 -0.000224798 0.000038032 19 8 -0.000069726 -0.000043332 0.000075223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260959 RMS 0.000699212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001554268 RMS 0.000468972 Search for a local minimum. Step number 12 out of a maximum of 92 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 DE= 7.50D-04 DEPred=-8.68D-04 R=-8.64D-01 Trust test=-8.64D-01 RLast= 1.39D+00 DXMaxT set to 2.07D-01 ITU= -1 1 1 1 -1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00020 0.00174 0.00385 0.01437 0.01497 Eigenvalues --- 0.01647 0.01890 0.01941 0.02068 0.02180 Eigenvalues --- 0.02238 0.02434 0.02816 0.02847 0.03470 Eigenvalues --- 0.04894 0.07267 0.09708 0.15986 0.15998 Eigenvalues --- 0.15999 0.16000 0.16003 0.16018 0.16041 Eigenvalues --- 0.17561 0.18815 0.22031 0.22467 0.24361 Eigenvalues --- 0.25039 0.25302 0.25809 0.33806 0.34163 Eigenvalues --- 0.34796 0.34865 0.34892 0.34993 0.35289 Eigenvalues --- 0.35926 0.36024 0.36431 0.36808 0.37774 Eigenvalues --- 0.53085 0.54818 0.56351 0.59223 1.16515 Eigenvalues --- 1.17847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.46107481D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00159 0.83141 0.00000 0.00000 0.16700 Iteration 1 RMS(Cart)= 0.21077602 RMS(Int)= 0.33053784 Iteration 2 RMS(Cart)= 0.12073921 RMS(Int)= 0.28937378 Iteration 3 RMS(Cart)= 0.12277515 RMS(Int)= 0.25183687 Iteration 4 RMS(Cart)= 0.12036995 RMS(Int)= 0.21621755 Iteration 5 RMS(Cart)= 0.13723876 RMS(Int)= 0.18389567 Iteration 6 RMS(Cart)= 0.17638956 RMS(Int)= 0.15292219 Iteration 7 RMS(Cart)= 0.18387710 RMS(Int)= 0.12173220 Iteration 8 RMS(Cart)= 0.18763225 RMS(Int)= 0.09057772 Iteration 9 RMS(Cart)= 0.19080262 RMS(Int)= 0.05950573 Iteration 10 RMS(Cart)= 0.19284193 RMS(Int)= 0.02871990 Iteration 11 RMS(Cart)= 0.17426502 RMS(Int)= 0.00561142 Iteration 12 RMS(Cart)= 0.01081339 RMS(Int)= 0.00283881 Iteration 13 RMS(Cart)= 0.00002858 RMS(Int)= 0.00283878 Iteration 14 RMS(Cart)= 0.00000000 RMS(Int)= 0.00283878 Iteration 1 RMS(Cart)= 0.20542856 RMS(Int)= 0.30833213 Iteration 2 RMS(Cart)= 0.11594265 RMS(Int)= 0.26784635 Iteration 3 RMS(Cart)= 0.12304658 RMS(Int)= 0.23043014 Iteration 4 RMS(Cart)= 0.12068817 RMS(Int)= 0.19517450 Iteration 5 RMS(Cart)= 0.14559835 RMS(Int)= 0.16343570 Iteration 6 RMS(Cart)= 0.17772469 RMS(Int)= 0.13243347 Iteration 7 RMS(Cart)= 0.18491026 RMS(Int)= 0.10126132 Iteration 8 RMS(Cart)= 0.18888192 RMS(Int)= 0.07013375 Iteration 9 RMS(Cart)= 0.19206519 RMS(Int)= 0.03915852 Iteration 10 RMS(Cart)= 0.19409487 RMS(Int)= 0.00974233 Iteration 11 RMS(Cart)= 0.04857636 RMS(Int)= 0.00245770 Iteration 12 RMS(Cart)= 0.00093456 RMS(Int)= 0.00242804 Iteration 13 RMS(Cart)= 0.00000028 RMS(Int)= 0.00242804 ITry= 2 IFail=0 DXMaxC= 5.09D+00 DCOld= 5.36D+00 DXMaxT= 2.07D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.19894840 RMS(Int)= 0.28627507 Iteration 2 RMS(Cart)= 0.11385572 RMS(Int)= 0.24635360 Iteration 3 RMS(Cart)= 0.12330974 RMS(Int)= 0.20908039 Iteration 4 RMS(Cart)= 0.11884003 RMS(Int)= 0.17449832 Iteration 5 RMS(Cart)= 0.15526695 RMS(Int)= 0.14312556 Iteration 6 RMS(Cart)= 0.17945228 RMS(Int)= 0.11207480 Iteration 7 RMS(Cart)= 0.18597338 RMS(Int)= 0.08091971 Iteration 8 RMS(Cart)= 0.19009600 RMS(Int)= 0.04984529 Iteration 9 RMS(Cart)= 0.19329615 RMS(Int)= 0.01923336 Iteration 10 RMS(Cart)= 0.11546204 RMS(Int)= 0.00286206 Iteration 11 RMS(Cart)= 0.00425772 RMS(Int)= 0.00204524 Iteration 12 RMS(Cart)= 0.00000446 RMS(Int)= 0.00204524 Iteration 13 RMS(Cart)= 0.00000000 RMS(Int)= 0.00204524 ITry= 3 IFail=0 DXMaxC= 4.78D+00 DCOld= 5.09D+00 DXMaxT= 2.07D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.19163947 RMS(Int)= 0.26436761 Iteration 2 RMS(Cart)= 0.11329819 RMS(Int)= 0.22489734 Iteration 3 RMS(Cart)= 0.12355757 RMS(Int)= 0.18779940 Iteration 4 RMS(Cart)= 0.11611028 RMS(Int)= 0.15402239 Iteration 5 RMS(Cart)= 0.16610501 RMS(Int)= 0.12281637 Iteration 6 RMS(Cart)= 0.18160898 RMS(Int)= 0.09169667 Iteration 7 RMS(Cart)= 0.18707130 RMS(Int)= 0.06056693 Iteration 8 RMS(Cart)= 0.19129340 RMS(Int)= 0.02963952 Iteration 9 RMS(Cart)= 0.18175501 RMS(Int)= 0.00503735 Iteration 10 RMS(Cart)= 0.00950001 RMS(Int)= 0.00169038 Iteration 11 RMS(Cart)= 0.00002343 RMS(Int)= 0.00169035 Iteration 12 RMS(Cart)= 0.00000000 RMS(Int)= 0.00169035 ITry= 4 IFail=0 DXMaxC= 4.45D+00 DCOld= 4.78D+00 DXMaxT= 2.07D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.18489567 RMS(Int)= 0.24259218 Iteration 2 RMS(Cart)= 0.11475249 RMS(Int)= 0.20348152 Iteration 3 RMS(Cart)= 0.12378233 RMS(Int)= 0.16660093 Iteration 4 RMS(Cart)= 0.11581954 RMS(Int)= 0.13360555 Iteration 5 RMS(Cart)= 0.17417285 RMS(Int)= 0.10255357 Iteration 6 RMS(Cart)= 0.18357278 RMS(Int)= 0.07138121 Iteration 7 RMS(Cart)= 0.18818244 RMS(Int)= 0.04031732 Iteration 8 RMS(Cart)= 0.19247470 RMS(Int)= 0.01030066 Iteration 9 RMS(Cart)= 0.05678320 RMS(Int)= 0.00143808 Iteration 10 RMS(Cart)= 0.00096608 RMS(Int)= 0.00136335 Iteration 11 RMS(Cart)= 0.00000026 RMS(Int)= 0.00136335 ITry= 5 IFail=0 DXMaxC= 4.10D+00 DCOld= 4.45D+00 DXMaxT= 2.07D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.17698889 RMS(Int)= 0.22099821 Iteration 2 RMS(Cart)= 0.11838694 RMS(Int)= 0.18211578 Iteration 3 RMS(Cart)= 0.12293472 RMS(Int)= 0.14561859 Iteration 4 RMS(Cart)= 0.12256397 RMS(Int)= 0.11323302 Iteration 5 RMS(Cart)= 0.17507073 RMS(Int)= 0.08222674 Iteration 6 RMS(Cart)= 0.18454108 RMS(Int)= 0.05110843 Iteration 7 RMS(Cart)= 0.18935917 RMS(Int)= 0.02030749 Iteration 8 RMS(Cart)= 0.12284619 RMS(Int)= 0.00234918 Iteration 9 RMS(Cart)= 0.00400989 RMS(Int)= 0.00106423 Iteration 10 RMS(Cart)= 0.00000380 RMS(Int)= 0.00106422 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106422 ITry= 6 IFail=0 DXMaxC= 3.73D+00 DCOld= 4.10D+00 DXMaxT= 2.07D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.16825546 RMS(Int)= 0.19954786 Iteration 2 RMS(Cart)= 0.12320072 RMS(Int)= 0.16080955 Iteration 3 RMS(Cart)= 0.11939521 RMS(Int)= 0.12498066 Iteration 4 RMS(Cart)= 0.13202348 RMS(Int)= 0.09285607 Iteration 5 RMS(Cart)= 0.17657268 RMS(Int)= 0.06188461 Iteration 6 RMS(Cart)= 0.18559135 RMS(Int)= 0.03088467 Iteration 7 RMS(Cart)= 0.18613643 RMS(Int)= 0.00489513 Iteration 8 RMS(Cart)= 0.00914508 RMS(Int)= 0.00079300 Iteration 9 RMS(Cart)= 0.00001924 RMS(Int)= 0.00079296 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079296 ITry= 7 IFail=0 DXMaxC= 3.35D+00 DCOld= 3.73D+00 DXMaxT= 2.07D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.15720820 RMS(Int)= 0.17824667 Iteration 2 RMS(Cart)= 0.12717109 RMS(Int)= 0.13958911 Iteration 3 RMS(Cart)= 0.11628080 RMS(Int)= 0.10437731 Iteration 4 RMS(Cart)= 0.14202437 RMS(Int)= 0.07251579 Iteration 5 RMS(Cart)= 0.17824706 RMS(Int)= 0.04159667 Iteration 6 RMS(Cart)= 0.18663884 RMS(Int)= 0.01126380 Iteration 7 RMS(Cart)= 0.06433782 RMS(Int)= 0.00077815 Iteration 8 RMS(Cart)= 0.00103683 RMS(Int)= 0.00054955 Iteration 9 RMS(Cart)= 0.00000027 RMS(Int)= 0.00054955 ITry= 8 IFail=0 DXMaxC= 2.96D+00 DCOld= 3.35D+00 DXMaxT= 2.07D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54486 0.00016 0.00019 0.00001 0.00041 2.54527 R2 2.75603 0.00031 -0.00022 -0.00160 -0.00013 2.75591 R3 2.05692 0.00009 0.00043 0.00094 0.00071 2.05763 R4 2.78544 -0.00024 -0.00131 -0.00272 -0.00246 2.78297 R5 2.05828 0.00028 0.00161 0.00261 0.00239 2.06067 R6 2.80932 0.00070 0.00148 -0.00039 0.00079 2.81011 R7 2.53725 0.00095 0.00107 0.00152 0.00152 2.53878 R8 2.54483 0.00016 0.00022 0.00005 0.00060 2.54543 R9 2.05877 0.00027 0.00142 0.00231 0.00211 2.06088 R10 2.78527 0.00007 -0.00122 -0.00207 -0.00202 2.78325 R11 2.05626 0.00024 0.00141 0.00184 0.00196 2.05822 R12 2.53522 0.00152 0.00342 0.00323 0.00439 2.53961 R13 2.04399 -0.00008 0.00409 0.00745 0.00632 2.05031 R14 2.04140 0.00010 -0.00198 -0.00002 -0.00198 2.03942 R15 5.29963 -0.00018 -0.28338 -0.44358 -0.41645 4.88318 R16 2.03873 0.00031 0.00096 0.00110 0.00128 2.04001 R17 2.03900 0.00081 0.00563 0.00798 0.00802 2.04701 R18 2.65691 -0.00001 0.00064 0.00293 0.00152 2.65843 R19 2.65504 -0.00009 0.00026 0.00222 0.00093 2.65597 A1 2.10573 0.00006 0.00019 0.00059 -0.00031 2.10542 A2 2.12994 -0.00003 0.00000 -0.00101 0.00000 2.12993 A3 2.04749 -0.00003 -0.00017 0.00056 0.00029 2.04778 A4 2.12964 -0.00002 0.00245 0.00698 0.00297 2.13261 A5 2.12216 0.00005 -0.00145 -0.00382 -0.00181 2.12035 A6 2.03139 -0.00004 -0.00102 -0.00317 -0.00119 2.03020 A7 2.04169 -0.00002 0.00274 0.00970 0.00321 2.04490 A8 2.10069 -0.00024 -0.00329 -0.00716 -0.00421 2.09648 A9 2.14081 0.00027 0.00053 -0.00253 0.00100 2.14180 A10 2.12138 0.00008 -0.00073 -0.00387 -0.00128 2.12010 A11 2.13147 -0.00024 0.00040 0.00467 0.00054 2.13201 A12 2.03032 0.00015 0.00035 -0.00071 0.00075 2.03107 A13 2.10491 0.00012 0.00136 0.00179 0.00139 2.10630 A14 2.04773 -0.00003 -0.00026 0.00021 0.00002 2.04775 A15 2.13046 -0.00008 -0.00104 -0.00180 -0.00137 2.12909 A16 2.04056 0.00014 0.00385 0.00947 0.00441 2.04497 A17 2.14387 -0.00037 -0.00307 -0.00415 -0.00318 2.14069 A18 2.09874 0.00023 -0.00078 -0.00522 -0.00122 2.09752 A19 2.17555 -0.00155 -0.01976 -0.01765 -0.02507 2.15048 A20 2.14935 0.00101 0.00977 0.00705 0.01188 2.16123 A21 1.95828 0.00054 0.00996 0.01053 0.01311 1.97138 A22 1.95350 0.00065 0.01602 0.09671 0.04503 1.99854 A23 2.15417 -0.00003 0.00171 0.00076 0.00187 2.15604 A24 2.15632 0.00019 0.00059 -0.00092 0.00024 2.15656 A25 1.97214 -0.00010 -0.00179 0.00095 -0.00158 1.97056 A26 2.41507 0.00006 -0.00630 -0.01093 -0.00958 2.40549 A27 2.03961 0.00046 -0.01638 0.00792 -0.01400 2.02560 D1 0.01662 -0.00006 -0.01853 -0.01796 -0.02392 -0.00729 D2 -3.12743 -0.00025 -0.02368 -0.02310 -0.03062 3.12513 D3 -3.13322 0.00011 -0.00498 0.00344 -0.00394 -3.13716 D4 0.00591 -0.00009 -0.01014 -0.00170 -0.01065 -0.00474 D5 0.06096 -0.00018 -0.04592 -0.07466 -0.06831 -0.00735 D6 -3.09434 0.00018 -0.02687 -0.05886 -0.04451 -3.13885 D7 -3.07276 -0.00034 -0.05885 -0.09507 -0.08737 3.12306 D8 0.05512 0.00002 -0.03980 -0.07927 -0.06357 -0.00845 D9 -0.13277 0.00031 0.10021 0.17193 0.15176 0.01899 D10 3.00767 -0.00010 0.09542 0.18321 0.15038 -3.12514 D11 3.01116 0.00050 0.10511 0.17682 0.15815 -3.11388 D12 -0.13158 0.00009 0.10033 0.18811 0.15676 0.02518 D13 0.17034 -0.00028 -0.11747 -0.23114 -0.18679 -0.01646 D14 -2.96596 -0.00017 -0.11734 -0.25225 -0.19300 3.12423 D15 -2.97008 0.00014 -0.11255 -0.24270 -0.18536 3.12774 D16 0.17681 0.00025 -0.11243 -0.26381 -0.19157 -0.01476 D17 0.02713 -0.00076 -0.02662 -0.03434 -0.03692 -0.00979 D18 3.13034 0.00133 0.01135 -0.00725 0.00917 3.13952 D19 -3.11568 -0.00120 -0.03167 -0.02239 -0.03839 3.12912 D20 -0.01247 0.00090 0.00630 0.00470 0.00771 -0.00475 D21 3.12036 0.00036 0.03104 0.01676 0.03609 -3.12674 D22 -0.00685 -0.00001 0.01107 0.00018 0.01114 0.00429 D23 -0.01358 0.00018 0.02222 0.00172 0.02275 0.00917 D24 -3.14080 -0.00019 0.00225 -0.01486 -0.00219 3.14020 D25 -0.10345 0.00006 0.06070 0.15271 0.10652 0.00307 D26 3.03298 -0.00004 0.06057 0.17325 0.11256 -3.13764 D27 3.04541 -0.00011 0.05231 0.13842 0.09384 3.13925 D28 -0.10134 -0.00021 0.05217 0.15896 0.09988 -0.00145 D29 -0.03674 0.00059 0.03921 0.03072 0.04841 0.01167 D30 3.10918 0.00072 0.04463 0.04948 0.05946 -3.11454 D31 3.11032 0.00071 0.03933 0.00888 0.04200 -3.13086 D32 -0.02694 0.00083 0.04475 0.02764 0.05306 0.02612 D33 2.50447 -0.00036 -0.87792 -1.31329 -1.27191 1.23256 D34 -0.64104 -0.00048 -0.88280 -1.33026 -1.28188 -1.92292 D35 -0.82194 -0.00036 0.59252 0.34162 0.69501 -0.12693 D36 2.03943 -0.00011 -0.02788 -0.09301 -0.05579 1.98364 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 2.957213 0.001800 NO RMS Displacement 0.872312 0.001200 NO Predicted change in Energy=-9.553371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824206 -1.191351 -0.019234 2 6 0 -1.780574 -1.353857 0.816563 3 6 0 -0.802004 -0.282249 1.067288 4 6 0 -2.189012 1.108873 -0.520670 5 6 0 -3.031849 0.075559 -0.711080 6 1 0 -3.548556 -1.984041 -0.199675 7 1 0 -1.620583 -2.289877 1.352632 8 1 0 -2.339818 2.066241 -1.020724 9 1 0 -3.894272 0.148720 -1.372250 10 6 0 -1.022726 1.014553 0.373824 11 6 0 -0.210011 2.072186 0.538079 12 1 0 0.667116 2.054205 1.176439 13 6 0 0.234442 -0.495884 1.894955 14 1 0 0.401128 -1.427860 2.413626 15 1 0 0.986896 0.250897 2.117500 16 1 0 -0.365594 3.028889 0.063512 17 16 0 2.340026 -0.155273 -0.865577 18 8 0 2.615617 0.612725 0.280397 19 8 0 2.745117 -0.201557 -2.210615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346898 0.000000 3 C 2.469069 1.472687 0.000000 4 C 2.438430 2.831970 2.525990 0.000000 5 C 1.458364 2.437747 2.874514 1.346985 0.000000 6 H 1.088852 2.134393 3.470568 3.393747 2.184141 7 H 2.130138 1.090459 2.186793 3.922229 3.441783 8 H 3.442313 3.922428 3.498581 1.090572 2.130165 9 H 2.184372 3.393576 3.962223 2.134244 1.089162 10 C 2.875037 2.525811 1.487047 1.472833 2.468866 11 C 4.218446 3.779152 2.484730 2.442410 3.675553 12 H 4.914530 4.211364 2.762109 3.454171 4.600012 13 C 3.674659 2.441175 1.343462 3.779367 4.217418 14 H 4.046916 2.704794 2.138358 4.664112 4.879486 15 H 4.601110 3.453485 2.141810 4.216925 4.917511 16 H 4.884879 4.666660 3.487357 2.711564 4.053525 17 S 5.334703 4.609289 3.691130 4.714786 5.379052 18 O 5.739002 4.845763 3.619435 4.896155 5.758945 19 O 6.066235 5.565383 4.830448 5.377617 5.974842 6 7 8 9 10 6 H 0.000000 7 H 2.494048 0.000000 8 H 4.305804 5.012572 0.000000 9 H 2.458276 4.305973 2.493348 0.000000 10 C 3.962359 3.497822 2.187587 3.470478 0.000000 11 C 5.305011 4.656265 2.639314 4.574152 1.343902 12 H 5.997751 4.912806 3.724154 5.561740 2.140242 13 C 4.573091 2.636976 4.657518 5.304377 2.485102 14 H 4.768510 2.440512 5.613936 5.938765 3.486193 15 H 5.561885 3.720148 4.920462 6.001216 2.768060 16 H 5.943903 5.614811 2.449452 4.775809 2.141416 17 S 6.201872 5.016315 5.182676 6.262236 3.769975 18 O 6.706019 5.245968 5.325595 6.732399 3.661658 19 O 6.843351 6.009755 5.693444 6.701271 4.728096 11 12 13 14 15 11 C 0.000000 12 H 1.084978 0.000000 13 C 2.938304 2.684479 0.000000 14 H 4.017647 3.704883 1.079529 0.000000 15 H 2.691514 2.059072 1.083233 1.802509 0.000000 16 H 1.079213 1.804191 4.017244 5.096421 3.710166 17 S 3.665312 3.442419 3.488558 4.016463 3.300709 18 O 3.190705 2.584069 3.083149 3.690341 2.481653 19 O 4.632279 4.569320 4.821392 5.327449 4.693467 16 17 18 19 16 H 0.000000 17 S 4.280475 0.000000 18 O 3.843502 1.406778 0.000000 19 O 5.028315 1.405478 2.623922 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 -2.859217 -0.031502 -1.228811 2 6 0 -2.004982 -1.040836 -0.972566 3 6 0 -1.029661 -0.982553 0.129322 4 6 0 -2.004134 1.293203 0.631278 5 6 0 -2.855614 1.172162 -0.405400 6 1 0 -3.582109 -0.078926 -2.041693 7 1 0 -2.005930 -1.953268 -1.569700 8 1 0 -1.999753 2.181630 1.263755 9 1 0 -3.570781 1.953534 -0.658907 10 6 0 -1.036782 0.238230 0.978408 11 6 0 -0.208400 0.398802 2.024387 12 1 0 0.528805 -0.341235 2.317733 13 6 0 -0.183976 -2.005797 0.335915 14 1 0 -0.174816 -2.902519 -0.265076 15 1 0 0.555716 -2.020971 1.127129 16 1 0 -0.213582 1.265535 2.667386 17 16 0 2.424230 0.149553 -0.513652 18 8 0 2.522440 -0.572006 0.689981 19 8 0 3.073980 1.228645 -1.137154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5482517 0.5323768 0.5236748 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.4707981070 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990229 0.113377 0.008285 -0.080774 Ang= 16.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139976585427E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116783 0.000289325 0.000228791 2 6 -0.000490687 -0.000418108 0.000130112 3 6 0.000001279 -0.000044479 0.000158566 4 6 -0.000527653 -0.000021889 0.000006695 5 6 -0.000268174 0.000151380 0.000133562 6 1 0.000163773 -0.000011606 -0.000166778 7 1 0.000051178 0.000076085 -0.000350068 8 1 0.000159674 -0.000232953 -0.000048880 9 1 0.000248265 -0.000091673 0.000008408 10 6 0.000247687 0.000847636 -0.000281575 11 6 -0.000638514 -0.000336722 0.001421480 12 1 0.000078668 0.000169650 -0.000623285 13 6 -0.001194866 -0.000510591 0.000988898 14 1 0.000062488 0.000155781 -0.000185128 15 1 0.000686603 0.000216062 -0.000292498 16 1 0.000212856 -0.000426815 -0.000548134 17 16 0.000769353 -0.000914661 -0.001474785 18 8 0.000568780 0.000971065 0.001102723 19 8 -0.000013928 0.000132515 -0.000208102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474785 RMS 0.000515898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003672289 RMS 0.000892764 Search for a local minimum. Step number 13 out of a maximum of 92 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 7 12 13 DE= -5.34D-04 DEPred=-9.55D-04 R= 5.59D-01 TightC=F SS= 1.41D+00 RLast= 2.06D+00 DXNew= 3.4869D-01 6.1778D+00 Trust test= 5.59D-01 RLast= 2.06D+00 DXMaxT set to 3.49D-01 ITU= 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00010 0.00122 0.00460 0.01443 0.01489 Eigenvalues --- 0.01638 0.01884 0.01931 0.02067 0.02176 Eigenvalues --- 0.02224 0.02430 0.02773 0.02827 0.03394 Eigenvalues --- 0.04789 0.05669 0.09593 0.15986 0.15998 Eigenvalues --- 0.15999 0.16000 0.16004 0.16017 0.16044 Eigenvalues --- 0.17376 0.17881 0.22012 0.22495 0.24457 Eigenvalues --- 0.25047 0.25162 0.25817 0.33839 0.34174 Eigenvalues --- 0.34796 0.34850 0.34892 0.34989 0.35273 Eigenvalues --- 0.35931 0.36026 0.36325 0.36727 0.37361 Eigenvalues --- 0.53107 0.54827 0.56334 0.58896 1.16455 Eigenvalues --- 1.17856 Eigenvalue 1 is 9.65D-05 Eigenvector: D14 D16 D35 D13 D15 1 0.32110 0.31880 -0.29114 0.26984 0.26754 D26 R15 D34 D28 A22 1 -0.26481 0.25466 0.22623 -0.22496 -0.22003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.71389672D-04. DidBck=T Rises=T En-DIIS coefs: 0.53221 0.46779 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.45170631 RMS(Int)= 0.12205458 Iteration 2 RMS(Cart)= 0.44931650 RMS(Int)= 0.06282683 Iteration 3 RMS(Cart)= 0.21674096 RMS(Int)= 0.02130268 Iteration 4 RMS(Cart)= 0.09616532 RMS(Int)= 0.00407647 Iteration 5 RMS(Cart)= 0.00442926 RMS(Int)= 0.00350843 Iteration 6 RMS(Cart)= 0.00000393 RMS(Int)= 0.00350843 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00350843 Iteration 1 RMS(Cart)= 0.44178360 RMS(Int)= 0.11023254 Iteration 2 RMS(Cart)= 0.42700687 RMS(Int)= 0.05781529 Iteration 3 RMS(Cart)= 0.19234669 RMS(Int)= 0.01952421 Iteration 4 RMS(Cart)= 0.08970301 RMS(Int)= 0.00307999 Iteration 5 RMS(Cart)= 0.00363772 RMS(Int)= 0.00260869 Iteration 6 RMS(Cart)= 0.00000242 RMS(Int)= 0.00260869 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00260869 ITry= 2 IFail=0 DXMaxC= 3.75D+00 DCOld= 3.95D+00 DXMaxT= 3.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.42675534 RMS(Int)= 0.09982702 Iteration 2 RMS(Cart)= 0.37524491 RMS(Int)= 0.05230127 Iteration 3 RMS(Cart)= 0.18235196 RMS(Int)= 0.01722885 Iteration 4 RMS(Cart)= 0.08079987 RMS(Int)= 0.00222496 Iteration 5 RMS(Cart)= 0.00284592 RMS(Int)= 0.00183053 Iteration 6 RMS(Cart)= 0.00000146 RMS(Int)= 0.00183053 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00183053 ITry= 3 IFail=0 DXMaxC= 3.53D+00 DCOld= 3.75D+00 DXMaxT= 3.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.40955839 RMS(Int)= 0.09124564 Iteration 2 RMS(Cart)= 0.31034708 RMS(Int)= 0.04872263 Iteration 3 RMS(Cart)= 0.17938206 RMS(Int)= 0.01605934 Iteration 4 RMS(Cart)= 0.07732862 RMS(Int)= 0.00161400 Iteration 5 RMS(Cart)= 0.00249852 RMS(Int)= 0.00117398 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00117398 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117398 ITry= 4 IFail=0 DXMaxC= 3.28D+00 DCOld= 3.53D+00 DXMaxT= 3.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.38877468 RMS(Int)= 0.08475209 Iteration 2 RMS(Cart)= 0.25365953 RMS(Int)= 0.04638023 Iteration 3 RMS(Cart)= 0.17821594 RMS(Int)= 0.01497048 Iteration 4 RMS(Cart)= 0.07342349 RMS(Int)= 0.00115777 Iteration 5 RMS(Cart)= 0.00218305 RMS(Int)= 0.00064240 Iteration 6 RMS(Cart)= 0.00000088 RMS(Int)= 0.00064240 ITry= 5 IFail=0 DXMaxC= 3.01D+00 DCOld= 3.28D+00 DXMaxT= 3.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.35251063 RMS(Int)= 0.08019583 Iteration 2 RMS(Cart)= 0.21499744 RMS(Int)= 0.04471249 Iteration 3 RMS(Cart)= 0.17849630 RMS(Int)= 0.01382613 Iteration 4 RMS(Cart)= 0.06838821 RMS(Int)= 0.00085490 Iteration 5 RMS(Cart)= 0.00186030 RMS(Int)= 0.00026194 Iteration 6 RMS(Cart)= 0.00000066 RMS(Int)= 0.00026194 ITry= 6 IFail=0 DXMaxC= 2.72D+00 DCOld= 3.01D+00 DXMaxT= 3.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54527 -0.00020 -0.00019 0.00084 0.00060 2.54586 R2 2.75591 -0.00036 0.00006 0.00073 0.00056 2.75647 R3 2.05763 -0.00007 -0.00033 0.00024 -0.00021 2.05742 R4 2.78297 0.00053 0.00115 -0.00306 -0.00014 2.78283 R5 2.06067 -0.00023 -0.00112 0.00122 -0.00051 2.06016 R6 2.81011 0.00069 -0.00037 0.00067 -0.00018 2.80993 R7 2.53878 -0.00001 -0.00071 -0.00045 -0.00094 2.53784 R8 2.54543 -0.00027 -0.00028 0.00209 0.00054 2.54597 R9 2.06088 -0.00020 -0.00099 0.00227 0.00015 2.06103 R10 2.78325 0.00037 0.00095 -0.00063 0.00027 2.78352 R11 2.05822 -0.00021 -0.00092 0.00115 -0.00034 2.05787 R12 2.53961 0.00023 -0.00205 0.00449 0.00019 2.53980 R13 2.05031 0.00042 -0.00296 0.01574 0.00492 2.05523 R14 2.03942 -0.00017 0.00093 0.00540 0.00363 2.04304 R15 4.88318 0.00109 0.19481 -0.33876 0.02543 4.90861 R16 2.04001 -0.00021 -0.00060 -0.00111 -0.00116 2.03886 R17 2.04701 0.00057 -0.00375 0.00969 0.00109 2.04811 R18 2.65843 0.00165 -0.00071 0.00241 0.00049 2.65892 R19 2.65597 0.00019 -0.00043 0.00119 0.00016 2.65613 A1 2.10542 0.00007 0.00015 -0.00518 -0.00231 2.10311 A2 2.12993 -0.00002 0.00000 0.00127 0.00060 2.13053 A3 2.04778 -0.00005 -0.00013 0.00380 0.00173 2.04951 A4 2.13261 0.00012 -0.00139 0.00334 0.00048 2.13309 A5 2.12035 -0.00014 0.00085 -0.00147 0.00001 2.12036 A6 2.03020 0.00002 0.00056 -0.00195 -0.00052 2.02968 A7 2.04490 -0.00012 -0.00150 -0.00028 -0.00197 2.04293 A8 2.09648 -0.00036 0.00197 -0.00420 0.00003 2.09651 A9 2.14180 0.00048 -0.00047 0.00445 0.00191 2.14372 A10 2.12010 -0.00019 0.00060 -0.00628 -0.00218 2.11791 A11 2.13201 0.00042 -0.00025 0.00471 0.00096 2.13296 A12 2.03107 -0.00023 -0.00035 0.00121 0.00060 2.03167 A13 2.10630 0.00001 -0.00065 -0.00110 -0.00166 2.10463 A14 2.04775 -0.00003 -0.00001 0.00220 0.00138 2.04913 A15 2.12909 0.00003 0.00064 -0.00139 0.00023 2.12932 A16 2.04497 -0.00049 -0.00206 -0.00719 -0.00685 2.03812 A17 2.14069 0.00174 0.00149 0.01531 0.00930 2.14999 A18 2.09752 -0.00125 0.00057 -0.00819 -0.00336 2.09417 A19 2.15048 0.00281 0.01173 0.02035 0.02141 2.17189 A20 2.16123 -0.00165 -0.00556 -0.01329 -0.01269 2.14854 A21 1.97138 -0.00116 -0.00613 -0.00866 -0.01096 1.96043 A22 1.99854 0.00367 -0.02107 0.42383 0.19085 2.18939 A23 2.15604 0.00004 -0.00087 0.00151 -0.00051 2.15553 A24 2.15656 -0.00002 -0.00011 -0.00477 -0.00289 2.15366 A25 1.97056 -0.00002 0.00074 0.00376 0.00222 1.97279 A26 2.40549 -0.00016 0.00448 -0.01570 -0.00337 2.40212 A27 2.02560 0.00236 0.00655 0.19137 0.10223 2.12784 D1 -0.00729 -0.00004 0.01119 0.01812 0.02033 0.01304 D2 3.12513 0.00008 0.01433 0.00562 0.01726 -3.14080 D3 -3.13716 -0.00016 0.00184 0.02984 0.01674 -3.12042 D4 -0.00474 -0.00004 0.00498 0.01733 0.01367 0.00893 D5 -0.00735 0.00005 0.03196 -0.12786 -0.03204 -0.03939 D6 -3.13885 -0.00007 0.02082 -0.09616 -0.02740 3.11694 D7 3.12306 0.00016 0.04087 -0.13906 -0.02862 3.09443 D8 -0.00845 0.00004 0.02974 -0.10736 -0.02398 -0.03242 D9 0.01899 -0.00007 -0.07099 0.28459 0.07143 0.09042 D10 -3.12514 -0.00016 -0.07034 0.27251 0.06602 -3.05912 D11 -3.11388 -0.00018 -0.07398 0.29648 0.07435 -3.03953 D12 0.02518 -0.00027 -0.07333 0.28441 0.06894 0.09412 D13 -0.01646 0.00018 0.08738 -0.46777 -0.14638 -0.16283 D14 3.12423 -0.00025 0.09028 -0.56358 -0.19156 2.93267 D15 3.12774 0.00027 0.08671 -0.45534 -0.14080 2.98694 D16 -0.01476 -0.00016 0.08962 -0.55114 -0.18598 -0.20074 D17 -0.00979 0.00015 0.01727 0.01440 0.02448 0.01469 D18 3.13952 -0.00041 -0.00429 -0.07090 -0.03972 3.09980 D19 3.12912 0.00006 0.01796 0.00162 0.01874 -3.13533 D20 -0.00475 -0.00050 -0.00361 -0.08369 -0.04546 -0.05022 D21 -3.12674 -0.00008 -0.01688 -0.00478 -0.01941 3.13704 D22 0.00429 0.00005 -0.00521 -0.03796 -0.02427 -0.01998 D23 0.00917 0.00006 -0.01064 -0.08543 -0.05351 -0.04434 D24 3.14020 0.00019 0.00103 -0.11861 -0.05837 3.08183 D25 0.00307 -0.00017 -0.04983 0.38468 0.14253 0.14560 D26 -3.13764 0.00025 -0.05266 0.47797 0.18618 -2.95146 D27 3.13925 -0.00004 -0.04390 0.30787 0.11001 -3.03393 D28 -0.00145 0.00038 -0.04672 0.40117 0.15365 0.15220 D29 0.01167 0.00064 -0.02264 -0.10324 -0.07408 -0.06242 D30 -3.11454 0.00093 -0.02782 0.03449 -0.01048 -3.12502 D31 -3.13086 0.00019 -0.01965 -0.20183 -0.12065 3.03167 D32 0.02612 0.00048 -0.02482 -0.06411 -0.05705 -0.03093 D33 1.23256 0.00311 0.59499 0.19313 0.69162 1.92418 D34 -1.92292 0.00284 0.59965 0.06881 0.63399 -1.28893 D35 -0.12693 0.00157 -0.32512 0.27840 -0.18592 -0.31285 D36 1.98364 -0.00026 0.02610 -0.12965 -0.03873 1.94491 Item Value Threshold Converged? Maximum Force 0.003672 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 2.715324 0.001800 NO RMS Displacement 0.711112 0.001200 NO Predicted change in Energy=-2.908508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.348094 -1.012272 0.350680 2 6 0 -2.270257 -1.310646 1.101828 3 6 0 -1.035816 -0.508939 1.057051 4 6 0 -2.239165 0.923262 -0.632570 5 6 0 -3.323027 0.126244 -0.560828 6 1 0 -4.266336 -1.595160 0.399935 7 1 0 -2.271088 -2.158060 1.787686 8 1 0 -2.205415 1.775256 -1.312634 9 1 0 -4.213373 0.307479 -1.161090 10 6 0 -1.061401 0.726425 0.229856 11 6 0 -0.101418 1.665685 0.280521 12 1 0 0.746421 1.642539 0.961302 13 6 0 0.045923 -0.897863 1.751409 14 1 0 0.078368 -1.794660 2.350379 15 1 0 0.992030 -0.369713 1.727098 16 1 0 -0.128847 2.570482 -0.310612 17 16 0 3.562133 0.661201 -0.962256 18 8 0 3.218494 1.236146 0.275124 19 8 0 4.182004 1.063492 -2.157887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.469602 1.472611 0.000000 4 C 2.437785 2.828329 2.520727 0.000000 5 C 1.458662 2.436678 2.872685 1.347272 0.000000 6 H 1.088739 2.134932 3.471014 3.393809 2.185436 7 H 2.130202 1.090190 2.186167 3.918317 3.440951 8 H 3.441314 3.918752 3.492981 1.090651 2.129203 9 H 2.185383 3.393350 3.960246 2.134483 1.088979 10 C 2.875174 2.524147 1.486952 1.472974 2.469888 11 C 4.209190 3.773188 2.491001 2.440264 3.668311 12 H 4.917920 4.223907 2.795424 3.459987 4.601786 13 C 3.673484 2.440704 1.342965 3.771137 4.212488 14 H 4.043707 2.703551 2.137097 4.653605 4.871805 15 H 4.598269 3.452365 2.140211 4.204811 4.909204 16 H 4.861788 4.652287 3.489402 2.696374 4.029850 17 S 7.230183 6.493488 5.156352 5.816565 6.917568 18 O 6.941266 6.107043 4.664320 5.541467 6.687466 19 O 8.203907 7.608807 6.327243 6.601339 7.730105 6 7 8 9 10 6 H 0.000000 7 H 2.494740 0.000000 8 H 4.305809 5.008720 0.000000 9 H 2.461634 4.306580 2.491832 0.000000 10 C 3.961097 3.494342 2.188171 3.470615 0.000000 11 C 5.290928 4.647585 2.641392 4.564114 1.344003 12 H 5.993794 4.922685 3.728503 5.557561 2.154646 13 C 4.572558 2.637794 4.647843 5.298783 2.485880 14 H 4.766601 2.443077 5.601574 5.930298 3.485908 15 H 5.559990 3.721531 4.905560 5.991363 2.767639 16 H 5.914073 5.599211 2.438969 4.746350 2.135956 17 S 8.260246 7.038245 5.884599 7.786086 4.775192 18 O 8.003409 6.629026 5.677184 7.626125 4.310380 19 O 9.218749 8.221213 6.482299 8.488081 5.771329 11 12 13 14 15 11 C 0.000000 12 H 1.087579 0.000000 13 C 2.959222 2.751110 0.000000 14 H 4.036164 3.766984 1.078918 0.000000 15 H 2.725997 2.167009 1.083813 1.803810 0.000000 16 H 1.081133 1.801371 4.038798 5.116471 3.748783 17 S 3.996885 3.548427 4.707270 5.398280 3.860161 18 O 3.347589 2.597526 4.098611 4.832480 3.105504 19 O 4.965499 4.676309 6.019690 6.733003 5.227152 16 17 18 19 16 H 0.000000 17 S 4.206344 0.000000 18 O 3.650786 1.407040 0.000000 19 O 4.926143 1.405564 2.622538 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.828465 -0.018399 -0.671005 2 6 0 -3.018098 -1.076196 -0.472627 3 6 0 -1.663607 -0.933415 0.087328 4 6 0 -2.162481 1.534997 0.197475 5 6 0 -3.377786 1.330507 -0.346913 6 1 0 -4.836584 -0.128740 -1.067079 7 1 0 -3.338069 -2.091021 -0.709824 8 1 0 -1.811328 2.538494 0.440796 9 1 0 -4.064906 2.150744 -0.549287 10 6 0 -1.259082 0.423542 0.541261 11 6 0 -0.158550 0.655428 1.277062 12 1 0 0.503637 -0.120331 1.654599 13 6 0 -0.856252 -2.002646 0.179405 14 1 0 -1.136337 -2.990627 -0.151516 15 1 0 0.161949 -1.951424 0.547227 16 1 0 0.126330 1.640721 1.618952 17 16 0 3.396449 -0.069385 -0.399757 18 8 0 2.926409 -0.565140 0.830303 19 8 0 4.323349 0.887569 -0.847761 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0435840 0.3441568 0.3202651 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.3727267238 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997077 0.062333 0.002790 0.044091 Ang= 8.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138727636956E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369909 0.000470700 0.000353747 2 6 -0.001587308 0.000097812 0.000875712 3 6 0.000275596 0.001028836 0.001092017 4 6 -0.000990813 0.000609541 -0.000976954 5 6 0.000123863 0.000341344 0.000487654 6 1 0.000360678 -0.000239156 -0.000508478 7 1 0.000059292 -0.000171004 -0.000314573 8 1 0.000188361 -0.000314061 0.000039733 9 1 0.000556572 -0.000664896 -0.000503423 10 6 0.001083420 0.000578413 0.000487845 11 6 -0.001527899 0.001719466 0.003723615 12 1 -0.000454006 -0.002166894 -0.003271881 13 6 0.003215742 -0.001195966 -0.003921967 14 1 -0.000324859 0.000656215 0.001013957 15 1 -0.001409356 0.000396504 0.001474872 16 1 0.000678047 -0.000965563 -0.000276634 17 16 0.000319549 0.000599483 -0.000018409 18 8 -0.000834057 -0.000495149 0.000325725 19 8 -0.000102732 -0.000285626 -0.000082559 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921967 RMS 0.001207609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002705327 RMS 0.000895163 Search for a local minimum. Step number 14 out of a maximum of 92 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 13 14 DE= 1.25D-04 DEPred=-2.91D-03 R=-4.29D-02 Trust test=-4.29D-02 RLast= 1.11D+00 DXMaxT set to 1.74D-01 ITU= -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00021 0.00154 0.00539 0.01488 0.01495 Eigenvalues --- 0.01646 0.01909 0.01934 0.02071 0.02186 Eigenvalues --- 0.02252 0.02435 0.02801 0.02848 0.03592 Eigenvalues --- 0.04805 0.05732 0.09570 0.15986 0.15991 Eigenvalues --- 0.15998 0.16000 0.16009 0.16017 0.16039 Eigenvalues --- 0.17403 0.18070 0.22007 0.22449 0.24357 Eigenvalues --- 0.25040 0.25160 0.26307 0.33824 0.34148 Eigenvalues --- 0.34796 0.34848 0.34892 0.34986 0.35239 Eigenvalues --- 0.35929 0.36037 0.36414 0.36719 0.37598 Eigenvalues --- 0.53077 0.54823 0.56355 0.59054 1.16457 Eigenvalues --- 1.17856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.94660439D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.01880 0.52848 0.45272 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.35965665 RMS(Int)= 0.04401857 Iteration 2 RMS(Cart)= 0.12313776 RMS(Int)= 0.00298114 Iteration 3 RMS(Cart)= 0.00710993 RMS(Int)= 0.00047116 Iteration 4 RMS(Cart)= 0.00002100 RMS(Int)= 0.00047107 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54586 -0.00025 -0.00077 -0.00049 -0.00089 2.54497 R2 2.75647 0.00010 -0.00050 -0.00056 -0.00054 2.75593 R3 2.05742 -0.00020 -0.00011 -0.00037 -0.00048 2.05694 R4 2.78283 0.00071 0.00125 0.00234 0.00346 2.78629 R5 2.06016 -0.00007 -0.00058 -0.00073 -0.00131 2.05885 R6 2.80993 -0.00091 -0.00018 0.00206 0.00137 2.81130 R7 2.53784 0.00049 0.00023 0.00045 0.00069 2.53852 R8 2.54597 -0.00046 -0.00080 -0.00072 -0.00136 2.54461 R9 2.06103 -0.00026 -0.00110 -0.00088 -0.00199 2.05905 R10 2.78352 0.00045 0.00065 0.00165 0.00197 2.78549 R11 2.05787 -0.00029 -0.00055 -0.00073 -0.00128 2.05659 R12 2.53980 -0.00247 -0.00217 -0.00082 -0.00299 2.53680 R13 2.05523 -0.00269 -0.00768 -0.00313 -0.01082 2.04441 R14 2.04304 -0.00067 -0.00266 -0.00098 -0.00364 2.03941 R15 4.90861 -0.00062 0.16358 0.11111 0.27470 5.18331 R16 2.03886 0.00001 0.00055 -0.00025 0.00030 2.03916 R17 2.04811 -0.00107 -0.00470 -0.00250 -0.00720 2.04091 R18 2.65892 0.00001 -0.00117 -0.00053 -0.00170 2.65722 R19 2.65613 -0.00006 -0.00058 -0.00051 -0.00109 2.65504 A1 2.10311 0.00052 0.00240 0.00162 0.00372 2.10683 A2 2.13053 -0.00020 -0.00059 -0.00042 -0.00093 2.12961 A3 2.04951 -0.00031 -0.00183 -0.00109 -0.00284 2.04667 A4 2.13309 -0.00056 -0.00182 0.00009 -0.00268 2.13041 A5 2.12036 0.00021 0.00081 -0.00034 0.00089 2.12125 A6 2.02968 0.00035 0.00105 0.00036 0.00184 2.03151 A7 2.04293 -0.00025 0.00047 0.00125 -0.00012 2.04281 A8 2.09651 0.00152 0.00188 0.00108 0.00389 2.10040 A9 2.14372 -0.00127 -0.00233 -0.00237 -0.00377 2.13995 A10 2.11791 0.00054 0.00272 0.00054 0.00382 2.12173 A11 2.13296 -0.00082 -0.00118 0.00052 -0.00210 2.13086 A12 2.03167 0.00031 -0.00093 -0.00074 -0.00111 2.03056 A13 2.10463 0.00019 0.00100 0.00098 0.00149 2.10613 A14 2.04913 -0.00017 -0.00136 -0.00094 -0.00207 2.04706 A15 2.12932 -0.00001 0.00039 0.00003 0.00065 2.12998 A16 2.03812 0.00091 0.00473 0.00295 0.00528 2.04340 A17 2.14999 -0.00271 -0.00768 -0.00298 -0.00991 2.14007 A18 2.09417 0.00183 0.00385 0.00079 0.00537 2.09954 A19 2.17189 -0.00229 -0.00966 0.00235 -0.00780 2.16409 A20 2.14854 0.00139 0.00707 -0.00035 0.00623 2.15477 A21 1.96043 0.00103 0.00482 -0.00050 0.00383 1.96426 A22 2.18939 0.00025 -0.20765 -0.02363 -0.23128 1.95811 A23 2.15553 0.00007 -0.00034 0.00008 -0.00046 2.15507 A24 2.15366 0.00015 0.00273 0.00120 0.00374 2.15740 A25 1.97279 -0.00010 -0.00147 -0.00042 -0.00209 1.97070 A26 2.40212 0.00081 0.00764 0.00415 0.01179 2.41392 A27 2.12784 0.00017 -0.09397 0.00015 -0.09382 2.03401 D1 0.01304 -0.00030 -0.00912 0.00243 -0.00660 0.00644 D2 -3.14080 0.00037 -0.00307 0.01332 0.01036 -3.13044 D3 -3.12042 -0.00076 -0.01464 -0.01382 -0.02846 3.13431 D4 0.00893 -0.00009 -0.00859 -0.00293 -0.01150 -0.00257 D5 -0.03939 -0.00006 0.06237 0.01328 0.07562 0.03623 D6 3.11694 -0.00054 0.04703 0.00767 0.05462 -3.11163 D7 3.09443 0.00038 0.06764 0.02880 0.09648 -3.09227 D8 -0.03242 -0.00010 0.05230 0.02319 0.07548 0.04306 D9 0.09042 0.00038 -0.13880 -0.03691 -0.17558 -0.08516 D10 -3.05912 0.00057 -0.13286 -0.04222 -0.17503 3.04904 D11 -3.03953 -0.00027 -0.14455 -0.04727 -0.19171 3.05195 D12 0.09412 -0.00008 -0.13861 -0.05258 -0.19116 -0.09704 D13 -0.16283 -0.00020 0.22819 0.05447 0.28263 0.11980 D14 2.93267 0.00064 0.27533 0.07338 0.34860 -3.00192 D15 2.98694 -0.00041 0.22207 0.05991 0.28203 -3.01422 D16 -0.20074 0.00043 0.26921 0.07883 0.34800 0.14726 D17 0.01469 -0.00117 -0.00731 -0.00060 -0.00787 0.00682 D18 3.09980 0.00142 0.03482 0.01943 0.05428 -3.12910 D19 -3.13533 -0.00096 -0.00101 -0.00621 -0.00726 3.14059 D20 -0.05022 0.00163 0.04112 0.01382 0.05489 0.00467 D21 3.13704 -0.00032 0.00271 -0.00221 0.00038 3.13742 D22 -0.01998 0.00018 0.01877 0.00365 0.02237 0.00239 D23 -0.04434 0.00037 0.04220 0.00787 0.04996 0.00562 D24 3.08183 0.00087 0.05826 0.01373 0.07196 -3.12940 D25 0.14560 -0.00019 -0.18808 -0.04199 -0.23000 -0.08440 D26 -2.95146 -0.00087 -0.23364 -0.06016 -0.29393 3.03780 D27 -3.03393 0.00048 -0.15042 -0.03235 -0.18275 3.06651 D28 0.15220 -0.00021 -0.19598 -0.05052 -0.24668 -0.09448 D29 -0.06242 0.00132 0.05077 0.00783 0.05867 -0.00374 D30 -3.12502 -0.00096 -0.01663 -0.01750 -0.03407 3.12409 D31 3.03167 0.00215 0.09937 0.02737 0.12668 -3.12483 D32 -0.03093 -0.00013 0.03196 0.00205 0.03394 0.00300 D33 1.92418 -0.00151 -0.10280 0.35544 0.25266 2.17684 D34 -1.28893 0.00059 -0.04174 0.37835 0.33660 -0.95233 D35 -0.31285 0.00010 -0.13222 -0.09389 -0.22611 -0.53896 D36 1.94491 -0.00008 0.06326 0.02445 0.08771 2.03262 Item Value Threshold Converged? Maximum Force 0.002705 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 1.546737 0.001800 NO RMS Displacement 0.459091 0.001200 NO Predicted change in Energy=-5.974921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181920 -1.097314 0.082763 2 6 0 -2.246407 -1.388518 1.006734 3 6 0 -1.114988 -0.485462 1.286654 4 6 0 -2.075070 0.987403 -0.527517 5 6 0 -3.105222 0.135948 -0.691860 6 1 0 -4.013207 -1.767650 -0.127974 7 1 0 -2.284886 -2.310634 1.585717 8 1 0 -2.001202 1.910807 -1.101185 9 1 0 -3.905987 0.329016 -1.403128 10 6 0 -0.982149 0.719714 0.424634 11 6 0 0.086021 1.531232 0.475030 12 1 0 0.927448 1.383041 1.138693 13 6 0 -0.261222 -0.757330 2.287504 14 1 0 -0.344842 -1.626398 2.921649 15 1 0 0.577373 -0.127605 2.545596 16 1 0 0.203626 2.399806 -0.154602 17 16 0 3.266495 0.751916 -1.521744 18 8 0 3.309464 1.274132 -0.216880 19 8 0 3.507814 1.188793 -2.835094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346739 0.000000 3 C 2.468993 1.474440 0.000000 4 C 2.437951 2.833422 2.526322 0.000000 5 C 1.458376 2.438602 2.874317 1.346550 0.000000 6 H 1.088485 2.133750 3.470570 3.392098 2.183139 7 H 2.129715 1.089495 2.188458 3.922604 3.441812 8 H 3.441602 3.922881 3.497036 1.089600 2.129913 9 H 2.183246 3.392869 3.960805 2.133642 1.088303 10 C 2.873579 2.526228 1.487675 1.474016 2.468760 11 C 4.212192 3.774635 2.483589 2.443596 3.673211 12 H 4.914677 4.215721 2.772137 3.456573 4.600933 13 C 3.675180 2.445348 1.343327 3.776040 4.214604 14 H 4.048236 2.709139 2.137303 4.660728 4.876782 15 H 4.597626 3.454233 2.139411 4.209835 4.910405 16 H 4.873204 4.658622 3.484356 2.706733 4.045018 17 S 6.897547 6.431698 5.349355 5.438405 6.454990 18 O 6.917486 6.281293 4.993252 5.401103 6.532171 19 O 7.648053 7.383307 6.415780 6.044341 7.030944 6 7 8 9 10 6 H 0.000000 7 H 2.493725 0.000000 8 H 4.304225 5.012034 0.000000 9 H 2.456323 4.304522 2.494281 0.000000 10 C 3.959757 3.496891 2.187532 3.470185 0.000000 11 C 5.296217 4.649167 2.642921 4.572628 1.342419 12 H 5.995113 4.915501 3.724591 5.561827 2.143932 13 C 4.575224 2.645840 4.650775 5.299549 2.484287 14 H 4.772531 2.452888 5.607009 5.933725 3.485038 15 H 5.559780 3.725521 4.909499 5.991781 2.765599 16 H 5.928751 5.604431 2.448757 4.768219 2.136419 17 S 7.828466 7.060691 5.410040 7.185918 4.673371 18 O 7.929809 6.884523 5.421304 7.373139 4.374571 19 O 8.522606 8.083621 5.820395 7.599618 5.568270 11 12 13 14 15 11 C 0.000000 12 H 1.081854 0.000000 13 C 2.939925 2.704421 0.000000 14 H 4.017738 3.722147 1.079079 0.000000 15 H 2.698223 2.093796 1.080003 1.799521 0.000000 16 H 1.079207 1.797314 4.018392 5.096514 3.717332 17 S 3.835343 3.598248 5.406754 6.200151 4.954613 18 O 3.306876 2.742890 4.811298 5.622935 4.130432 19 O 4.773138 4.742046 6.650868 7.477189 6.266754 16 17 18 19 16 H 0.000000 17 S 3.737082 0.000000 18 O 3.304127 1.406138 0.000000 19 O 4.423714 1.404986 2.627102 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.538339 0.692183 -0.813077 2 6 0 -3.067735 -0.568749 -0.860928 3 6 0 -1.906170 -1.001517 -0.062523 4 6 0 -1.807587 1.385977 0.757513 5 6 0 -2.902599 1.692745 0.036376 6 1 0 -4.391798 1.012589 -1.407843 7 1 0 -3.525854 -1.324203 -1.498436 8 1 0 -1.318734 2.123094 1.393837 9 1 0 -3.345947 2.686488 0.054273 10 6 0 -1.197340 0.044674 0.722474 11 6 0 -0.039850 -0.189566 1.360783 12 1 0 0.467525 -1.145064 1.362156 13 6 0 -1.530633 -2.291261 -0.054703 14 1 0 -2.034879 -3.061436 -0.617712 15 1 0 -0.696432 -2.667548 0.518814 16 1 0 0.493675 0.563013 1.920840 17 16 0 3.321394 0.057908 -0.469695 18 8 0 3.057123 -0.944227 0.480627 19 8 0 4.086834 1.231679 -0.571415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7152445 0.3632323 0.3314045 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.1799703690 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984836 -0.170816 -0.004184 0.030039 Ang= -19.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137684680287E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508254 -0.000438636 -0.000530562 2 6 0.000999092 0.000245076 -0.000437677 3 6 -0.000811939 0.000117389 0.000212428 4 6 0.000553859 -0.000084993 0.000259897 5 6 0.000024037 -0.000130619 0.000045833 6 1 -0.000391369 0.000158914 0.000391110 7 1 -0.000195960 0.000135636 0.000486322 8 1 -0.000092518 0.000217919 0.000029205 9 1 -0.000273516 0.000186326 0.000028084 10 6 -0.000619558 -0.000965485 -0.000187569 11 6 0.000535882 0.000144365 -0.001149605 12 1 0.000419931 0.000060871 0.000140450 13 6 -0.000443711 -0.000304820 -0.000170146 14 1 -0.000070225 -0.000168412 0.000041735 15 1 0.000320437 0.000262356 0.000098881 16 1 -0.000359047 0.000732948 0.000556190 17 16 0.000287504 -0.000218475 0.000211350 18 8 -0.000307787 -0.000022604 0.000069087 19 8 -0.000083368 0.000072247 -0.000095014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149605 RMS 0.000394718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000933459 RMS 0.000282587 Search for a local minimum. Step number 15 out of a maximum of 92 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 12 14 15 DE= 1.04D-04 DEPred=-5.97D-04 R=-1.75D-01 Trust test=-1.75D-01 RLast= 1.10D+00 DXMaxT set to 8.72D-02 ITU= -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00007 0.00203 0.00293 0.01421 0.01491 Eigenvalues --- 0.01636 0.01898 0.01936 0.02082 0.02190 Eigenvalues --- 0.02250 0.02448 0.02823 0.02921 0.04012 Eigenvalues --- 0.04792 0.05291 0.09332 0.15952 0.15998 Eigenvalues --- 0.15999 0.16000 0.16002 0.16018 0.16044 Eigenvalues --- 0.16857 0.17481 0.22011 0.22440 0.24402 Eigenvalues --- 0.25019 0.25132 0.26298 0.33861 0.34182 Eigenvalues --- 0.34797 0.34850 0.34892 0.34988 0.35322 Eigenvalues --- 0.35923 0.36041 0.36609 0.36777 0.37751 Eigenvalues --- 0.53103 0.54833 0.56285 0.60289 1.16446 Eigenvalues --- 1.17857 Eigenvalue 1 is 7.22D-05 Eigenvector: D34 D35 D33 R15 D14 1 -0.44833 0.44046 -0.42839 -0.26063 -0.21421 D16 D13 D15 D26 D9 1 -0.21039 -0.19705 -0.19323 0.15429 0.13912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.67803575D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00743 0.00924 0.52869 0.45464 0.00000 Iteration 1 RMS(Cart)= 0.31727999 RMS(Int)= 0.53536208 Iteration 2 RMS(Cart)= 0.27961279 RMS(Int)= 0.46322122 Iteration 3 RMS(Cart)= 0.25257355 RMS(Int)= 0.40200170 Iteration 4 RMS(Cart)= 0.18520184 RMS(Int)= 0.35192026 Iteration 5 RMS(Cart)= 0.16972172 RMS(Int)= 0.31371225 Iteration 6 RMS(Cart)= 0.19049559 RMS(Int)= 0.27835079 Iteration 7 RMS(Cart)= 0.20189677 RMS(Int)= 0.24114875 Iteration 8 RMS(Cart)= 0.20958355 RMS(Int)= 0.20379478 Iteration 9 RMS(Cart)= 0.21592821 RMS(Int)= 0.16671779 Iteration 10 RMS(Cart)= 0.22345599 RMS(Int)= 0.13028981 Iteration 11 RMS(Cart)= 0.23326007 RMS(Int)= 0.09529136 Iteration 12 RMS(Cart)= 0.24538053 RMS(Int)= 0.06412400 Iteration 13 RMS(Cart)= 0.20156233 RMS(Int)= 0.03912747 Iteration 14 RMS(Cart)= 0.15658144 RMS(Int)= 0.03041159 Iteration 15 RMS(Cart)= 0.00659253 RMS(Int)= 0.03017891 Iteration 16 RMS(Cart)= 0.00002102 RMS(Int)= 0.03017891 Iteration 17 RMS(Cart)= 0.00000050 RMS(Int)= 0.03017891 Iteration 1 RMS(Cart)= 0.31519310 RMS(Int)= 0.46881679 Iteration 2 RMS(Cart)= 0.27427916 RMS(Int)= 0.39824294 Iteration 3 RMS(Cart)= 0.25049274 RMS(Int)= 0.34029492 Iteration 4 RMS(Cart)= 0.17415373 RMS(Int)= 0.29481397 Iteration 5 RMS(Cart)= 0.17417892 RMS(Int)= 0.25952955 Iteration 6 RMS(Cart)= 0.18810132 RMS(Int)= 0.22256164 Iteration 7 RMS(Cart)= 0.19832562 RMS(Int)= 0.18512568 Iteration 8 RMS(Cart)= 0.20491681 RMS(Int)= 0.14786878 Iteration 9 RMS(Cart)= 0.21135203 RMS(Int)= 0.11121775 Iteration 10 RMS(Cart)= 0.21937963 RMS(Int)= 0.07611605 Iteration 11 RMS(Cart)= 0.21880043 RMS(Int)= 0.04566852 Iteration 12 RMS(Cart)= 0.18660969 RMS(Int)= 0.02548200 Iteration 13 RMS(Cart)= 0.04453293 RMS(Int)= 0.02381495 Iteration 14 RMS(Cart)= 0.00050151 RMS(Int)= 0.02381324 Iteration 15 RMS(Cart)= 0.00000111 RMS(Int)= 0.02381324 Iteration 16 RMS(Cart)= 0.00000002 RMS(Int)= 0.02381324 ITry= 2 IFail=0 DXMaxC= 4.88D+00 DCOld= 5.57D+00 DXMaxT= 8.72D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.30918951 RMS(Int)= 0.40186852 Iteration 2 RMS(Cart)= 0.27176917 RMS(Int)= 0.33361048 Iteration 3 RMS(Cart)= 0.21391629 RMS(Int)= 0.27917975 Iteration 4 RMS(Cart)= 0.15365932 RMS(Int)= 0.23947056 Iteration 5 RMS(Cart)= 0.17320693 RMS(Int)= 0.20378491 Iteration 6 RMS(Cart)= 0.18526414 RMS(Int)= 0.16641653 Iteration 7 RMS(Cart)= 0.19336514 RMS(Int)= 0.12902466 Iteration 8 RMS(Cart)= 0.19968483 RMS(Int)= 0.09218353 Iteration 9 RMS(Cart)= 0.20646113 RMS(Int)= 0.05713312 Iteration 10 RMS(Cart)= 0.19293382 RMS(Int)= 0.02832739 Iteration 11 RMS(Cart)= 0.11657108 RMS(Int)= 0.01845572 Iteration 12 RMS(Cart)= 0.00518264 RMS(Int)= 0.01826467 Iteration 13 RMS(Cart)= 0.00000924 RMS(Int)= 0.01826467 Iteration 14 RMS(Cart)= 0.00000013 RMS(Int)= 0.01826467 ITry= 3 IFail=0 DXMaxC= 4.17D+00 DCOld= 4.88D+00 DXMaxT= 8.72D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.30358304 RMS(Int)= 0.33535370 Iteration 2 RMS(Cart)= 0.26887776 RMS(Int)= 0.27001987 Iteration 3 RMS(Cart)= 0.17604650 RMS(Int)= 0.22100865 Iteration 4 RMS(Cart)= 0.15348087 RMS(Int)= 0.18515067 Iteration 5 RMS(Cart)= 0.16999321 RMS(Int)= 0.14800062 Iteration 6 RMS(Cart)= 0.18085129 RMS(Int)= 0.11049209 Iteration 7 RMS(Cart)= 0.18785244 RMS(Int)= 0.07346261 Iteration 8 RMS(Cart)= 0.19411702 RMS(Int)= 0.03870985 Iteration 9 RMS(Cart)= 0.17393335 RMS(Int)= 0.01523191 Iteration 10 RMS(Cart)= 0.02283046 RMS(Int)= 0.01350168 Iteration 11 RMS(Cart)= 0.00014612 RMS(Int)= 0.01350154 Iteration 12 RMS(Cart)= 0.00000021 RMS(Int)= 0.01350154 ITry= 4 IFail=0 DXMaxC= 3.44D+00 DCOld= 4.17D+00 DXMaxT= 8.72D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.29870988 RMS(Int)= 0.26930138 Iteration 2 RMS(Cart)= 0.25885482 RMS(Int)= 0.20802501 Iteration 3 RMS(Cart)= 0.14425964 RMS(Int)= 0.16580174 Iteration 4 RMS(Cart)= 0.15509144 RMS(Int)= 0.12950156 Iteration 5 RMS(Cart)= 0.16717914 RMS(Int)= 0.09194068 Iteration 6 RMS(Cart)= 0.17544668 RMS(Int)= 0.05474169 Iteration 7 RMS(Cart)= 0.18197814 RMS(Int)= 0.02125533 Iteration 8 RMS(Cart)= 0.09060656 RMS(Int)= 0.00966343 Iteration 9 RMS(Cart)= 0.00404469 RMS(Int)= 0.00949188 Iteration 10 RMS(Cart)= 0.00000433 RMS(Int)= 0.00949188 Iteration 11 RMS(Cart)= 0.00000003 RMS(Int)= 0.00949188 ITry= 5 IFail=0 DXMaxC= 2.72D+00 DCOld= 3.44D+00 DXMaxT= 8.72D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54497 -0.00003 0.00012 -0.00054 0.00474 2.54971 R2 2.75593 0.00007 0.00004 0.00352 0.01214 2.76807 R3 2.05694 0.00013 0.00036 -0.00147 -0.00052 2.05642 R4 2.78629 -0.00081 -0.00217 0.00459 -0.00436 2.78193 R5 2.05885 0.00015 0.00072 -0.00681 -0.00337 2.05548 R6 2.81130 0.00000 -0.00154 -0.00979 -0.01775 2.79355 R7 2.53852 -0.00010 -0.00045 -0.00488 -0.00337 2.53515 R8 2.54461 0.00020 0.00055 -0.00155 0.00524 2.54985 R9 2.05905 0.00016 0.00086 -0.00661 -0.00310 2.05594 R10 2.78549 -0.00038 -0.00130 0.00259 -0.00405 2.78144 R11 2.05659 0.00022 0.00072 -0.00531 -0.00247 2.05413 R12 2.53680 0.00085 0.00079 -0.01503 -0.00823 2.52857 R13 2.04441 0.00046 0.00303 -0.02977 -0.01483 2.02958 R14 2.03941 0.00023 0.00095 0.00330 0.00293 2.04233 R15 5.18331 -0.00017 -0.10833 1.55503 0.82469 6.00800 R16 2.03916 0.00017 0.00025 -0.00166 -0.00075 2.03842 R17 2.04091 0.00043 0.00242 -0.02929 -0.01515 2.02576 R18 2.65722 -0.00006 0.00051 -0.00713 -0.00377 2.65345 R19 2.65504 0.00010 0.00050 -0.00347 -0.00158 2.65346 A1 2.10683 -0.00012 -0.00128 -0.00008 -0.01144 2.09539 A2 2.12961 0.00003 0.00033 0.00104 0.00605 2.13566 A3 2.04667 0.00010 0.00099 -0.00136 0.00529 2.05196 A4 2.13041 0.00011 0.00083 -0.02338 -0.03770 2.09271 A5 2.12125 0.00005 -0.00007 0.01346 0.02027 2.14152 A6 2.03151 -0.00016 -0.00077 0.00992 0.01744 2.04895 A7 2.04281 0.00015 0.00059 -0.02910 -0.05747 1.98534 A8 2.10040 -0.00049 -0.00198 0.02132 0.03109 2.13149 A9 2.13995 0.00034 0.00141 0.00786 0.02640 2.16635 A10 2.12173 -0.00001 -0.00106 0.01385 0.01868 2.14041 A11 2.13086 -0.00002 0.00090 -0.01709 -0.03290 2.09796 A12 2.03056 0.00003 0.00017 0.00241 0.01272 2.04328 A13 2.10613 -0.00008 -0.00048 -0.00794 -0.01471 2.09142 A14 2.04706 0.00007 0.00069 0.00085 0.00553 2.05259 A15 2.12998 0.00001 -0.00026 0.00661 0.00807 2.13805 A16 2.04340 -0.00005 -0.00051 -0.02988 -0.05802 1.98538 A17 2.14007 0.00025 0.00215 0.01061 0.02796 2.16804 A18 2.09954 -0.00019 -0.00148 0.01778 0.02880 2.12834 A19 2.16409 -0.00040 -0.00191 0.05104 0.02860 2.19269 A20 2.15477 0.00026 0.00090 -0.02075 -0.01167 2.14310 A21 1.96426 0.00014 0.00101 -0.03140 -0.01794 1.94632 A22 1.95811 0.00093 0.02142 -0.66618 -0.37829 1.57982 A23 2.15507 -0.00011 0.00011 -0.00611 -0.00421 2.15086 A24 2.15740 0.00004 -0.00098 0.00360 0.00053 2.15793 A25 1.97070 0.00007 0.00060 0.00294 0.00171 1.97241 A26 2.41392 -0.00003 -0.00404 0.03905 0.01939 2.43331 A27 2.03401 0.00028 -0.00104 -0.21772 -0.13166 1.90235 D1 0.00644 0.00000 -0.00257 0.05297 0.02878 0.03522 D2 -3.13044 -0.00041 -0.01333 0.05400 0.02196 -3.10848 D3 3.13431 0.00046 0.01358 0.01752 0.02187 -3.12701 D4 -0.00257 0.00004 0.00282 0.01855 0.01505 0.01248 D5 0.03623 0.00008 -0.01249 0.35421 0.19673 0.23296 D6 -3.11163 0.00028 -0.00704 0.26918 0.15330 -2.95833 D7 -3.09227 -0.00035 -0.02790 0.38801 0.20330 -2.88897 D8 0.04306 -0.00015 -0.02244 0.30298 0.15987 0.20292 D9 -0.08516 -0.00011 0.03503 -0.77669 -0.42388 -0.50904 D10 3.04904 -0.00014 0.04044 -0.76289 -0.41381 2.63523 D11 3.05195 0.00029 0.04527 -0.77766 -0.41740 2.63455 D12 -0.09704 0.00026 0.05068 -0.76386 -0.40733 -0.50437 D13 0.11980 0.00012 -0.05167 1.08267 0.59241 0.71220 D14 -3.00192 -0.00014 -0.06990 1.16879 0.62917 -2.37274 D15 -3.01422 0.00016 -0.05720 1.06847 0.58210 -2.43212 D16 0.14726 -0.00011 -0.07543 1.15459 0.61886 0.76612 D17 0.00682 0.00003 0.00052 0.11295 0.07008 0.07690 D18 -3.12910 0.00002 -0.01900 0.01527 -0.00801 -3.13711 D19 3.14059 0.00000 0.00624 0.12739 0.08085 -3.06174 D20 0.00467 -0.00001 -0.01328 0.02971 0.00276 0.00743 D21 3.13742 0.00016 0.00230 -0.09017 -0.04858 3.08884 D22 0.00239 -0.00005 -0.00341 -0.00099 -0.00292 -0.00053 D23 0.00562 -0.00006 -0.00732 0.01597 0.00289 0.00852 D24 -3.12940 -0.00027 -0.01303 0.10514 0.04855 -3.08085 D25 -0.08440 -0.00003 0.03971 -0.74115 -0.39810 -0.48250 D26 3.03780 0.00023 0.05749 -0.82523 -0.43391 2.60389 D27 3.06651 -0.00024 0.03056 -0.64031 -0.34948 2.71703 D28 -0.09448 0.00003 0.04835 -0.72438 -0.38528 -0.47976 D29 -0.00374 -0.00013 -0.00740 -0.06293 -0.04806 -0.05180 D30 3.12409 0.00061 0.01709 -0.17080 -0.08829 3.03581 D31 -3.12483 -0.00041 -0.02619 0.02640 -0.00745 -3.13229 D32 0.00300 0.00034 -0.00171 -0.08147 -0.04768 -0.04468 D33 2.17684 -0.00008 -0.35261 2.95658 1.42135 -2.68500 D34 -0.95233 -0.00075 -0.37472 3.05403 1.45770 0.50537 D35 -0.53896 -0.00047 0.09127 -2.35656 -1.32267 -1.86163 D36 2.03262 -0.00019 -0.02361 0.29976 0.15625 2.18887 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 2.719737 0.001800 NO RMS Displacement 0.791206 0.001200 NO Predicted change in Energy=-3.118839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.349854 -1.054074 0.290322 2 6 0 -2.439027 -1.399242 1.223987 3 6 0 -1.291598 -0.516629 1.491517 4 6 0 -1.987174 0.816544 -0.468954 5 6 0 -3.174027 0.174886 -0.487094 6 1 0 -4.219782 -1.669484 0.069657 7 1 0 -2.511013 -2.316372 1.804341 8 1 0 -1.791241 1.704846 -1.065765 9 1 0 -4.008278 0.507082 -1.099657 10 6 0 -0.867029 0.279469 0.320499 11 6 0 0.407190 0.454316 -0.048567 12 1 0 1.267288 0.082703 0.476436 13 6 0 -0.700474 -0.459849 2.694465 14 1 0 -0.975638 -1.098416 3.519132 15 1 0 0.133142 0.176293 2.917081 16 1 0 0.688025 0.960583 -0.961177 17 16 0 3.900085 1.890253 -1.711482 18 8 0 3.050018 2.422942 -0.729009 19 8 0 4.230523 2.095048 -3.060742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349250 0.000000 3 C 2.442977 1.472132 0.000000 4 C 2.435694 2.824877 2.470754 0.000000 5 C 1.464798 2.438422 2.817204 1.349324 0.000000 6 H 1.088209 2.139298 3.453263 3.384520 2.192094 7 H 2.142266 1.087713 2.196339 3.906077 3.449149 8 H 3.446721 3.911260 3.424075 1.087958 2.141900 9 H 2.191522 3.390566 3.891339 2.139723 1.086997 10 C 2.818451 2.470939 1.478281 1.471873 2.446505 11 C 4.062692 3.627123 2.490075 2.457827 3.618771 12 H 4.758666 4.061006 2.817355 3.467536 4.545566 13 C 3.626599 2.463196 1.341542 3.645819 4.079665 14 H 4.008002 2.738557 2.132962 4.538183 4.743844 15 H 4.532651 3.459037 2.131257 4.046096 4.746133 16 H 4.682900 4.485774 3.480915 2.723916 3.969574 17 S 8.076997 7.721534 6.557885 6.112000 7.381373 18 O 7.354388 6.967991 5.693983 5.293528 6.622009 19 O 8.866156 8.663248 7.618251 6.856508 8.070815 6 7 8 9 10 6 H 0.000000 7 H 2.519421 0.000000 8 H 4.309652 4.992571 0.000000 9 H 2.479812 4.318205 2.520127 0.000000 10 C 3.886167 3.412163 2.192623 3.454866 0.000000 11 C 5.092482 4.430111 2.726099 4.539156 1.338064 12 H 5.774389 4.668453 3.790030 5.522297 2.149033 13 C 4.553939 2.741723 4.473813 5.125610 2.491996 14 H 4.769640 2.604092 5.435509 5.753932 3.484482 15 H 5.519299 3.800411 4.680041 5.778838 2.784461 16 H 5.662724 5.349800 2.590680 4.720180 2.127158 17 S 9.043031 8.435572 5.730838 8.051689 5.426688 18 O 8.380680 7.733305 4.905797 7.323075 4.586850 19 O 9.766205 9.411587 6.355614 8.616573 6.380765 11 12 13 14 15 11 C 0.000000 12 H 1.074007 0.000000 13 C 3.096263 3.014317 0.000000 14 H 4.129366 3.960273 1.078683 0.000000 15 H 2.991232 2.692916 1.071985 1.793528 0.000000 16 H 1.080755 1.781277 4.160442 5.203885 3.995484 17 S 4.126441 3.871154 6.789734 7.750105 6.208954 18 O 3.364970 3.179298 5.839251 6.830268 5.181657 19 O 5.136446 5.034076 7.997791 8.977587 7.496968 16 17 18 19 16 H 0.000000 17 S 3.427035 0.000000 18 O 2.787724 1.404145 0.000000 19 O 4.271356 1.404149 2.634025 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.944963 0.911726 -0.469512 2 6 0 -3.646142 -0.388035 -0.673970 3 6 0 -2.448243 -0.972772 -0.049234 4 6 0 -1.817580 1.312478 0.646841 5 6 0 -3.055329 1.751062 0.336526 6 1 0 -4.826886 1.381461 -0.900510 7 1 0 -4.259658 -1.042286 -1.289334 8 1 0 -1.102753 1.916923 1.201208 9 1 0 -3.414552 2.736378 0.622311 10 6 0 -1.355930 -0.000897 0.168996 11 6 0 -0.067747 -0.243929 -0.099213 12 1 0 0.332133 -1.174228 -0.457170 13 6 0 -2.376987 -2.271411 0.279693 14 1 0 -3.154274 -2.983064 0.049622 15 1 0 -1.519193 -2.721555 0.738727 16 1 0 0.699362 0.513349 -0.021077 17 16 0 4.056678 -0.153135 -0.190781 18 8 0 3.156244 -0.489735 0.832714 19 8 0 4.920817 0.893967 -0.549220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1876561 0.2751665 0.2537580 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 302.0442358501 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999542 0.011699 0.002814 0.027754 Ang= 3.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.919667077301E-02 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000772923 -0.001083079 0.001901008 2 6 -0.006240077 -0.001044713 -0.002290934 3 6 0.006120422 -0.005009272 0.008896720 4 6 -0.004992078 -0.001672765 -0.006616934 5 6 0.002889156 -0.000601332 -0.002195070 6 1 0.000027370 0.000770163 0.000335908 7 1 -0.000630740 0.001140428 0.000941632 8 1 -0.000449335 0.000609776 0.000871739 9 1 -0.000534878 0.000792167 0.001247546 10 6 0.002813354 0.006350730 0.000653748 11 6 -0.000115901 -0.001422958 -0.004116720 12 1 -0.000218400 -0.001605663 0.003693664 13 6 0.000677574 -0.006250442 -0.005835178 14 1 -0.002218783 0.001531785 0.001193351 15 1 0.001930181 0.003982968 0.000589051 16 1 -0.000257875 0.003605384 0.001138388 17 16 0.000902306 0.000034827 -0.000370563 18 8 -0.000303292 -0.000202928 -0.000306624 19 8 -0.000171927 0.000074923 0.000269268 ------------------------------------------------------------------- Cartesian Forces: Max 0.008896720 RMS 0.002920815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005639214 RMS 0.001755356 Search for a local minimum. Step number 16 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 16 11 DE= 5.02D-03 DEPred=-3.12D-03 R=-1.61D+00 Trust test=-1.61D+00 RLast= 3.87D+00 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.07056149 RMS(Int)= 0.00077313 Iteration 2 RMS(Cart)= 0.00175862 RMS(Int)= 0.00005892 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00005892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54971 -0.00123 0.00000 -0.01087 -0.01086 2.53885 R2 2.76807 0.00140 0.00000 0.01240 0.01242 2.78049 R3 2.05642 -0.00053 0.00000 -0.00466 -0.00466 2.05176 R4 2.78193 0.00429 0.00000 0.03808 0.03806 2.81998 R5 2.05548 -0.00042 0.00000 -0.00370 -0.00370 2.05178 R6 2.79355 0.00564 0.00000 0.05000 0.05002 2.84357 R7 2.53515 -0.00349 0.00000 -0.03098 -0.03098 2.50417 R8 2.54985 -0.00135 0.00000 -0.01199 -0.01199 2.53786 R9 2.05594 -0.00006 0.00000 -0.00054 -0.00054 2.05540 R10 2.78144 0.00504 0.00000 0.04465 0.04462 2.82606 R11 2.05413 -0.00005 0.00000 -0.00045 -0.00045 2.05368 R12 2.52857 -0.00018 0.00000 -0.00159 -0.00159 2.52699 R13 2.02958 0.00236 0.00000 0.02093 0.02093 2.05051 R14 2.04233 0.00066 0.00000 0.00586 0.00586 2.04819 R15 6.00800 0.00033 0.00000 0.00289 0.00289 6.01089 R16 2.03842 0.00057 0.00000 0.00507 0.00507 2.04348 R17 2.02576 0.00399 0.00000 0.03535 0.03535 2.06111 R18 2.65345 0.00047 0.00000 0.00418 0.00418 2.65763 R19 2.65346 -0.00029 0.00000 -0.00256 -0.00256 2.65090 A1 2.09539 0.00130 0.00000 0.01149 0.01148 2.10687 A2 2.13566 -0.00038 0.00000 -0.00333 -0.00333 2.13233 A3 2.05196 -0.00092 0.00000 -0.00812 -0.00812 2.04384 A4 2.09271 0.00000 0.00000 -0.00003 -0.00008 2.09264 A5 2.14152 0.00020 0.00000 0.00177 0.00179 2.14331 A6 2.04895 -0.00020 0.00000 -0.00174 -0.00172 2.04723 A7 1.98534 -0.00055 0.00000 -0.00489 -0.00498 1.98036 A8 2.13149 0.00224 0.00000 0.01983 0.01981 2.15129 A9 2.16635 -0.00168 0.00000 -0.01490 -0.01492 2.15143 A10 2.14041 0.00031 0.00000 0.00273 0.00272 2.14313 A11 2.09796 -0.00069 0.00000 -0.00611 -0.00618 2.09179 A12 2.04328 0.00046 0.00000 0.00408 0.00407 2.04735 A13 2.09142 0.00161 0.00000 0.01431 0.01428 2.10570 A14 2.05259 -0.00086 0.00000 -0.00759 -0.00763 2.04496 A15 2.13805 -0.00068 0.00000 -0.00603 -0.00606 2.13199 A16 1.98538 0.00000 0.00000 -0.00002 -0.00004 1.98534 A17 2.16804 -0.00259 0.00000 -0.02293 -0.02292 2.14512 A18 2.12834 0.00257 0.00000 0.02279 0.02279 2.15112 A19 2.19269 -0.00419 0.00000 -0.03716 -0.03720 2.15549 A20 2.14310 0.00155 0.00000 0.01374 0.01370 2.15680 A21 1.94632 0.00273 0.00000 0.02418 0.02414 1.97046 A22 1.57982 0.00090 0.00000 0.00799 0.00799 1.58780 A23 2.15086 0.00035 0.00000 0.00314 0.00299 2.15385 A24 2.15793 -0.00087 0.00000 -0.00775 -0.00791 2.15003 A25 1.97241 0.00074 0.00000 0.00653 0.00638 1.97879 A26 2.43331 -0.00042 0.00000 -0.00369 -0.00369 2.42962 A27 1.90235 0.00129 0.00000 0.01145 0.01145 1.91380 D1 0.03522 0.00025 0.00000 0.00221 0.00210 0.03732 D2 -3.10848 -0.00017 0.00000 -0.00150 -0.00159 -3.11007 D3 -3.12701 0.00047 0.00000 0.00416 0.00407 -3.12294 D4 0.01248 0.00005 0.00000 0.00045 0.00038 0.01286 D5 0.23296 -0.00092 0.00000 -0.00816 -0.00823 0.22473 D6 -2.95833 0.00079 0.00000 0.00698 0.00693 -2.95140 D7 -2.88897 -0.00113 0.00000 -0.01006 -0.01015 -2.89912 D8 0.20292 0.00057 0.00000 0.00508 0.00501 0.20793 D9 -0.50904 0.00192 0.00000 0.01705 0.01707 -0.49197 D10 2.63523 -0.00003 0.00000 -0.00025 -0.00039 2.63484 D11 2.63455 0.00232 0.00000 0.02056 0.02055 2.65511 D12 -0.50437 0.00037 0.00000 0.00326 0.00310 -0.50127 D13 0.71220 -0.00296 0.00000 -0.02622 -0.02613 0.68608 D14 -2.37274 -0.00268 0.00000 -0.02380 -0.02375 -2.39649 D15 -2.43212 -0.00095 0.00000 -0.00846 -0.00861 -2.44073 D16 0.76612 -0.00068 0.00000 -0.00604 -0.00623 0.75989 D17 0.07690 -0.00136 0.00000 -0.01207 -0.01206 0.06484 D18 -3.13711 0.00262 0.00000 0.02320 0.02322 -3.11390 D19 -3.06174 -0.00352 0.00000 -0.03121 -0.03123 -3.09297 D20 0.00743 0.00046 0.00000 0.00406 0.00404 0.01148 D21 3.08884 0.00186 0.00000 0.01646 0.01644 3.10528 D22 -0.00053 0.00006 0.00000 0.00056 0.00051 -0.00002 D23 0.00852 0.00027 0.00000 0.00242 0.00238 0.01090 D24 -3.08085 -0.00152 0.00000 -0.01348 -0.01355 -3.09440 D25 -0.48250 0.00169 0.00000 0.01502 0.01503 -0.46747 D26 2.60389 0.00124 0.00000 0.01102 0.01097 2.61486 D27 2.71703 0.00020 0.00000 0.00177 0.00175 2.71878 D28 -0.47976 -0.00025 0.00000 -0.00224 -0.00230 -0.48207 D29 -0.05180 -0.00015 0.00000 -0.00135 -0.00136 -0.05316 D30 3.03581 0.00211 0.00000 0.01875 0.01874 3.05454 D31 -3.13229 0.00024 0.00000 0.00213 0.00214 -3.13015 D32 -0.04468 0.00251 0.00000 0.02223 0.02224 -0.02244 D33 -2.68500 0.00026 0.00000 0.00229 0.00229 -2.68271 D34 0.50537 -0.00179 0.00000 -0.01584 -0.01584 0.48953 D35 -1.86163 -0.00073 0.00000 -0.00648 -0.00648 -1.86811 D36 2.18887 0.00000 0.00000 -0.00003 -0.00003 2.18884 Item Value Threshold Converged? Maximum Force 0.005639 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.244584 0.001800 NO RMS Displacement 0.071180 0.001200 NO Predicted change in Energy=-5.318574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.374938 -1.070650 0.324527 2 6 0 -2.448158 -1.418047 1.233036 3 6 0 -1.275639 -0.527886 1.477338 4 6 0 -2.055496 0.818735 -0.495467 5 6 0 -3.224786 0.158663 -0.469938 6 1 0 -4.250916 -1.681763 0.129488 7 1 0 -2.510287 -2.331243 1.817054 8 1 0 -1.895979 1.711464 -1.095982 9 1 0 -4.083953 0.481387 -1.051942 10 6 0 -0.888038 0.295049 0.278664 11 6 0 0.382287 0.478645 -0.096487 12 1 0 1.231959 0.091771 0.456503 13 6 0 -0.647893 -0.456081 2.642155 14 1 0 -0.896363 -1.077308 3.491678 15 1 0 0.193220 0.213281 2.826797 16 1 0 0.670604 1.003014 -1.000175 17 16 0 3.980014 1.870970 -1.638024 18 8 0 3.095547 2.403841 -0.683244 19 8 0 4.359952 2.087055 -2.970989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343501 0.000000 3 C 2.455733 1.492271 0.000000 4 C 2.446036 2.853963 2.512673 0.000000 5 C 1.471370 2.447302 2.839438 1.342977 0.000000 6 H 1.085743 2.130094 3.464160 3.385695 2.190758 7 H 2.136435 1.085754 2.211755 3.934075 3.455498 8 H 3.456200 3.939932 3.467201 1.087671 2.137487 9 H 2.192302 3.391873 3.911843 2.130283 1.086760 10 C 2.837589 2.505893 1.504752 1.495488 2.457519 11 C 4.085867 3.657389 2.497749 2.493518 3.640444 12 H 4.753119 4.052877 2.777431 3.498868 4.552509 13 C 3.631236 2.480313 1.325149 3.667584 4.086981 14 H 4.021719 2.761455 2.122093 4.564635 4.758527 15 H 4.543301 3.489725 2.127889 4.057183 4.749127 16 H 4.735116 4.536016 3.502797 2.778544 4.020963 17 S 8.160886 7.770587 6.563679 6.232176 7.497038 18 O 7.413155 7.000831 5.689500 5.392686 6.710659 19 O 8.981093 8.735555 7.641035 6.992482 8.215972 6 7 8 9 10 6 H 0.000000 7 H 2.509879 0.000000 8 H 4.308306 5.020620 0.000000 9 H 2.470400 4.314910 2.510430 0.000000 10 C 3.903715 3.449021 2.216264 3.466858 0.000000 11 C 5.117128 4.463641 2.776568 4.567297 1.337225 12 H 5.771852 4.661169 3.849364 5.539505 2.137132 13 C 4.560435 2.768671 4.497737 5.131443 2.491577 14 H 4.787767 2.642247 5.461053 5.764958 3.493837 15 H 5.533264 3.847484 4.690149 5.780199 2.769258 16 H 5.718874 5.401121 2.664287 4.783365 2.136821 17 S 9.137518 8.468776 5.903096 8.203780 5.463987 18 O 8.445308 7.752283 5.056191 7.441572 4.608820 19 O 9.897676 9.468204 6.541665 8.806840 6.427512 11 12 13 14 15 11 C 0.000000 12 H 1.085086 0.000000 13 C 3.071668 2.934460 0.000000 14 H 4.114713 3.887002 1.081365 0.000000 15 H 2.941387 2.590760 1.090691 1.815179 0.000000 16 H 1.083855 1.807593 4.139318 5.192289 3.936660 17 S 4.154341 3.886439 6.719570 7.667154 6.084602 18 O 3.378231 3.180826 5.766348 6.744162 5.053954 19 O 5.164451 5.051059 7.940619 8.911122 7.381531 16 17 18 19 16 H 0.000000 17 S 3.480287 0.000000 18 O 2.818353 1.406357 0.000000 19 O 4.320942 1.402797 2.633030 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 -4.011460 0.822899 -0.483378 2 6 0 -3.663598 -0.460450 -0.675741 3 6 0 -2.421893 -0.997057 -0.045587 4 6 0 -1.902809 1.366574 0.630669 5 6 0 -3.156166 1.723190 0.305847 6 1 0 -4.915305 1.247084 -0.909956 7 1 0 -4.254166 -1.146421 -1.275354 8 1 0 -1.229730 2.017672 1.183901 9 1 0 -3.571860 2.689351 0.579305 10 6 0 -1.362474 0.048314 0.176015 11 6 0 -0.067272 -0.164382 -0.079689 12 1 0 0.327667 -1.116183 -0.419555 13 6 0 -2.273514 -2.267339 0.301384 14 1 0 -3.015360 -3.028972 0.104079 15 1 0 -1.375105 -2.653195 0.784688 16 1 0 0.693647 0.603189 0.001410 17 16 0 4.085610 -0.152252 -0.189102 18 8 0 3.171549 -0.446948 0.838267 19 8 0 4.969149 0.871075 -0.563268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2048421 0.2707600 0.2502663 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 301.1499066808 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.011078 0.000359 -0.004740 Ang= 1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.927959925457E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264745 0.003979722 -0.003293823 2 6 0.008628159 0.007116662 0.002528718 3 6 -0.009955677 -0.001990118 -0.023950944 4 6 0.013290422 -0.005771370 0.004227439 5 6 -0.001938532 -0.005370309 0.000778978 6 1 -0.001314400 -0.000056583 -0.000240018 7 1 0.000274846 0.000939294 0.001472131 8 1 0.001007178 -0.000344485 0.001442585 9 1 -0.001109360 0.000349437 0.000716098 10 6 -0.012457499 0.001299256 0.003053959 11 6 -0.000498261 -0.001713705 -0.001433217 12 1 -0.002426259 0.001035474 -0.000947484 13 6 0.011787366 -0.000507600 0.012350582 14 1 -0.000440821 0.001913032 0.000501092 15 1 -0.004112927 -0.002294776 -0.000185713 16 1 -0.000846986 0.001522924 0.003331927 17 16 -0.000902097 0.000589350 0.002488442 18 8 0.000995945 -0.000970718 -0.001606618 19 8 0.000283649 0.000274512 -0.001234132 ------------------------------------------------------------------- Cartesian Forces: Max 0.023950944 RMS 0.005349251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014511985 RMS 0.003082871 Search for a local minimum. Step number 17 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 17 11 ITU= 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01501134 RMS(Int)= 0.00005811 Iteration 2 RMS(Cart)= 0.00008192 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53885 0.00188 0.00000 0.00648 0.00647 2.54532 R2 2.78049 -0.00526 0.00000 -0.01813 -0.01815 2.76234 R3 2.05176 0.00114 0.00000 0.00391 0.00391 2.05567 R4 2.81998 -0.01030 0.00000 -0.03548 -0.03548 2.78450 R5 2.05178 -0.00001 0.00000 -0.00005 -0.00005 2.05173 R6 2.84357 -0.01026 0.00000 -0.03535 -0.03534 2.80823 R7 2.50417 0.01451 0.00000 0.05000 0.05000 2.55417 R8 2.53786 0.00253 0.00000 0.00871 0.00871 2.54657 R9 2.05540 -0.00093 0.00000 -0.00321 -0.00321 2.05219 R10 2.82606 -0.01373 0.00000 -0.04731 -0.04730 2.77876 R11 2.05368 0.00060 0.00000 0.00206 0.00206 2.05574 R12 2.52699 -0.00329 0.00000 -0.01134 -0.01134 2.51565 R13 2.05051 -0.00260 0.00000 -0.00895 -0.00895 2.04156 R14 2.04819 -0.00227 0.00000 -0.00781 -0.00781 2.04038 R15 6.01089 0.00027 0.00000 0.00093 0.00093 6.01182 R16 2.04348 -0.00060 0.00000 -0.00208 -0.00208 2.04140 R17 2.06111 -0.00461 0.00000 -0.01589 -0.01589 2.04522 R18 2.65763 -0.00157 0.00000 -0.00540 -0.00540 2.65223 R19 2.65090 0.00129 0.00000 0.00445 0.00445 2.65535 A1 2.10687 -0.00227 0.00000 -0.00783 -0.00786 2.09902 A2 2.13233 0.00167 0.00000 0.00575 0.00577 2.13810 A3 2.04384 0.00060 0.00000 0.00208 0.00209 2.04593 A4 2.09264 0.00056 0.00000 0.00193 0.00192 2.09456 A5 2.14331 0.00089 0.00000 0.00305 0.00306 2.14636 A6 2.04723 -0.00145 0.00000 -0.00498 -0.00498 2.04225 A7 1.98036 0.00174 0.00000 0.00600 0.00601 1.98637 A8 2.15129 -0.00159 0.00000 -0.00547 -0.00548 2.14582 A9 2.15143 -0.00017 0.00000 -0.00058 -0.00058 2.15085 A10 2.14313 0.00098 0.00000 0.00338 0.00338 2.14651 A11 2.09179 0.00099 0.00000 0.00340 0.00339 2.09518 A12 2.04735 -0.00191 0.00000 -0.00660 -0.00660 2.04075 A13 2.10570 -0.00206 0.00000 -0.00711 -0.00714 2.09856 A14 2.04496 0.00046 0.00000 0.00160 0.00161 2.04656 A15 2.13199 0.00164 0.00000 0.00566 0.00566 2.13765 A16 1.98534 0.00237 0.00000 0.00815 0.00818 1.99352 A17 2.14512 0.00001 0.00000 0.00005 0.00003 2.14515 A18 2.15112 -0.00237 0.00000 -0.00815 -0.00817 2.14296 A19 2.15549 -0.00043 0.00000 -0.00150 -0.00150 2.15399 A20 2.15680 -0.00013 0.00000 -0.00043 -0.00044 2.15636 A21 1.97046 0.00060 0.00000 0.00208 0.00208 1.97254 A22 1.58780 0.00078 0.00000 0.00270 0.00270 1.59050 A23 2.15385 0.00088 0.00000 0.00302 0.00301 2.15685 A24 2.15003 -0.00005 0.00000 -0.00017 -0.00018 2.14985 A25 1.97879 -0.00076 0.00000 -0.00262 -0.00263 1.97616 A26 2.42962 -0.00027 0.00000 -0.00092 -0.00092 2.42870 A27 1.91380 0.00112 0.00000 0.00386 0.00386 1.91766 D1 0.03732 -0.00012 0.00000 -0.00040 -0.00040 0.03691 D2 -3.11007 -0.00019 0.00000 -0.00065 -0.00066 -3.11073 D3 -3.12294 -0.00010 0.00000 -0.00034 -0.00033 -3.12327 D4 0.01286 -0.00017 0.00000 -0.00059 -0.00059 0.01227 D5 0.22473 -0.00120 0.00000 -0.00413 -0.00412 0.22060 D6 -2.95140 0.00014 0.00000 0.00048 0.00049 -2.95091 D7 -2.89912 -0.00123 0.00000 -0.00424 -0.00424 -2.90336 D8 0.20793 0.00011 0.00000 0.00038 0.00037 0.20831 D9 -0.49197 0.00146 0.00000 0.00503 0.00502 -0.48695 D10 2.63484 0.00051 0.00000 0.00175 0.00174 2.63658 D11 2.65511 0.00152 0.00000 0.00524 0.00524 2.66035 D12 -0.50127 0.00057 0.00000 0.00196 0.00196 -0.49931 D13 0.68608 -0.00115 0.00000 -0.00397 -0.00397 0.68210 D14 -2.39649 -0.00134 0.00000 -0.00461 -0.00462 -2.40111 D15 -2.44073 -0.00019 0.00000 -0.00064 -0.00064 -2.44137 D16 0.75989 -0.00037 0.00000 -0.00128 -0.00129 0.75860 D17 0.06484 -0.00100 0.00000 -0.00344 -0.00344 0.06140 D18 -3.11390 0.00131 0.00000 0.00452 0.00452 -3.10938 D19 -3.09297 -0.00203 0.00000 -0.00699 -0.00698 -3.09995 D20 0.01148 0.00028 0.00000 0.00097 0.00098 0.01245 D21 3.10528 0.00123 0.00000 0.00422 0.00423 3.10951 D22 -0.00002 -0.00015 0.00000 -0.00053 -0.00052 -0.00055 D23 0.01090 -0.00010 0.00000 -0.00034 -0.00034 0.01056 D24 -3.09440 -0.00148 0.00000 -0.00510 -0.00510 -3.09950 D25 -0.46747 0.00117 0.00000 0.00402 0.00401 -0.46347 D26 2.61486 0.00145 0.00000 0.00498 0.00497 2.61983 D27 2.71878 -0.00016 0.00000 -0.00055 -0.00054 2.71824 D28 -0.48207 0.00012 0.00000 0.00041 0.00042 -0.48165 D29 -0.05316 0.00037 0.00000 0.00128 0.00127 -0.05189 D30 3.05454 0.00205 0.00000 0.00708 0.00708 3.06162 D31 -3.13015 0.00000 0.00000 -0.00001 -0.00001 -3.13015 D32 -0.02244 0.00168 0.00000 0.00579 0.00580 -0.01665 D33 -2.68271 0.00003 0.00000 0.00012 0.00012 -2.68259 D34 0.48953 -0.00148 0.00000 -0.00509 -0.00510 0.48443 D35 -1.86811 -0.00063 0.00000 -0.00216 -0.00216 -1.87027 D36 2.18884 0.00000 0.00000 -0.00001 -0.00001 2.18883 Item Value Threshold Converged? Maximum Force 0.014512 0.000450 NO RMS Force 0.003083 0.000300 NO Maximum Displacement 0.053985 0.001800 NO RMS Displacement 0.015028 0.001200 NO Predicted change in Energy=-4.138493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.373953 -1.063449 0.319700 2 6 0 -2.439719 -1.405916 1.227513 3 6 0 -1.279531 -0.527371 1.458406 4 6 0 -2.040245 0.807188 -0.491929 5 6 0 -3.219423 0.155149 -0.472702 6 1 0 -4.254543 -1.672895 0.128719 7 1 0 -2.495908 -2.314346 1.819464 8 1 0 -1.867411 1.699013 -1.087003 9 1 0 -4.077815 0.483046 -1.054994 10 6 0 -0.898651 0.286872 0.275067 11 6 0 0.365444 0.471502 -0.099279 12 1 0 1.211275 0.085203 0.450719 13 6 0 -0.636987 -0.454969 2.645309 14 1 0 -0.885132 -1.070615 3.497584 15 1 0 0.197203 0.210040 2.827588 16 1 0 0.650998 1.000584 -0.996124 17 16 0 3.969351 1.870619 -1.630538 18 8 0 3.081905 2.397094 -0.679186 19 8 0 4.354277 2.094149 -2.963324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346923 0.000000 3 C 2.443488 1.473495 0.000000 4 C 2.436555 2.830882 2.482648 0.000000 5 C 1.461767 2.436308 2.821027 1.347585 0.000000 6 H 1.087813 2.138273 3.454126 3.382179 2.185160 7 H 2.141261 1.085729 2.191624 3.910773 3.446144 8 H 3.446691 3.914730 3.432418 1.085973 2.142153 9 H 2.185601 3.385466 3.894677 2.138645 1.087849 10 C 2.820014 2.479431 1.486053 1.470458 2.441822 11 C 4.063829 3.626846 2.475898 2.460528 3.618121 12 H 4.728729 4.019528 2.755866 3.461536 4.526443 13 C 3.642758 2.482798 1.351608 3.661207 4.094291 14 H 4.036487 2.771712 2.146838 4.558141 4.765983 15 H 4.545815 3.482085 2.144570 4.047463 4.750607 16 H 4.710823 4.504258 3.476537 2.744887 3.996110 17 S 8.144710 7.744696 6.545434 6.208266 7.480769 18 O 7.392647 6.970418 5.669561 5.366497 6.691464 19 O 8.970742 8.716189 7.626524 6.975241 8.205112 6 7 8 9 10 6 H 0.000000 7 H 2.522474 0.000000 8 H 4.306523 4.994959 0.000000 9 H 2.465865 4.311652 2.522991 0.000000 10 C 3.888973 3.420925 2.188121 3.451757 0.000000 11 C 5.098499 4.430560 2.732769 4.544895 1.331225 12 H 5.750631 4.623257 3.800958 5.513612 2.126808 13 C 4.572010 2.755882 4.481488 5.139203 2.497367 14 H 4.802595 2.637717 5.445563 5.773478 3.496795 15 H 5.536008 3.826446 4.669443 5.781415 2.778879 16 H 5.698868 5.368362 2.615043 4.757414 2.127610 17 S 9.126002 8.438959 5.864527 8.186177 5.462329 18 O 8.428582 7.717054 5.014914 7.420674 4.605265 19 O 9.892580 9.446424 6.510462 8.794177 6.430139 11 12 13 14 15 11 C 0.000000 12 H 1.080349 0.000000 13 C 3.065286 2.919603 0.000000 14 H 4.108466 3.874819 1.080264 0.000000 15 H 2.943335 2.587167 1.082283 1.805664 0.000000 16 H 1.079722 1.801440 4.127659 5.181021 3.930861 17 S 4.158177 3.889258 6.701461 7.649478 6.071369 18 O 3.379846 3.181318 5.746015 6.723675 5.040057 19 O 5.171705 5.056681 7.928902 8.900027 7.373317 16 17 18 19 16 H 0.000000 17 S 3.488683 0.000000 18 O 2.821347 1.403498 0.000000 19 O 4.333594 1.405152 2.632108 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 -4.004220 0.826820 -0.474428 2 6 0 -3.647514 -0.457611 -0.667301 3 6 0 -2.415118 -0.980595 -0.051771 4 6 0 -1.892430 1.350974 0.622115 5 6 0 -3.149549 1.719529 0.306194 6 1 0 -4.913381 1.250533 -0.895415 7 1 0 -4.234240 -1.150957 -1.262138 8 1 0 -1.210025 1.990219 1.174407 9 1 0 -3.562824 2.686006 0.586443 10 6 0 -1.370389 0.052591 0.170538 11 6 0 -0.080569 -0.156630 -0.083923 12 1 0 0.312495 -1.103074 -0.425828 13 6 0 -2.260906 -2.277152 0.297518 14 1 0 -3.001277 -3.039899 0.105068 15 1 0 -1.368666 -2.659501 0.776113 16 1 0 0.676944 0.607537 0.005652 17 16 0 4.076307 -0.152595 -0.187841 18 8 0 3.159477 -0.447072 0.833194 19 8 0 4.966052 0.871211 -0.554757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2174513 0.2721063 0.2513830 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 301.7305484613 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001158 0.000041 -0.000021 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.994257952840E-02 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639605 -0.002077274 0.000712309 2 6 -0.001102435 0.000027129 0.001179347 3 6 0.010373920 -0.000847471 0.015728300 4 6 -0.003547897 -0.001190362 -0.004258439 5 6 0.000057561 0.001476278 -0.002960658 6 1 -0.000205111 0.000058800 0.000523124 7 1 -0.000972345 0.000052754 0.001333238 8 1 -0.000406101 0.001006822 -0.000321304 9 1 -0.000107189 0.000685170 0.000581322 10 6 -0.005846520 0.000639061 0.006308011 11 6 0.009321419 -0.000089306 -0.003428023 12 1 0.000258592 0.000084272 0.000167224 13 6 -0.004771870 -0.003458523 -0.014518608 14 1 -0.001208285 0.001473731 -0.001027786 15 1 -0.001896503 -0.000240691 -0.000763143 16 1 0.000329189 0.002509072 0.001093382 17 16 0.001536538 -0.000097345 -0.001727669 18 8 -0.000854737 0.000108008 0.000414953 19 8 -0.000318623 -0.000120124 0.000964420 ------------------------------------------------------------------- Cartesian Forces: Max 0.015728300 RMS 0.003871354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018185798 RMS 0.002597224 Search for a local minimum. Step number 18 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 18 11 ITU= 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01565482 RMS(Int)= 0.00001489 Iteration 2 RMS(Cart)= 0.00002223 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54532 0.00122 0.00000 0.00335 0.00334 2.54866 R2 2.76234 0.00326 0.00000 0.00896 0.00895 2.77129 R3 2.05567 0.00004 0.00000 0.00011 0.00011 2.05578 R4 2.78450 0.00162 0.00000 0.00444 0.00444 2.78894 R5 2.05173 0.00073 0.00000 0.00202 0.00202 2.05375 R6 2.80823 0.00207 0.00000 0.00569 0.00569 2.81392 R7 2.55417 -0.01819 0.00000 -0.05000 -0.05000 2.50417 R8 2.54657 0.00042 0.00000 0.00116 0.00116 2.54773 R9 2.05219 0.00094 0.00000 0.00258 0.00258 2.05477 R10 2.77876 0.00565 0.00000 0.01553 0.01553 2.79430 R11 2.05574 -0.00002 0.00000 -0.00006 -0.00006 2.05568 R12 2.51565 0.01079 0.00000 0.02968 0.02968 2.54533 R13 2.04156 0.00040 0.00000 0.00111 0.00111 2.04267 R14 2.04038 0.00041 0.00000 0.00112 0.00112 2.04150 R15 6.01182 0.00026 0.00000 0.00071 0.00071 6.01253 R16 2.04140 -0.00137 0.00000 -0.00378 -0.00378 2.03763 R17 2.04522 -0.00174 0.00000 -0.00478 -0.00478 2.04044 R18 2.65223 0.00137 0.00000 0.00376 0.00376 2.65599 R19 2.65535 -0.00102 0.00000 -0.00281 -0.00281 2.65255 A1 2.09902 0.00037 0.00000 0.00100 0.00100 2.10002 A2 2.13810 -0.00046 0.00000 -0.00125 -0.00125 2.13685 A3 2.04593 0.00010 0.00000 0.00026 0.00026 2.04619 A4 2.09456 0.00004 0.00000 0.00010 0.00009 2.09465 A5 2.14636 -0.00024 0.00000 -0.00067 -0.00066 2.14570 A6 2.04225 0.00021 0.00000 0.00057 0.00057 2.04282 A7 1.98637 0.00129 0.00000 0.00356 0.00356 1.98993 A8 2.14582 -0.00103 0.00000 -0.00284 -0.00284 2.14297 A9 2.15085 -0.00028 0.00000 -0.00076 -0.00077 2.15008 A10 2.14651 -0.00050 0.00000 -0.00138 -0.00138 2.14513 A11 2.09518 0.00016 0.00000 0.00044 0.00044 2.09562 A12 2.04075 0.00038 0.00000 0.00104 0.00104 2.04180 A13 2.09856 0.00017 0.00000 0.00047 0.00046 2.09902 A14 2.04656 0.00021 0.00000 0.00057 0.00057 2.04714 A15 2.13765 -0.00034 0.00000 -0.00095 -0.00095 2.13671 A16 1.99352 -0.00076 0.00000 -0.00210 -0.00210 1.99142 A17 2.14515 0.00047 0.00000 0.00130 0.00131 2.14646 A18 2.14296 0.00028 0.00000 0.00076 0.00076 2.14372 A19 2.15399 -0.00003 0.00000 -0.00008 -0.00008 2.15391 A20 2.15636 0.00017 0.00000 0.00046 0.00046 2.15682 A21 1.97254 -0.00011 0.00000 -0.00029 -0.00030 1.97224 A22 1.59050 0.00073 0.00000 0.00202 0.00202 1.59252 A23 2.15685 -0.00051 0.00000 -0.00141 -0.00141 2.15544 A24 2.14985 -0.00050 0.00000 -0.00136 -0.00137 2.14848 A25 1.97616 0.00105 0.00000 0.00289 0.00289 1.97905 A26 2.42870 -0.00015 0.00000 -0.00042 -0.00042 2.42828 A27 1.91766 0.00111 0.00000 0.00306 0.00306 1.92072 D1 0.03691 -0.00029 0.00000 -0.00081 -0.00081 0.03611 D2 -3.11073 -0.00053 0.00000 -0.00146 -0.00145 -3.11219 D3 -3.12327 0.00006 0.00000 0.00017 0.00017 -3.12310 D4 0.01227 -0.00017 0.00000 -0.00048 -0.00048 0.01179 D5 0.22060 -0.00082 0.00000 -0.00226 -0.00226 0.21834 D6 -2.95091 0.00045 0.00000 0.00125 0.00125 -2.94967 D7 -2.90336 -0.00116 0.00000 -0.00318 -0.00318 -2.90653 D8 0.20831 0.00012 0.00000 0.00034 0.00034 0.20864 D9 -0.48695 0.00129 0.00000 0.00354 0.00355 -0.48340 D10 2.63658 0.00019 0.00000 0.00052 0.00052 2.63710 D11 2.66035 0.00151 0.00000 0.00416 0.00416 2.66451 D12 -0.49931 0.00041 0.00000 0.00113 0.00114 -0.49817 D13 0.68210 -0.00212 0.00000 -0.00584 -0.00584 0.67627 D14 -2.40111 -0.00188 0.00000 -0.00516 -0.00516 -2.40627 D15 -2.44137 -0.00101 0.00000 -0.00278 -0.00277 -2.44414 D16 0.75860 -0.00076 0.00000 -0.00210 -0.00209 0.75651 D17 0.06140 -0.00066 0.00000 -0.00181 -0.00182 0.05958 D18 -3.10938 0.00127 0.00000 0.00349 0.00349 -3.10589 D19 -3.09995 -0.00185 0.00000 -0.00508 -0.00508 -3.10503 D20 0.01245 0.00008 0.00000 0.00022 0.00022 0.01268 D21 3.10951 0.00140 0.00000 0.00385 0.00385 3.11336 D22 -0.00055 0.00004 0.00000 0.00012 0.00012 -0.00043 D23 0.01056 0.00036 0.00000 0.00100 0.00099 0.01155 D24 -3.09950 -0.00099 0.00000 -0.00273 -0.00273 -3.10223 D25 -0.46347 0.00144 0.00000 0.00396 0.00395 -0.45951 D26 2.61983 0.00120 0.00000 0.00330 0.00330 2.62313 D27 2.71824 0.00048 0.00000 0.00133 0.00132 2.71956 D28 -0.48165 0.00024 0.00000 0.00067 0.00067 -0.48098 D29 -0.05189 0.00007 0.00000 0.00020 0.00020 -0.05169 D30 3.06162 0.00154 0.00000 0.00424 0.00424 3.06586 D31 -3.13015 0.00037 0.00000 0.00103 0.00103 -3.12913 D32 -0.01665 0.00184 0.00000 0.00506 0.00506 -0.01158 D33 -2.68259 -0.00005 0.00000 -0.00013 -0.00013 -2.68272 D34 0.48443 -0.00138 0.00000 -0.00379 -0.00379 0.48064 D35 -1.87027 -0.00063 0.00000 -0.00172 -0.00172 -1.87200 D36 2.18883 0.00000 0.00000 -0.00001 -0.00001 2.18882 Item Value Threshold Converged? Maximum Force 0.018186 0.000450 NO RMS Force 0.002597 0.000300 NO Maximum Displacement 0.043129 0.001800 NO RMS Displacement 0.015659 0.001200 NO Predicted change in Energy=-3.848680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.381886 -1.067094 0.331762 2 6 0 -2.444464 -1.408627 1.239270 3 6 0 -1.279534 -0.530686 1.463499 4 6 0 -2.048687 0.804822 -0.492719 5 6 0 -3.228103 0.152106 -0.468575 6 1 0 -4.264247 -1.675998 0.146989 7 1 0 -2.502013 -2.315291 1.835737 8 1 0 -1.879516 1.697176 -1.090538 9 1 0 -4.088104 0.479861 -1.048512 10 6 0 -0.898421 0.285210 0.277592 11 6 0 0.379947 0.474241 -0.102224 12 1 0 1.227311 0.089234 0.447475 13 6 0 -0.647889 -0.459610 2.626251 14 1 0 -0.898667 -1.071286 3.478084 15 1 0 0.184634 0.204225 2.805408 16 1 0 0.664569 1.007076 -0.997858 17 16 0 3.990711 1.878516 -1.632608 18 8 0 3.098396 2.401893 -0.681161 19 8 0 4.377100 2.105129 -2.962882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348693 0.000000 3 C 2.447129 1.475846 0.000000 4 C 2.441568 2.838270 2.490374 0.000000 5 C 1.466505 2.442685 2.827726 1.348200 0.000000 6 H 1.087873 2.139199 3.457376 3.387093 2.189630 7 H 2.143388 1.086796 2.194956 3.919479 3.453275 8 H 3.452715 3.923415 3.441868 1.087338 2.143074 9 H 2.190199 3.391443 3.901214 2.138628 1.087820 10 C 2.828296 2.486797 1.489063 1.478678 2.449878 11 C 4.088453 3.649944 2.493039 2.481942 3.640881 12 H 4.753438 4.043817 2.775046 3.482555 4.549046 13 C 3.620560 2.460088 1.325149 3.645408 4.075494 14 H 4.008208 2.741456 2.120345 4.539780 4.743320 15 H 4.522746 3.459225 2.117688 4.028160 4.729530 16 H 4.737495 4.528404 3.493211 2.767278 4.020449 17 S 8.178665 7.775890 6.570055 6.239110 7.513105 18 O 7.419834 6.995099 5.689100 5.392458 6.717985 19 O 9.006639 8.748617 7.651005 7.005944 8.238628 6 7 8 9 10 6 H 0.000000 7 H 2.523100 0.000000 8 H 4.312392 5.005046 0.000000 9 H 2.471433 4.318270 2.522198 0.000000 10 C 3.897715 3.429567 2.197266 3.459844 0.000000 11 C 5.123883 4.454534 2.752728 4.567163 1.346929 12 H 5.776119 4.649395 3.821431 5.535721 2.141495 13 C 4.550207 2.739752 4.470252 5.120700 2.476635 14 H 4.773783 2.610665 5.431276 5.750534 3.476094 15 H 5.513163 3.808713 4.654891 5.760639 2.751257 16 H 5.727372 5.393943 2.637650 4.782094 2.142615 17 S 9.162198 8.471889 5.897991 8.219773 5.485536 18 O 8.457159 7.742815 5.044187 7.448150 4.623213 19 O 9.931823 9.480984 6.543496 8.829835 6.453209 11 12 13 14 15 11 C 0.000000 12 H 1.080936 0.000000 13 C 3.061552 2.926546 0.000000 14 H 4.103914 3.879585 1.078266 0.000000 15 H 2.926666 2.580745 1.079754 1.803597 0.000000 16 H 1.080316 1.802248 4.124061 5.176616 3.916597 17 S 4.165535 3.894182 6.717241 7.663323 6.081567 18 O 3.382451 3.181693 5.758630 6.733409 5.047367 19 O 5.178841 5.061180 7.941462 8.911194 7.379931 16 17 18 19 16 H 0.000000 17 S 3.496504 0.000000 18 O 2.822999 1.405490 0.000000 19 O 4.341651 1.403666 2.632377 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 -4.022622 0.815417 -0.474594 2 6 0 -3.661511 -0.470481 -0.661784 3 6 0 -2.422211 -0.986071 -0.048251 4 6 0 -1.906480 1.358111 0.615673 5 6 0 -3.166236 1.719744 0.299637 6 1 0 -4.935844 1.231951 -0.894107 7 1 0 -4.249848 -1.169904 -1.249825 8 1 0 -1.226561 2.004634 1.165239 9 1 0 -3.582673 2.685737 0.576749 10 6 0 -1.376729 0.051607 0.169692 11 6 0 -0.070922 -0.158239 -0.085357 12 1 0 0.324882 -1.105955 -0.422401 13 6 0 -2.267889 -2.255508 0.299220 14 1 0 -3.008244 -3.017323 0.114372 15 1 0 -1.375909 -2.631675 0.777487 16 1 0 0.685974 0.607325 0.004665 17 16 0 4.093375 -0.153265 -0.186815 18 8 0 3.171721 -0.442663 0.834070 19 8 0 4.983506 0.867658 -0.555139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2324683 0.2699691 0.2496805 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 301.4569228190 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002128 0.000047 -0.000227 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100630901905E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001670633 -0.000121425 0.000818445 2 6 -0.003540039 0.000841866 -0.002373566 3 6 -0.005320720 -0.001628051 -0.016136183 4 6 0.001151715 -0.003528995 -0.001161477 5 6 0.001533584 -0.000674559 -0.000602982 6 1 -0.000023828 0.000384066 0.000422029 7 1 -0.000850623 0.000648740 0.000852632 8 1 -0.000093046 0.000035955 0.000346605 9 1 -0.000011014 0.000366392 0.000723509 10 6 0.007479516 0.004348078 -0.003189243 11 6 -0.010385443 -0.002627705 0.002297761 12 1 -0.001186901 0.000193383 0.000007192 13 6 0.010163953 -0.001477738 0.013635584 14 1 -0.000701878 0.000520950 0.001770584 15 1 0.000552497 0.000943972 0.001022188 16 1 -0.000787016 0.001891777 0.001911576 17 16 -0.000130581 0.000384281 0.001046610 18 8 0.000390398 -0.000629651 -0.000928950 19 8 0.000088791 0.000128664 -0.000462313 ------------------------------------------------------------------- Cartesian Forces: Max 0.016136183 RMS 0.003861193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019187919 RMS 0.002679123 Search for a local minimum. Step number 19 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 19 11 ITU= 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01269263 RMS(Int)= 0.00001054 Iteration 2 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54866 -0.00232 0.00000 -0.00604 -0.00604 2.54262 R2 2.77129 -0.00095 0.00000 -0.00248 -0.00248 2.76881 R3 2.05578 -0.00027 0.00000 -0.00070 -0.00070 2.05509 R4 2.78894 0.00174 0.00000 0.00453 0.00453 2.79347 R5 2.05375 -0.00003 0.00000 -0.00007 -0.00007 2.05367 R6 2.81392 0.00004 0.00000 0.00009 0.00009 2.81401 R7 2.50417 0.01919 0.00000 0.05000 0.05000 2.55417 R8 2.54773 -0.00160 0.00000 -0.00418 -0.00418 2.54355 R9 2.05477 -0.00018 0.00000 -0.00046 -0.00046 2.05431 R10 2.79430 -0.00244 0.00000 -0.00637 -0.00637 2.78793 R11 2.05568 -0.00027 0.00000 -0.00069 -0.00069 2.05499 R12 2.54533 -0.01258 0.00000 -0.03279 -0.03279 2.51254 R13 2.04267 -0.00086 0.00000 -0.00223 -0.00223 2.04044 R14 2.04150 -0.00086 0.00000 -0.00224 -0.00224 2.03926 R15 6.01253 0.00024 0.00000 0.00063 0.00063 6.01316 R16 2.03763 0.00127 0.00000 0.00330 0.00330 2.04093 R17 2.04044 0.00118 0.00000 0.00306 0.00306 2.04350 R18 2.65599 -0.00061 0.00000 -0.00160 -0.00160 2.65439 R19 2.65255 0.00048 0.00000 0.00126 0.00126 2.65380 A1 2.10002 0.00020 0.00000 0.00052 0.00052 2.10054 A2 2.13685 -0.00014 0.00000 -0.00036 -0.00036 2.13649 A3 2.04619 -0.00006 0.00000 -0.00016 -0.00016 2.04603 A4 2.09465 0.00027 0.00000 0.00072 0.00072 2.09537 A5 2.14570 -0.00033 0.00000 -0.00087 -0.00087 2.14483 A6 2.04282 0.00006 0.00000 0.00015 0.00015 2.04297 A7 1.98993 -0.00093 0.00000 -0.00243 -0.00244 1.98749 A8 2.14297 0.00037 0.00000 0.00097 0.00097 2.14394 A9 2.15008 0.00054 0.00000 0.00140 0.00141 2.15149 A10 2.14513 -0.00012 0.00000 -0.00032 -0.00032 2.14481 A11 2.09562 0.00035 0.00000 0.00090 0.00090 2.09652 A12 2.04180 -0.00019 0.00000 -0.00051 -0.00051 2.04129 A13 2.09902 0.00031 0.00000 0.00082 0.00082 2.09984 A14 2.04714 -0.00013 0.00000 -0.00033 -0.00033 2.04680 A15 2.13671 -0.00017 0.00000 -0.00043 -0.00043 2.13627 A16 1.99142 0.00086 0.00000 0.00225 0.00225 1.99367 A17 2.14646 0.00011 0.00000 0.00028 0.00028 2.14674 A18 2.14372 -0.00097 0.00000 -0.00253 -0.00253 2.14119 A19 2.15391 -0.00049 0.00000 -0.00127 -0.00127 2.15264 A20 2.15682 -0.00043 0.00000 -0.00111 -0.00112 2.15570 A21 1.97224 0.00094 0.00000 0.00245 0.00245 1.97469 A22 1.59252 0.00070 0.00000 0.00181 0.00181 1.59433 A23 2.15544 0.00044 0.00000 0.00115 0.00115 2.15659 A24 2.14848 0.00049 0.00000 0.00127 0.00127 2.14975 A25 1.97905 -0.00090 0.00000 -0.00234 -0.00234 1.97671 A26 2.42828 -0.00018 0.00000 -0.00047 -0.00047 2.42782 A27 1.92072 0.00110 0.00000 0.00286 0.00286 1.92357 D1 0.03611 0.00019 0.00000 0.00049 0.00049 0.03660 D2 -3.11219 -0.00012 0.00000 -0.00031 -0.00031 -3.11250 D3 -3.12310 0.00029 0.00000 0.00076 0.00076 -3.12234 D4 0.01179 -0.00001 0.00000 -0.00004 -0.00004 0.01176 D5 0.21834 -0.00065 0.00000 -0.00169 -0.00169 0.21665 D6 -2.94967 0.00022 0.00000 0.00056 0.00057 -2.94910 D7 -2.90653 -0.00075 0.00000 -0.00194 -0.00195 -2.90848 D8 0.20864 0.00012 0.00000 0.00031 0.00031 0.20895 D9 -0.48340 0.00145 0.00000 0.00377 0.00377 -0.47963 D10 2.63710 0.00030 0.00000 0.00079 0.00079 2.63789 D11 2.66451 0.00174 0.00000 0.00453 0.00453 2.66904 D12 -0.49817 0.00059 0.00000 0.00155 0.00155 -0.49663 D13 0.67627 -0.00195 0.00000 -0.00509 -0.00508 0.67118 D14 -2.40627 -0.00191 0.00000 -0.00498 -0.00497 -2.41125 D15 -2.44414 -0.00080 0.00000 -0.00208 -0.00208 -2.44622 D16 0.75651 -0.00076 0.00000 -0.00197 -0.00197 0.75454 D17 0.05958 -0.00053 0.00000 -0.00139 -0.00139 0.05820 D18 -3.10589 0.00118 0.00000 0.00308 0.00308 -3.10281 D19 -3.10503 -0.00180 0.00000 -0.00470 -0.00470 -3.10973 D20 0.01268 -0.00009 0.00000 -0.00023 -0.00023 0.01245 D21 3.11336 0.00084 0.00000 0.00219 0.00220 3.11555 D22 -0.00043 -0.00007 0.00000 -0.00018 -0.00018 -0.00061 D23 0.01155 -0.00003 0.00000 -0.00008 -0.00008 0.01147 D24 -3.10223 -0.00094 0.00000 -0.00246 -0.00246 -3.10469 D25 -0.45951 0.00094 0.00000 0.00246 0.00246 -0.45705 D26 2.62313 0.00094 0.00000 0.00245 0.00246 2.62559 D27 2.71956 0.00012 0.00000 0.00031 0.00032 2.71987 D28 -0.48098 0.00012 0.00000 0.00031 0.00031 -0.48067 D29 -0.05169 0.00025 0.00000 0.00066 0.00066 -0.05102 D30 3.06586 0.00160 0.00000 0.00418 0.00418 3.07003 D31 -3.12913 0.00024 0.00000 0.00062 0.00062 -3.12851 D32 -0.01158 0.00158 0.00000 0.00413 0.00413 -0.00745 D33 -2.68272 -0.00011 0.00000 -0.00029 -0.00029 -2.68302 D34 0.48064 -0.00132 0.00000 -0.00343 -0.00344 0.47720 D35 -1.87200 -0.00061 0.00000 -0.00160 -0.00160 -1.87360 D36 2.18882 0.00000 0.00000 0.00000 0.00000 2.18882 Item Value Threshold Converged? Maximum Force 0.019188 0.000450 NO RMS Force 0.002679 0.000300 NO Maximum Displacement 0.038488 0.001800 NO RMS Displacement 0.012695 0.001200 NO Predicted change in Energy=-3.685743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.380006 -1.063496 0.326465 2 6 0 -2.446651 -1.406569 1.232840 3 6 0 -1.276384 -0.531907 1.457864 4 6 0 -2.042860 0.801746 -0.499431 5 6 0 -3.221725 0.152603 -0.475304 6 1 0 -4.264411 -1.669066 0.142675 7 1 0 -2.509102 -2.312120 1.830433 8 1 0 -1.872080 1.693351 -1.097469 9 1 0 -4.080453 0.482354 -1.055306 10 6 0 -0.896504 0.283707 0.271307 11 6 0 0.364963 0.471666 -0.104389 12 1 0 1.211299 0.087414 0.445102 13 6 0 -0.631638 -0.460896 2.643657 14 1 0 -0.884888 -1.070500 3.498451 15 1 0 0.203010 0.202448 2.824519 16 1 0 0.647074 1.007139 -0.997813 17 16 0 3.982350 1.877683 -1.629281 18 8 0 3.086874 2.398343 -0.680564 19 8 0 4.372269 2.106999 -2.958765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345498 0.000000 3 C 2.447014 1.478241 0.000000 4 C 2.439096 2.835571 2.489401 0.000000 5 C 1.465191 2.439162 2.826666 1.345991 0.000000 6 H 1.087504 2.135794 3.457045 3.384154 2.188052 7 H 2.139966 1.086757 2.197171 3.916862 3.449509 8 H 3.449875 3.920456 3.440401 1.087096 2.140686 9 H 2.188509 3.387174 3.899686 2.136070 1.087452 10 C 2.825912 2.486872 1.489112 1.475307 2.445663 11 C 4.070276 3.636086 2.478268 2.462239 3.619904 12 H 4.734844 4.029034 2.756413 3.462941 4.528034 13 C 3.645001 2.485754 1.351608 3.669443 4.100347 14 H 4.035735 2.772191 2.146473 4.563908 4.769436 15 H 4.547625 3.484693 2.143742 4.056074 4.756062 16 H 4.717904 4.513639 3.478319 2.743414 3.996355 17 S 8.165768 7.765958 6.556743 6.223934 7.497083 18 O 7.403983 6.982719 5.674263 5.375509 6.699544 19 O 8.996807 8.741418 7.640531 6.993275 8.225325 6 7 8 9 10 6 H 0.000000 7 H 2.518561 0.000000 8 H 4.308951 5.002220 0.000000 9 H 2.469334 4.313434 2.518969 0.000000 10 C 3.895210 3.430694 2.193717 3.454981 0.000000 11 C 5.106356 4.444463 2.735523 4.545996 1.329577 12 H 5.758479 4.638781 3.803391 5.514511 2.124045 13 C 4.572923 2.759210 4.491715 5.144547 2.500526 14 H 4.800072 2.638556 5.453064 5.775785 3.499782 15 H 5.536489 3.829728 4.680896 5.786143 2.781084 16 H 5.708369 5.383113 2.612845 4.756913 2.125242 17 S 9.150318 8.465401 5.881424 8.202754 5.473227 18 O 8.441737 7.733596 5.026136 7.428460 4.609234 19 O 9.923197 9.477252 6.528968 8.815392 6.443425 11 12 13 14 15 11 C 0.000000 12 H 1.079756 0.000000 13 C 3.068328 2.920737 0.000000 14 H 4.113497 3.880426 1.080012 0.000000 15 H 2.945710 2.586795 1.081376 1.805021 0.000000 16 H 1.079132 1.801734 4.129229 5.184581 3.931278 17 S 4.169852 3.897031 6.709384 7.659988 6.076690 18 O 3.384207 3.182027 5.749175 6.728442 5.042245 19 O 5.184619 5.065251 7.938532 8.912342 7.379459 16 17 18 19 16 H 0.000000 17 S 3.504377 0.000000 18 O 2.826432 1.404645 0.000000 19 O 4.351103 1.404333 2.631980 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 -4.016442 0.820496 -0.469775 2 6 0 -3.659264 -0.462631 -0.660500 3 6 0 -2.416561 -0.983430 -0.052510 4 6 0 -1.898118 1.358690 0.612927 5 6 0 -3.156232 1.721694 0.301370 6 1 0 -4.930751 1.238813 -0.884159 7 1 0 -4.252248 -1.159334 -1.247028 8 1 0 -1.216613 2.003355 1.162230 9 1 0 -3.570547 2.687157 0.582044 10 6 0 -1.371749 0.054742 0.166623 11 6 0 -0.082537 -0.150917 -0.085195 12 1 0 0.312411 -1.097220 -0.423425 13 6 0 -2.259189 -2.279324 0.297828 14 1 0 -3.002195 -3.041626 0.115443 15 1 0 -1.365954 -2.659071 0.774583 16 1 0 0.672508 0.614225 0.009626 17 16 0 4.086075 -0.153640 -0.186852 18 8 0 3.162217 -0.441709 0.831249 19 8 0 4.979876 0.866211 -0.551785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2200497 0.2709592 0.2502999 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 301.4939968318 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000893 -0.000054 0.000099 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101442485881E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000897584 0.000114164 -0.001220891 2 6 0.002350571 0.001446439 0.002355535 3 6 0.008042974 -0.001294071 0.013701394 4 6 -0.000111354 -0.001264275 -0.002300736 5 6 -0.001027210 -0.000879767 -0.001238815 6 1 -0.000380361 0.000162471 0.000268440 7 1 -0.000567267 0.000646686 0.001090268 8 1 -0.000097373 0.000371281 0.000048554 9 1 -0.000339678 0.000390817 0.000443713 10 6 -0.010862332 -0.000291906 0.006534415 11 6 0.010373851 0.000451717 -0.003368597 12 1 0.000727094 -0.000025154 0.000196107 13 6 -0.005749643 -0.003163896 -0.015072399 14 1 -0.001027899 0.001185406 -0.001020926 15 1 -0.001382428 -0.000151852 -0.000737382 16 1 0.000608273 0.002418336 0.000661935 17 16 0.000580752 0.000181227 -0.000159100 18 8 -0.000163474 -0.000309157 -0.000323478 19 8 -0.000076912 0.000011532 0.000141960 ------------------------------------------------------------------- Cartesian Forces: Max 0.015072399 RMS 0.003854059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018770319 RMS 0.002631967 Search for a local minimum. Step number 20 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 20 11 ITU= 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01547903 RMS(Int)= 0.00001528 Iteration 2 RMS(Cart)= 0.00002682 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54262 0.00203 0.00000 0.00541 0.00541 2.54803 R2 2.76881 0.00032 0.00000 0.00085 0.00085 2.76966 R3 2.05509 0.00017 0.00000 0.00046 0.00046 2.05555 R4 2.79347 -0.00205 0.00000 -0.00545 -0.00545 2.78802 R5 2.05367 0.00009 0.00000 0.00025 0.00025 2.05392 R6 2.81401 -0.00057 0.00000 -0.00151 -0.00151 2.81251 R7 2.55417 -0.01877 0.00000 -0.05000 -0.05000 2.50417 R8 2.54355 0.00142 0.00000 0.00379 0.00379 2.54735 R9 2.05431 0.00026 0.00000 0.00070 0.00070 2.05501 R10 2.78793 0.00202 0.00000 0.00539 0.00539 2.79332 R11 2.05499 0.00015 0.00000 0.00040 0.00040 2.05539 R12 2.51254 0.01262 0.00000 0.03363 0.03363 2.54616 R13 2.04044 0.00081 0.00000 0.00217 0.00217 2.04261 R14 2.03926 0.00081 0.00000 0.00216 0.00216 2.04142 R15 6.01316 0.00024 0.00000 0.00063 0.00063 6.01379 R16 2.04093 -0.00124 0.00000 -0.00329 -0.00329 2.03763 R17 2.04350 -0.00128 0.00000 -0.00342 -0.00342 2.04009 R18 2.65439 0.00026 0.00000 0.00070 0.00070 2.65509 R19 2.65380 -0.00015 0.00000 -0.00041 -0.00041 2.65339 A1 2.10054 -0.00015 0.00000 -0.00041 -0.00041 2.10013 A2 2.13649 0.00011 0.00000 0.00028 0.00028 2.13677 A3 2.04603 0.00005 0.00000 0.00014 0.00014 2.04617 A4 2.09537 0.00016 0.00000 0.00042 0.00042 2.09579 A5 2.14483 0.00008 0.00000 0.00022 0.00022 2.14505 A6 2.04297 -0.00024 0.00000 -0.00064 -0.00064 2.04233 A7 1.98749 0.00166 0.00000 0.00443 0.00443 1.99192 A8 2.14394 -0.00110 0.00000 -0.00293 -0.00293 2.14101 A9 2.15149 -0.00058 0.00000 -0.00155 -0.00155 2.14993 A10 2.14481 -0.00014 0.00000 -0.00037 -0.00037 2.14443 A11 2.09652 0.00022 0.00000 0.00058 0.00058 2.09710 A12 2.04129 -0.00005 0.00000 -0.00014 -0.00014 2.04115 A13 2.09984 -0.00030 0.00000 -0.00080 -0.00080 2.09904 A14 2.04680 0.00012 0.00000 0.00033 0.00032 2.04713 A15 2.13627 0.00020 0.00000 0.00054 0.00054 2.13681 A16 1.99367 -0.00045 0.00000 -0.00120 -0.00121 1.99246 A17 2.14674 0.00016 0.00000 0.00042 0.00042 2.14716 A18 2.14119 0.00029 0.00000 0.00076 0.00077 2.14196 A19 2.15264 0.00016 0.00000 0.00043 0.00043 2.15307 A20 2.15570 0.00026 0.00000 0.00070 0.00070 2.15640 A21 1.97469 -0.00041 0.00000 -0.00108 -0.00108 1.97361 A22 1.59433 0.00067 0.00000 0.00178 0.00178 1.59611 A23 2.15659 -0.00054 0.00000 -0.00144 -0.00144 2.15515 A24 2.14975 -0.00047 0.00000 -0.00124 -0.00124 2.14850 A25 1.97671 0.00103 0.00000 0.00274 0.00274 1.97944 A26 2.42782 -0.00013 0.00000 -0.00036 -0.00036 2.42746 A27 1.92357 0.00107 0.00000 0.00285 0.00285 1.92643 D1 0.03660 -0.00035 0.00000 -0.00093 -0.00092 0.03567 D2 -3.11250 -0.00051 0.00000 -0.00136 -0.00135 -3.11385 D3 -3.12234 -0.00004 0.00000 -0.00010 -0.00010 -3.12243 D4 0.01176 -0.00020 0.00000 -0.00053 -0.00052 0.01123 D5 0.21665 -0.00081 0.00000 -0.00215 -0.00215 0.21450 D6 -2.94910 0.00031 0.00000 0.00084 0.00084 -2.94827 D7 -2.90848 -0.00111 0.00000 -0.00294 -0.00294 -2.91142 D8 0.20895 0.00002 0.00000 0.00005 0.00005 0.20900 D9 -0.47963 0.00115 0.00000 0.00306 0.00307 -0.47656 D10 2.63789 0.00032 0.00000 0.00085 0.00085 2.63874 D11 2.66904 0.00130 0.00000 0.00346 0.00347 2.67251 D12 -0.49663 0.00047 0.00000 0.00125 0.00125 -0.49538 D13 0.67118 -0.00174 0.00000 -0.00464 -0.00464 0.66654 D14 -2.41125 -0.00161 0.00000 -0.00430 -0.00430 -2.41555 D15 -2.44622 -0.00090 0.00000 -0.00239 -0.00239 -2.44860 D16 0.75454 -0.00077 0.00000 -0.00205 -0.00205 0.75249 D17 0.05820 -0.00055 0.00000 -0.00147 -0.00147 0.05672 D18 -3.10281 0.00090 0.00000 0.00239 0.00239 -3.10042 D19 -3.10973 -0.00143 0.00000 -0.00382 -0.00382 -3.11354 D20 0.01245 0.00002 0.00000 0.00005 0.00005 0.01250 D21 3.11555 0.00121 0.00000 0.00323 0.00323 3.11878 D22 -0.00061 0.00003 0.00000 0.00009 0.00009 -0.00052 D23 0.01147 0.00031 0.00000 0.00084 0.00083 0.01230 D24 -3.10469 -0.00087 0.00000 -0.00231 -0.00231 -3.10700 D25 -0.45705 0.00132 0.00000 0.00351 0.00351 -0.45354 D26 2.62559 0.00119 0.00000 0.00316 0.00316 2.62875 D27 2.71987 0.00047 0.00000 0.00126 0.00126 2.72113 D28 -0.48067 0.00034 0.00000 0.00091 0.00091 -0.47976 D29 -0.05102 0.00015 0.00000 0.00040 0.00040 -0.05062 D30 3.07003 0.00140 0.00000 0.00373 0.00374 3.07377 D31 -3.12851 0.00031 0.00000 0.00083 0.00083 -3.12768 D32 -0.00745 0.00157 0.00000 0.00417 0.00417 -0.00329 D33 -2.68302 -0.00014 0.00000 -0.00038 -0.00038 -2.68339 D34 0.47720 -0.00128 0.00000 -0.00342 -0.00342 0.47378 D35 -1.87360 -0.00061 0.00000 -0.00162 -0.00162 -1.87522 D36 2.18882 0.00000 0.00000 -0.00001 -0.00001 2.18881 Item Value Threshold Converged? Maximum Force 0.018770 0.000450 NO RMS Force 0.002632 0.000300 NO Maximum Displacement 0.048842 0.001800 NO RMS Displacement 0.015479 0.001200 NO Predicted change in Energy=-3.639505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.387027 -1.065572 0.337379 2 6 0 -2.448518 -1.406533 1.243483 3 6 0 -1.278533 -0.534282 1.460251 4 6 0 -2.049880 0.797876 -0.497100 5 6 0 -3.230582 0.148057 -0.469298 6 1 0 -4.273030 -1.670944 0.159280 7 1 0 -2.509596 -2.309337 1.845595 8 1 0 -1.880876 1.689391 -1.096449 9 1 0 -4.091295 0.477256 -1.047065 10 6 0 -0.899673 0.281329 0.274366 11 6 0 0.378318 0.473594 -0.106661 12 1 0 1.226497 0.089990 0.442695 13 6 0 -0.643920 -0.464150 2.621443 14 1 0 -0.898284 -1.070653 3.475913 15 1 0 0.189611 0.198632 2.798673 16 1 0 0.660587 1.012792 -0.999176 17 16 0 4.001574 1.884583 -1.629374 18 8 0 3.102687 2.401655 -0.681376 19 8 0 4.393078 2.117215 -2.957587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348361 0.000000 3 C 2.447214 1.475356 0.000000 4 C 2.440647 2.836893 2.490149 0.000000 5 C 1.465639 2.441719 2.828293 1.347997 0.000000 6 H 1.087749 2.138750 3.457100 3.386489 2.188738 7 H 2.142791 1.086888 2.194271 3.918461 3.452150 8 H 3.451692 3.922021 3.441549 1.087466 2.142601 9 H 2.189291 3.390278 3.901470 2.138372 1.087664 10 C 2.829318 2.487365 1.488314 1.478160 2.450293 11 C 4.091946 3.653597 2.493228 2.480675 3.641654 12 H 4.757207 4.048034 2.774944 3.481230 4.549798 13 C 3.619847 2.458340 1.325149 3.646196 4.076555 14 H 4.005529 2.738574 2.120183 4.538987 4.742316 15 H 4.522004 3.457585 2.117541 4.029458 4.730741 16 H 4.742273 4.533121 3.493194 2.764941 4.021161 17 S 8.195301 7.790279 6.578467 6.251646 7.527642 18 O 7.428048 7.001661 5.692221 5.399538 6.725621 19 O 9.028674 8.767738 7.662565 7.021849 8.257685 6 7 8 9 10 6 H 0.000000 7 H 2.522084 0.000000 8 H 4.311742 5.004073 0.000000 9 H 2.470437 4.316753 2.521441 0.000000 10 C 3.899251 3.431058 2.196483 3.459916 0.000000 11 C 5.128822 4.460500 2.749873 4.567474 1.347372 12 H 5.781524 4.656532 3.818745 5.536088 2.141388 13 C 4.548521 2.736312 4.471077 5.121386 2.475867 14 H 4.769624 2.605494 5.430454 5.748797 3.475307 15 H 5.511522 3.805783 4.656314 5.761379 2.750546 16 H 5.734548 5.401789 2.631783 4.782204 2.142746 17 S 9.182056 8.488799 5.909765 8.234937 5.496988 18 O 8.467229 7.750919 5.051287 7.455898 4.629051 19 O 9.958235 9.503254 6.558153 8.850093 6.467551 11 12 13 14 15 11 C 0.000000 12 H 1.080903 0.000000 13 C 3.060537 2.924462 0.000000 14 H 4.104784 3.881005 1.078270 0.000000 15 H 2.924411 2.576348 1.079567 1.803678 0.000000 16 H 1.080275 1.803000 4.122133 5.176606 3.912587 17 S 4.175827 3.900652 6.720611 7.668507 6.081209 18 O 3.386724 3.182360 5.758343 6.734074 5.044806 19 O 5.191104 5.069397 7.947350 8.919133 7.381370 16 17 18 19 16 H 0.000000 17 S 3.509895 0.000000 18 O 2.827329 1.405013 0.000000 19 O 4.357363 1.404116 2.631948 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 -4.032340 0.809460 -0.469091 2 6 0 -3.668362 -0.475589 -0.654149 3 6 0 -2.423117 -0.985854 -0.049443 4 6 0 -1.912086 1.361396 0.606382 5 6 0 -3.173815 1.719185 0.294736 6 1 0 -4.950545 1.220931 -0.882357 7 1 0 -4.260040 -1.179164 -1.233998 8 1 0 -1.232365 2.010948 1.152865 9 1 0 -3.591944 2.684104 0.572425 10 6 0 -1.380631 0.054303 0.165903 11 6 0 -0.073513 -0.152711 -0.087072 12 1 0 0.324383 -1.100439 -0.421499 13 6 0 -2.264438 -2.254645 0.298423 14 1 0 -3.006293 -3.017026 0.122093 15 1 0 -1.370552 -2.627947 0.774948 16 1 0 0.681784 0.613729 0.008272 17 16 0 4.101157 -0.154227 -0.185376 18 8 0 3.173817 -0.438058 0.831257 19 8 0 4.995793 0.864212 -0.551365 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2407266 0.2690726 0.2488626 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 301.3834102246 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001853 0.000075 -0.000286 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102164552018E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001361623 -0.000451133 0.000716497 2 6 -0.003422740 0.000349502 -0.002129025 3 6 -0.005534069 -0.001486567 -0.015823552 4 6 0.001077147 -0.002870449 -0.001117479 5 6 0.001318933 -0.000252414 -0.000556323 6 1 -0.000102683 0.000288108 0.000404885 7 1 -0.000827586 0.000596801 0.000828457 8 1 -0.000061155 -0.000045653 0.000201305 9 1 -0.000028120 0.000328744 0.000499004 10 6 0.008208018 0.004145764 -0.003828358 11 6 -0.010713468 -0.002355965 0.002784837 12 1 -0.001126887 0.000165891 -0.000090300 13 6 0.009981514 -0.001116448 0.013938159 14 1 -0.000497513 0.000348670 0.001714829 15 1 0.000761945 0.000844281 0.001003700 16 1 -0.000723132 0.001634529 0.001790971 17 16 0.000285875 0.000274570 0.000286215 18 8 0.000051456 -0.000445434 -0.000549203 19 8 -0.000009159 0.000047203 -0.000074619 ------------------------------------------------------------------- Cartesian Forces: Max 0.015823552 RMS 0.003870329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019506634 RMS 0.002700776 Search for a local minimum. Step number 21 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 21 11 ITU= 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01271387 RMS(Int)= 0.00000973 Iteration 2 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54803 -0.00180 0.00000 -0.00462 -0.00462 2.54342 R2 2.76966 -0.00033 0.00000 -0.00085 -0.00085 2.76881 R3 2.05555 -0.00014 0.00000 -0.00037 -0.00037 2.05518 R4 2.78802 0.00215 0.00000 0.00552 0.00552 2.79354 R5 2.05392 0.00001 0.00000 0.00002 0.00002 2.05395 R6 2.81251 0.00049 0.00000 0.00127 0.00127 2.81377 R7 2.50417 0.01951 0.00000 0.05000 0.05000 2.55417 R8 2.54735 -0.00126 0.00000 -0.00323 -0.00323 2.54411 R9 2.05501 -0.00016 0.00000 -0.00040 -0.00040 2.05461 R10 2.79332 -0.00203 0.00000 -0.00522 -0.00522 2.78810 R11 2.05539 -0.00014 0.00000 -0.00037 -0.00037 2.05502 R12 2.54616 -0.01288 0.00000 -0.03300 -0.03300 2.51316 R13 2.04261 -0.00086 0.00000 -0.00220 -0.00220 2.04041 R14 2.04142 -0.00085 0.00000 -0.00219 -0.00219 2.03924 R15 6.01379 0.00022 0.00000 0.00057 0.00057 6.01436 R16 2.03763 0.00128 0.00000 0.00328 0.00328 2.04092 R17 2.04009 0.00127 0.00000 0.00326 0.00326 2.04334 R18 2.65509 -0.00008 0.00000 -0.00022 -0.00022 2.65487 R19 2.65339 0.00008 0.00000 0.00019 0.00019 2.65359 A1 2.10013 0.00019 0.00000 0.00048 0.00048 2.10061 A2 2.13677 -0.00016 0.00000 -0.00041 -0.00041 2.13636 A3 2.04617 -0.00003 0.00000 -0.00007 -0.00006 2.04610 A4 2.09579 0.00022 0.00000 0.00055 0.00055 2.09634 A5 2.14505 -0.00031 0.00000 -0.00080 -0.00080 2.14424 A6 2.04233 0.00010 0.00000 0.00025 0.00025 2.04257 A7 1.99192 -0.00098 0.00000 -0.00250 -0.00251 1.98942 A8 2.14101 0.00053 0.00000 0.00136 0.00136 2.14237 A9 2.14993 0.00042 0.00000 0.00108 0.00108 2.15102 A10 2.14443 -0.00011 0.00000 -0.00027 -0.00027 2.14416 A11 2.09710 0.00026 0.00000 0.00067 0.00067 2.09777 A12 2.04115 -0.00014 0.00000 -0.00035 -0.00035 2.04080 A13 2.09904 0.00033 0.00000 0.00085 0.00085 2.09989 A14 2.04713 -0.00010 0.00000 -0.00026 -0.00026 2.04687 A15 2.13681 -0.00022 0.00000 -0.00056 -0.00056 2.13625 A16 1.99246 0.00095 0.00000 0.00243 0.00243 1.99489 A17 2.14716 -0.00009 0.00000 -0.00024 -0.00024 2.14692 A18 2.14196 -0.00085 0.00000 -0.00219 -0.00219 2.13976 A19 2.15307 -0.00040 0.00000 -0.00103 -0.00103 2.15204 A20 2.15640 -0.00040 0.00000 -0.00103 -0.00103 2.15538 A21 1.97361 0.00082 0.00000 0.00209 0.00209 1.97570 A22 1.59611 0.00064 0.00000 0.00164 0.00164 1.59775 A23 2.15515 0.00046 0.00000 0.00118 0.00118 2.15633 A24 2.14850 0.00050 0.00000 0.00128 0.00128 2.14979 A25 1.97944 -0.00095 0.00000 -0.00243 -0.00243 1.97701 A26 2.42746 -0.00012 0.00000 -0.00031 -0.00031 2.42715 A27 1.92643 0.00107 0.00000 0.00273 0.00273 1.92916 D1 0.03567 0.00019 0.00000 0.00048 0.00048 0.03615 D2 -3.11385 -0.00008 0.00000 -0.00021 -0.00021 -3.11406 D3 -3.12243 0.00026 0.00000 0.00067 0.00067 -3.12176 D4 0.01123 -0.00001 0.00000 -0.00001 -0.00002 0.01121 D5 0.21450 -0.00059 0.00000 -0.00150 -0.00151 0.21299 D6 -2.94827 0.00011 0.00000 0.00029 0.00029 -2.94798 D7 -2.91142 -0.00066 0.00000 -0.00168 -0.00168 -2.91311 D8 0.20900 0.00004 0.00000 0.00011 0.00011 0.20911 D9 -0.47656 0.00138 0.00000 0.00354 0.00353 -0.47302 D10 2.63874 0.00040 0.00000 0.00102 0.00102 2.63976 D11 2.67251 0.00163 0.00000 0.00419 0.00418 2.67669 D12 -0.49538 0.00065 0.00000 0.00167 0.00167 -0.49371 D13 0.66654 -0.00179 0.00000 -0.00458 -0.00458 0.66196 D14 -2.41555 -0.00179 0.00000 -0.00458 -0.00458 -2.42012 D15 -2.44860 -0.00080 0.00000 -0.00205 -0.00205 -2.45066 D16 0.75249 -0.00080 0.00000 -0.00205 -0.00205 0.75044 D17 0.05672 -0.00039 0.00000 -0.00099 -0.00099 0.05573 D18 -3.10042 0.00091 0.00000 0.00234 0.00235 -3.09808 D19 -3.11354 -0.00148 0.00000 -0.00379 -0.00379 -3.11734 D20 0.01250 -0.00018 0.00000 -0.00046 -0.00046 0.01204 D21 3.11878 0.00067 0.00000 0.00172 0.00172 3.12051 D22 -0.00052 -0.00007 0.00000 -0.00017 -0.00017 -0.00069 D23 0.01230 -0.00006 0.00000 -0.00014 -0.00014 0.01216 D24 -3.10700 -0.00079 0.00000 -0.00203 -0.00203 -3.10904 D25 -0.45354 0.00086 0.00000 0.00220 0.00220 -0.45134 D26 2.62875 0.00089 0.00000 0.00227 0.00227 2.63102 D27 2.72113 0.00017 0.00000 0.00044 0.00044 2.72157 D28 -0.47976 0.00020 0.00000 0.00051 0.00051 -0.47925 D29 -0.05062 0.00029 0.00000 0.00076 0.00076 -0.04987 D30 3.07377 0.00144 0.00000 0.00368 0.00368 3.07745 D31 -3.12768 0.00023 0.00000 0.00060 0.00060 -3.12708 D32 -0.00329 0.00137 0.00000 0.00352 0.00352 0.00024 D33 -2.68339 -0.00020 0.00000 -0.00051 -0.00051 -2.68390 D34 0.47378 -0.00122 0.00000 -0.00314 -0.00314 0.47065 D35 -1.87522 -0.00060 0.00000 -0.00153 -0.00153 -1.87675 D36 2.18881 0.00000 0.00000 0.00000 0.00000 2.18881 Item Value Threshold Converged? Maximum Force 0.019507 0.000450 NO RMS Force 0.002701 0.000300 NO Maximum Displacement 0.038741 0.001800 NO RMS Displacement 0.012717 0.001200 NO Predicted change in Energy=-3.504243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.385683 -1.062525 0.331787 2 6 0 -2.450699 -1.405136 1.237279 3 6 0 -1.275375 -0.535384 1.455107 4 6 0 -2.044532 0.795776 -0.504048 5 6 0 -3.224953 0.148991 -0.476407 6 1 0 -4.273573 -1.664976 0.154360 7 1 0 -2.516309 -2.307061 1.840256 8 1 0 -1.873986 1.686546 -1.103679 9 1 0 -4.084428 0.480055 -1.054584 10 6 0 -0.897800 0.280423 0.268106 11 6 0 0.363347 0.471365 -0.108329 12 1 0 1.210424 0.088373 0.440862 13 6 0 -0.627181 -0.465109 2.639062 14 1 0 -0.883029 -1.070007 3.496414 15 1 0 0.208650 0.197240 2.817586 16 1 0 0.643578 1.012798 -0.998731 17 16 0 3.993374 1.883264 -1.626305 18 8 0 3.091092 2.398129 -0.680503 19 8 0 4.388220 2.118136 -2.953243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345917 0.000000 3 C 2.448087 1.478278 0.000000 4 C 2.439382 2.835702 2.490357 0.000000 5 C 1.465190 2.439569 2.828422 1.346287 0.000000 6 H 1.087555 2.136141 3.457906 3.384881 2.188138 7 H 2.140131 1.086901 2.197065 3.917388 3.449825 8 H 3.450099 3.920610 3.441322 1.087251 2.140715 9 H 2.188566 3.387573 3.901339 2.136339 1.087469 10 C 2.827919 2.488353 1.488985 1.475400 2.446879 11 C 4.074525 3.640161 2.478565 2.461650 3.621506 12 H 4.739269 4.033444 2.756258 3.462371 4.529639 13 C 3.645512 2.484727 1.351608 3.671220 4.102644 14 H 4.034625 2.770125 2.146320 4.564420 4.770102 15 H 4.548125 3.483837 2.143692 4.058119 4.758398 16 H 4.723579 4.518927 3.478588 2.741851 3.998065 17 S 8.183049 7.780731 6.565415 6.236859 7.512271 18 O 7.412791 6.989575 5.677355 5.382686 6.707660 19 O 9.018958 8.760407 7.651864 7.009101 8.244553 6 7 8 9 10 6 H 0.000000 7 H 2.518431 0.000000 8 H 4.309684 5.002822 0.000000 9 H 2.469509 4.313596 2.518748 0.000000 10 C 3.897866 3.433118 2.193608 3.456004 0.000000 11 C 5.112141 4.450736 2.733687 4.547327 1.329908 12 H 5.764594 4.645960 3.801756 5.515908 2.123990 13 C 4.572702 2.756752 4.493579 5.146739 2.500097 14 H 4.797823 2.634533 5.453571 5.776092 3.499408 15 H 5.536330 3.827806 4.683132 5.788282 2.780468 16 H 5.716508 5.391308 2.608271 4.758254 2.125346 17 S 9.170779 8.482443 5.893874 8.218683 5.484658 18 O 8.452461 7.741833 5.033629 7.436870 4.614736 19 O 9.949663 9.499080 6.543881 8.835949 6.457266 11 12 13 14 15 11 C 0.000000 12 H 1.079737 0.000000 13 C 3.066967 2.918084 0.000000 14 H 4.113813 3.880823 1.080006 0.000000 15 H 2.942797 2.581515 1.081291 1.805128 0.000000 16 H 1.079118 1.802306 4.127055 5.184105 3.926650 17 S 4.180288 3.903797 6.712506 7.664423 6.075770 18 O 3.388273 3.182663 5.748321 6.728168 5.038750 19 O 5.196632 5.073290 7.943631 8.918991 7.379777 16 17 18 19 16 H 0.000000 17 S 3.517484 0.000000 18 O 2.830324 1.404899 0.000000 19 O 4.366260 1.404219 2.631784 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 -4.026667 0.814584 -0.465069 2 6 0 -3.666277 -0.468415 -0.653553 3 6 0 -2.417443 -0.983776 -0.053451 4 6 0 -1.903770 1.362572 0.604327 5 6 0 -3.164236 1.721731 0.296561 6 1 0 -4.945859 1.227829 -0.873834 7 1 0 -4.262181 -1.169380 -1.232259 8 1 0 -1.222580 2.010455 1.150535 9 1 0 -3.580284 2.686402 0.577457 10 6 0 -1.375425 0.057512 0.163334 11 6 0 -0.085081 -0.145748 -0.086368 12 1 0 0.311920 -1.092109 -0.421965 13 6 0 -2.255025 -2.278897 0.297440 14 1 0 -2.998744 -3.042336 0.122926 15 1 0 -1.359564 -2.655377 0.772418 16 1 0 0.668606 0.620103 0.013251 17 16 0 4.094019 -0.154280 -0.185670 18 8 0 3.164214 -0.436989 0.828865 19 8 0 4.991777 0.862680 -0.548509 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2265925 0.2700459 0.2494651 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 301.3859302205 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000832 -0.000057 0.000071 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103028636097E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471242 0.000064367 -0.001012190 2 6 0.002131326 0.001496177 0.001949579 3 6 0.007648785 -0.001152148 0.013593894 4 6 -0.000450557 -0.001194351 -0.001986494 5 6 -0.000721010 -0.000681078 -0.000870959 6 1 -0.000323112 0.000173476 0.000274412 7 1 -0.000544877 0.000679053 0.001007719 8 1 -0.000071223 0.000232442 -0.000038216 9 1 -0.000253656 0.000293576 0.000325040 10 6 -0.010623666 -0.000632613 0.006048468 11 6 0.010038718 0.000766873 -0.002975134 12 1 0.000770076 -0.000045725 0.000114586 13 6 -0.006014610 -0.002831796 -0.014821164 14 1 -0.000851868 0.001026157 -0.001070988 15 1 -0.001240406 -0.000259093 -0.000758311 16 1 0.000656970 0.002188325 0.000553966 17 16 0.000382406 0.000244094 0.000118187 18 8 -0.000033055 -0.000395584 -0.000455437 19 8 -0.000028999 0.000027849 0.000003040 ------------------------------------------------------------------- Cartesian Forces: Max 0.014821164 RMS 0.003750620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018580340 RMS 0.002576770 Search for a local minimum. Step number 22 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 22 11 ITU= 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 ITU= 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01520247 RMS(Int)= 0.00001452 Iteration 2 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54342 0.00142 0.00000 0.00383 0.00383 2.54725 R2 2.76881 0.00015 0.00000 0.00040 0.00040 2.76921 R3 2.05518 0.00012 0.00000 0.00033 0.00033 2.05551 R4 2.79354 -0.00219 0.00000 -0.00590 -0.00590 2.78764 R5 2.05395 0.00003 0.00000 0.00008 0.00008 2.05402 R6 2.81377 -0.00065 0.00000 -0.00174 -0.00174 2.81203 R7 2.55417 -0.01858 0.00000 -0.05000 -0.05000 2.50417 R8 2.54411 0.00096 0.00000 0.00258 0.00258 2.54669 R9 2.05461 0.00020 0.00000 0.00054 0.00054 2.05515 R10 2.78810 0.00182 0.00000 0.00490 0.00490 2.79300 R11 2.05502 0.00012 0.00000 0.00031 0.00031 2.05533 R12 2.51316 0.01232 0.00000 0.03316 0.03316 2.54633 R13 2.04041 0.00080 0.00000 0.00216 0.00216 2.04257 R14 2.03924 0.00081 0.00000 0.00218 0.00218 2.04142 R15 6.01436 0.00022 0.00000 0.00058 0.00058 6.01495 R16 2.04092 -0.00122 0.00000 -0.00329 -0.00329 2.03762 R17 2.04334 -0.00124 0.00000 -0.00334 -0.00334 2.04000 R18 2.65487 0.00005 0.00000 0.00012 0.00012 2.65500 R19 2.65359 -0.00001 0.00000 -0.00002 -0.00002 2.65357 A1 2.10061 -0.00009 0.00000 -0.00025 -0.00025 2.10036 A2 2.13636 0.00006 0.00000 0.00016 0.00017 2.13652 A3 2.04610 0.00004 0.00000 0.00010 0.00010 2.04620 A4 2.09634 0.00014 0.00000 0.00036 0.00036 2.09670 A5 2.14424 0.00008 0.00000 0.00020 0.00020 2.14445 A6 2.04257 -0.00021 0.00000 -0.00057 -0.00057 2.04200 A7 1.98942 0.00157 0.00000 0.00424 0.00424 1.99365 A8 2.14237 -0.00098 0.00000 -0.00264 -0.00264 2.13973 A9 2.15102 -0.00061 0.00000 -0.00164 -0.00164 2.14937 A10 2.14416 -0.00011 0.00000 -0.00031 -0.00031 2.14385 A11 2.09777 0.00014 0.00000 0.00038 0.00038 2.09815 A12 2.04080 -0.00001 0.00000 -0.00001 -0.00001 2.04079 A13 2.09989 -0.00023 0.00000 -0.00063 -0.00063 2.09926 A14 2.04687 0.00010 0.00000 0.00026 0.00026 2.04713 A15 2.13625 0.00015 0.00000 0.00042 0.00042 2.13667 A16 1.99489 -0.00049 0.00000 -0.00133 -0.00133 1.99356 A17 2.14692 0.00009 0.00000 0.00024 0.00024 2.14717 A18 2.13976 0.00040 0.00000 0.00107 0.00107 2.14083 A19 2.15204 0.00023 0.00000 0.00062 0.00062 2.15265 A20 2.15538 0.00029 0.00000 0.00078 0.00078 2.15615 A21 1.97570 -0.00051 0.00000 -0.00137 -0.00137 1.97433 A22 1.59775 0.00061 0.00000 0.00165 0.00165 1.59940 A23 2.15633 -0.00052 0.00000 -0.00141 -0.00141 2.15492 A24 2.14979 -0.00046 0.00000 -0.00123 -0.00123 2.14856 A25 1.97701 0.00099 0.00000 0.00266 0.00266 1.97968 A26 2.42715 -0.00011 0.00000 -0.00028 -0.00028 2.42686 A27 1.92916 0.00104 0.00000 0.00281 0.00281 1.93197 D1 0.03615 -0.00034 0.00000 -0.00093 -0.00092 0.03522 D2 -3.11406 -0.00048 0.00000 -0.00131 -0.00130 -3.11536 D3 -3.12176 -0.00005 0.00000 -0.00012 -0.00012 -3.12189 D4 0.01121 -0.00019 0.00000 -0.00050 -0.00050 0.01071 D5 0.21299 -0.00072 0.00000 -0.00195 -0.00195 0.21104 D6 -2.94798 0.00024 0.00000 0.00064 0.00064 -2.94734 D7 -2.91311 -0.00101 0.00000 -0.00271 -0.00271 -2.91582 D8 0.20911 -0.00004 0.00000 -0.00012 -0.00012 0.20899 D9 -0.47302 0.00107 0.00000 0.00288 0.00288 -0.47014 D10 2.63976 0.00038 0.00000 0.00102 0.00102 2.64078 D11 2.67669 0.00120 0.00000 0.00323 0.00323 2.67993 D12 -0.49371 0.00051 0.00000 0.00137 0.00137 -0.49234 D13 0.66196 -0.00161 0.00000 -0.00433 -0.00433 0.65763 D14 -2.42012 -0.00151 0.00000 -0.00407 -0.00408 -2.42420 D15 -2.45066 -0.00091 0.00000 -0.00245 -0.00244 -2.45310 D16 0.75044 -0.00081 0.00000 -0.00219 -0.00219 0.74825 D17 0.05573 -0.00043 0.00000 -0.00117 -0.00117 0.05456 D18 -3.09808 0.00067 0.00000 0.00180 0.00180 -3.09628 D19 -3.11734 -0.00115 0.00000 -0.00310 -0.00310 -3.12044 D20 0.01204 -0.00005 0.00000 -0.00013 -0.00013 0.01191 D21 3.12051 0.00105 0.00000 0.00284 0.00284 3.12335 D22 -0.00069 0.00004 0.00000 0.00011 0.00011 -0.00057 D23 0.01216 0.00030 0.00000 0.00082 0.00082 0.01298 D24 -3.10904 -0.00071 0.00000 -0.00191 -0.00191 -3.11094 D25 -0.45134 0.00123 0.00000 0.00330 0.00330 -0.44804 D26 2.63102 0.00112 0.00000 0.00301 0.00301 2.63403 D27 2.72157 0.00052 0.00000 0.00140 0.00140 2.72297 D28 -0.47925 0.00041 0.00000 0.00112 0.00111 -0.47813 D29 -0.04987 0.00018 0.00000 0.00048 0.00048 -0.04939 D30 3.07745 0.00124 0.00000 0.00334 0.00334 3.08078 D31 -3.12708 0.00031 0.00000 0.00084 0.00084 -3.12624 D32 0.00024 0.00137 0.00000 0.00370 0.00370 0.00393 D33 -2.68390 -0.00023 0.00000 -0.00061 -0.00061 -2.68451 D34 0.47065 -0.00119 0.00000 -0.00321 -0.00321 0.46743 D35 -1.87675 -0.00059 0.00000 -0.00160 -0.00160 -1.87835 D36 2.18881 0.00000 0.00000 -0.00001 -0.00001 2.18881 Item Value Threshold Converged? Maximum Force 0.018580 0.000450 NO RMS Force 0.002577 0.000300 NO Maximum Displacement 0.049132 0.001800 NO RMS Displacement 0.015202 0.001200 NO Predicted change in Energy=-3.490774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.391801 -1.064443 0.342635 2 6 0 -2.452423 -1.404824 1.247437 3 6 0 -1.277815 -0.537484 1.457437 4 6 0 -2.051610 0.792022 -0.501435 5 6 0 -3.233122 0.144556 -0.470104 6 1 0 -4.281027 -1.666808 0.170618 7 1 0 -2.516641 -2.304081 1.854607 8 1 0 -1.882979 1.682556 -1.102475 9 1 0 -4.094499 0.474786 -1.046237 10 6 0 -0.901186 0.278247 0.271240 11 6 0 0.376351 0.473362 -0.110168 12 1 0 1.225222 0.090962 0.438915 13 6 0 -0.639758 -0.468097 2.616785 14 1 0 -0.896263 -1.070271 3.473665 15 1 0 0.195142 0.193532 2.791587 16 1 0 0.657069 1.018163 -0.999764 17 16 0 4.011803 1.889813 -1.626235 18 8 0 3.106479 2.401196 -0.681354 19 8 0 4.408194 2.127711 -2.952162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347945 0.000000 3 C 2.447326 1.475155 0.000000 4 C 2.440293 2.836431 2.490687 0.000000 5 C 1.465402 2.441315 2.829102 1.347651 0.000000 6 H 1.087730 2.138216 3.456958 3.386414 2.188531 7 H 2.142117 1.086942 2.193923 3.918296 3.451587 8 H 3.451216 3.921514 3.442085 1.087537 2.142014 9 H 2.189059 3.389733 3.902151 2.137953 1.087636 10 C 2.830385 2.488378 1.488062 1.477995 2.450590 11 C 4.094978 3.656862 2.493083 2.479844 3.642247 12 H 4.760371 4.051686 2.774442 3.480427 4.550387 13 C 3.619548 2.457301 1.325149 3.647536 4.077961 14 H 4.003884 2.736723 2.120052 4.539205 4.742366 15 H 4.521728 3.456696 2.117533 4.031138 4.732232 16 H 4.746855 4.537590 3.493087 2.763406 4.022103 17 S 8.210812 7.803771 6.586415 6.263808 7.541319 18 O 7.435513 7.007669 5.694937 5.406264 6.732577 19 O 9.049058 8.785415 7.673235 7.036988 8.275459 6 7 8 9 10 6 H 0.000000 7 H 2.520911 0.000000 8 H 4.311570 5.003912 0.000000 9 H 2.470213 4.315859 2.520454 0.000000 10 C 3.900858 3.432953 2.196155 3.460004 0.000000 11 C 5.133258 4.465864 2.747980 4.567792 1.347458 12 H 5.786235 4.662828 3.817063 5.536464 2.141215 13 C 4.547470 2.733944 4.472561 5.122694 2.475268 14 H 4.766823 2.601781 5.430721 5.748516 3.474774 15 H 5.510575 3.803916 4.658272 5.762726 2.749774 16 H 5.741398 5.408991 2.627511 4.782763 2.142682 17 S 9.200503 8.504446 5.921633 8.249293 5.507723 18 O 8.476424 7.758236 5.058506 7.463128 4.634191 19 O 9.982619 9.523611 6.572546 8.869076 6.480768 11 12 13 14 15 11 C 0.000000 12 H 1.080882 0.000000 13 C 3.058610 2.921269 0.000000 14 H 4.104414 3.880576 1.078264 0.000000 15 H 2.920843 2.570340 1.079521 1.803773 0.000000 16 H 1.080274 1.803413 4.119485 5.175517 3.907395 17 S 4.185845 3.907140 6.723092 7.672040 6.079590 18 O 3.390634 3.182972 5.757157 6.733292 5.040930 19 O 5.202841 5.077309 7.951931 8.925000 7.381159 16 17 18 19 16 H 0.000000 17 S 3.522283 0.000000 18 O 2.830861 1.404964 0.000000 19 O 4.371944 1.404210 2.631696 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 -4.041418 0.803474 -0.464495 2 6 0 -3.674755 -0.480691 -0.647347 3 6 0 -2.423978 -0.985872 -0.050329 4 6 0 -1.917592 1.365014 0.598079 5 6 0 -3.180995 1.718729 0.290079 6 1 0 -4.964167 1.210094 -0.872356 7 1 0 -4.269257 -1.188129 -1.219661 8 1 0 -1.238316 2.017771 1.141427 9 1 0 -3.600773 2.682901 0.567766 10 6 0 -1.384247 0.057136 0.162802 11 6 0 -0.076291 -0.147773 -0.088008 12 1 0 0.323546 -1.095536 -0.419943 13 6 0 -2.260376 -2.253948 0.297861 14 1 0 -3.002667 -3.017536 0.128775 15 1 0 -1.364178 -2.624151 0.772355 16 1 0 0.677882 0.619200 0.011827 17 16 0 4.108444 -0.154955 -0.184151 18 8 0 3.175522 -0.433505 0.828761 19 8 0 5.007071 0.860787 -0.548214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2478305 0.2682467 0.2481095 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 301.3069860859 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001794 0.000076 -0.000268 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103481301525E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001020473 -0.000455199 0.000377555 2 6 -0.003100795 0.000062125 -0.001840020 3 6 -0.005807463 -0.001293749 -0.015735101 4 6 0.001286651 -0.002382366 -0.000929829 5 6 0.000920097 -0.000217108 -0.000377925 6 1 -0.000136515 0.000262726 0.000369595 7 1 -0.000786959 0.000549601 0.000819684 8 1 -0.000005743 -0.000104952 0.000086357 9 1 -0.000022040 0.000247394 0.000358295 10 6 0.008373539 0.003848460 -0.004162875 11 6 -0.010699054 -0.002050661 0.003034918 12 1 -0.001078414 0.000138066 -0.000156748 13 6 0.009858289 -0.000843350 0.014156651 14 1 -0.000337797 0.000209453 0.001673042 15 1 0.000879718 0.000741014 0.000979359 16 1 -0.000673299 0.001419050 0.001678582 17 16 0.000336830 0.000264081 0.000158259 18 8 -0.000009123 -0.000421849 -0.000476289 19 8 -0.000018395 0.000027265 -0.000013510 ------------------------------------------------------------------- Cartesian Forces: Max 0.015735101 RMS 0.003860376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019719222 RMS 0.002700448 Search for a local minimum. Step number 23 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 23 11 ITU= 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 ITU= 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01267359 RMS(Int)= 0.00000930 Iteration 2 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54725 -0.00127 0.00000 -0.00322 -0.00322 2.54403 R2 2.76921 -0.00021 0.00000 -0.00054 -0.00054 2.76867 R3 2.05551 -0.00009 0.00000 -0.00023 -0.00023 2.05528 R4 2.78764 0.00231 0.00000 0.00586 0.00586 2.79350 R5 2.05402 0.00005 0.00000 0.00013 0.00013 2.05415 R6 2.81203 0.00066 0.00000 0.00169 0.00169 2.81372 R7 2.50417 0.01972 0.00000 0.05000 0.05000 2.55417 R8 2.54669 -0.00083 0.00000 -0.00210 -0.00210 2.54460 R9 2.05515 -0.00013 0.00000 -0.00034 -0.00034 2.05481 R10 2.79300 -0.00191 0.00000 -0.00483 -0.00483 2.78817 R11 2.05533 -0.00010 0.00000 -0.00025 -0.00025 2.05509 R12 2.54633 -0.01280 0.00000 -0.03245 -0.03245 2.51388 R13 2.04257 -0.00085 0.00000 -0.00217 -0.00217 2.04040 R14 2.04142 -0.00084 0.00000 -0.00213 -0.00213 2.03929 R15 6.01495 0.00020 0.00000 0.00052 0.00052 6.01547 R16 2.03762 0.00129 0.00000 0.00328 0.00328 2.04090 R17 2.04000 0.00129 0.00000 0.00328 0.00328 2.04328 R18 2.65500 0.00000 0.00000 0.00000 0.00000 2.65500 R19 2.65357 0.00001 0.00000 0.00003 0.00003 2.65360 A1 2.10036 0.00015 0.00000 0.00037 0.00037 2.10073 A2 2.13652 -0.00012 0.00000 -0.00031 -0.00031 2.13621 A3 2.04620 -0.00002 0.00000 -0.00006 -0.00006 2.04615 A4 2.09670 0.00019 0.00000 0.00049 0.00049 2.09719 A5 2.14445 -0.00029 0.00000 -0.00073 -0.00073 2.14372 A6 2.04200 0.00009 0.00000 0.00023 0.00023 2.04224 A7 1.99365 -0.00100 0.00000 -0.00252 -0.00253 1.99113 A8 2.13973 0.00059 0.00000 0.00149 0.00149 2.14122 A9 2.14937 0.00038 0.00000 0.00097 0.00097 2.15034 A10 2.14385 -0.00009 0.00000 -0.00022 -0.00022 2.14363 A11 2.09815 0.00024 0.00000 0.00061 0.00061 2.09876 A12 2.04079 -0.00014 0.00000 -0.00036 -0.00036 2.04043 A13 2.09926 0.00031 0.00000 0.00078 0.00078 2.10004 A14 2.04713 -0.00010 0.00000 -0.00026 -0.00026 2.04688 A15 2.13667 -0.00020 0.00000 -0.00050 -0.00050 2.13617 A16 1.99356 0.00099 0.00000 0.00251 0.00251 1.99608 A17 2.14717 -0.00017 0.00000 -0.00042 -0.00042 2.14674 A18 2.14083 -0.00082 0.00000 -0.00208 -0.00208 2.13875 A19 2.15265 -0.00034 0.00000 -0.00087 -0.00087 2.15179 A20 2.15615 -0.00037 0.00000 -0.00095 -0.00095 2.15520 A21 1.97433 0.00072 0.00000 0.00184 0.00183 1.97616 A22 1.59940 0.00059 0.00000 0.00149 0.00149 1.60089 A23 2.15492 0.00048 0.00000 0.00122 0.00122 2.15614 A24 2.14856 0.00051 0.00000 0.00129 0.00129 2.14985 A25 1.97968 -0.00098 0.00000 -0.00249 -0.00249 1.97718 A26 2.42686 -0.00009 0.00000 -0.00022 -0.00022 2.42664 A27 1.93197 0.00104 0.00000 0.00264 0.00264 1.93460 D1 0.03522 0.00018 0.00000 0.00045 0.00044 0.03567 D2 -3.11536 -0.00006 0.00000 -0.00015 -0.00015 -3.11552 D3 -3.12189 0.00023 0.00000 0.00058 0.00058 -3.12131 D4 0.01071 -0.00001 0.00000 -0.00002 -0.00002 0.01070 D5 0.21104 -0.00053 0.00000 -0.00136 -0.00136 0.20969 D6 -2.94734 0.00003 0.00000 0.00007 0.00007 -2.94727 D7 -2.91582 -0.00058 0.00000 -0.00148 -0.00149 -2.91730 D8 0.20899 -0.00002 0.00000 -0.00006 -0.00006 0.20893 D9 -0.47014 0.00130 0.00000 0.00330 0.00330 -0.46685 D10 2.64078 0.00046 0.00000 0.00117 0.00117 2.64195 D11 2.67993 0.00153 0.00000 0.00387 0.00387 2.68379 D12 -0.49234 0.00069 0.00000 0.00174 0.00174 -0.49060 D13 0.65763 -0.00165 0.00000 -0.00417 -0.00417 0.65346 D14 -2.42420 -0.00168 0.00000 -0.00425 -0.00425 -2.42845 D15 -2.45310 -0.00080 0.00000 -0.00204 -0.00204 -2.45514 D16 0.74825 -0.00084 0.00000 -0.00212 -0.00212 0.74614 D17 0.05456 -0.00028 0.00000 -0.00071 -0.00071 0.05385 D18 -3.09628 0.00071 0.00000 0.00179 0.00179 -3.09449 D19 -3.12044 -0.00122 0.00000 -0.00309 -0.00309 -3.12353 D20 0.01191 -0.00023 0.00000 -0.00059 -0.00059 0.01132 D21 3.12335 0.00053 0.00000 0.00133 0.00134 3.12468 D22 -0.00057 -0.00007 0.00000 -0.00017 -0.00017 -0.00074 D23 0.01298 -0.00008 0.00000 -0.00019 -0.00019 0.01278 D24 -3.11094 -0.00067 0.00000 -0.00169 -0.00169 -3.11264 D25 -0.44804 0.00077 0.00000 0.00196 0.00197 -0.44608 D26 2.63403 0.00083 0.00000 0.00211 0.00211 2.63614 D27 2.72297 0.00021 0.00000 0.00052 0.00053 2.72350 D28 -0.47813 0.00026 0.00000 0.00067 0.00067 -0.47747 D29 -0.04939 0.00032 0.00000 0.00082 0.00082 -0.04856 D30 3.08078 0.00129 0.00000 0.00327 0.00327 3.08405 D31 -3.12624 0.00023 0.00000 0.00057 0.00058 -3.12566 D32 0.00393 0.00119 0.00000 0.00302 0.00302 0.00695 D33 -2.68451 -0.00028 0.00000 -0.00070 -0.00070 -2.68521 D34 0.46743 -0.00114 0.00000 -0.00290 -0.00290 0.46453 D35 -1.87835 -0.00058 0.00000 -0.00148 -0.00148 -1.87983 D36 2.18881 0.00000 0.00000 0.00000 0.00000 2.18881 Item Value Threshold Converged? Maximum Force 0.019719 0.000450 NO RMS Force 0.002700 0.000300 NO Maximum Displacement 0.038970 0.001800 NO RMS Displacement 0.012677 0.001200 NO Predicted change in Energy=-3.365173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.390934 -1.061607 0.336655 2 6 0 -2.454559 -1.403706 1.241388 3 6 0 -1.274765 -0.538437 1.452650 4 6 0 -2.046395 0.790442 -0.508300 5 6 0 -3.228097 0.145618 -0.477383 6 1 0 -4.281906 -1.661260 0.164982 7 1 0 -2.523005 -2.302237 1.849290 8 1 0 -1.876084 1.680230 -1.109645 9 1 0 -4.088197 0.477558 -1.054194 10 6 0 -0.899365 0.277652 0.265191 11 6 0 0.361687 0.471359 -0.111484 12 1 0 1.209454 0.089508 0.437433 13 6 0 -0.622944 -0.468882 2.634654 14 1 0 -0.880390 -1.069840 3.494287 15 1 0 0.214357 0.192240 2.810614 16 1 0 0.640637 1.018063 -0.999096 17 16 0 4.003554 1.888322 -1.623414 18 8 0 3.094989 2.397727 -0.680574 19 8 0 4.403100 2.128147 -2.948064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346243 0.000000 3 C 2.448943 1.478254 0.000000 4 C 2.439636 2.835894 2.491316 0.000000 5 C 1.465116 2.439864 2.829922 1.346542 0.000000 6 H 1.087606 2.136395 3.458572 3.385508 2.188139 7 H 2.140216 1.087009 2.196911 3.917914 3.450007 8 H 3.450250 3.920797 3.442299 1.087356 2.140731 9 H 2.188531 3.387864 3.902808 2.136552 1.087506 10 C 2.829600 2.489689 1.488954 1.475438 2.447823 11 C 4.078355 3.643813 2.478745 2.461328 3.623057 12 H 4.743289 4.037452 2.756143 3.462119 4.531213 13 C 3.646079 2.483928 1.351608 3.672910 4.104778 14 H 4.034047 2.768579 2.146207 4.565186 4.771082 15 H 4.548706 3.483192 2.143698 4.060054 4.760628 16 H 4.728934 4.523822 3.478866 2.740954 4.000056 17 S 8.198928 7.794342 6.573582 6.249056 7.526432 18 O 7.420846 6.995879 5.680357 5.389515 6.715259 19 O 9.039407 8.777983 7.662578 7.024093 8.262557 6 7 8 9 10 6 H 0.000000 7 H 2.518229 0.000000 8 H 4.310245 5.003383 0.000000 9 H 2.469505 4.313618 2.518519 0.000000 10 C 3.900129 3.435317 2.193485 3.456788 0.000000 11 C 5.117368 4.456335 2.732273 4.548650 1.330286 12 H 5.770135 4.652422 3.800578 5.517304 2.124190 13 C 4.572642 2.754673 4.495422 5.148915 2.499616 14 H 4.796287 2.631160 5.454400 5.776950 3.499023 15 H 5.536354 3.826187 4.685349 5.790520 2.779722 16 H 5.724096 5.398733 2.604721 4.759942 2.125614 17 S 9.189491 8.498026 5.905710 8.233511 5.495426 18 O 8.462206 7.749306 5.040880 7.444784 4.619963 19 O 9.973966 9.519130 6.558091 8.855129 6.470354 11 12 13 14 15 11 C 0.000000 12 H 1.079735 0.000000 13 C 3.065098 2.915006 0.000000 14 H 4.113348 3.880192 1.079999 0.000000 15 H 2.939094 2.575415 1.081256 1.805193 0.000000 16 H 1.079144 1.802604 4.124534 5.182987 3.921427 17 S 4.190097 3.910220 6.715061 7.667757 6.074152 18 O 3.392005 3.183247 5.747279 6.727342 5.034940 19 O 5.208085 5.081045 7.948108 8.924476 7.379410 16 17 18 19 16 H 0.000000 17 S 3.529354 0.000000 18 O 2.833510 1.404967 0.000000 19 O 4.380285 1.404226 2.631604 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 -4.036026 0.809030 -0.460860 2 6 0 -3.672703 -0.473806 -0.647136 3 6 0 -2.418408 -0.984080 -0.054177 4 6 0 -1.909219 1.366237 0.596510 5 6 0 -3.171804 1.721658 0.291998 6 1 0 -4.959586 1.217592 -0.864595 7 1 0 -4.271146 -1.178698 -1.218609 8 1 0 -1.228374 2.017280 1.139591 9 1 0 -3.589445 2.685753 0.572650 10 6 0 -1.379007 0.060203 0.160543 11 6 0 -0.087583 -0.141255 -0.087046 12 1 0 0.311355 -1.087655 -0.420219 13 6 0 -2.250836 -2.278466 0.297002 14 1 0 -2.994598 -3.043350 0.129166 15 1 0 -1.352971 -2.651795 0.769844 16 1 0 0.665133 0.625038 0.016708 17 16 0 4.101357 -0.154836 -0.184526 18 8 0 3.166088 -0.432444 0.826481 19 8 0 5.002843 0.859454 -0.545622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2326435 0.2692034 0.2486954 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 301.2873783647 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000838 -0.000058 0.000059 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104375266747E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148511 -0.000001046 -0.000841748 2 6 0.001964393 0.001524398 0.001638775 3 6 0.007349681 -0.000972164 0.013459004 4 6 -0.000719933 -0.001150735 -0.001707019 5 6 -0.000475832 -0.000472522 -0.000600099 6 1 -0.000275688 0.000180050 0.000278037 7 1 -0.000524440 0.000693542 0.000942268 8 1 -0.000047615 0.000125915 -0.000117485 9 1 -0.000178222 0.000212701 0.000227343 10 6 -0.010274286 -0.000938870 0.005649164 11 6 0.009659269 0.001042812 -0.002650534 12 1 0.000776093 -0.000066012 0.000059040 13 6 -0.006214676 -0.002582427 -0.014593197 14 1 -0.000716410 0.000897484 -0.001108958 15 1 -0.001147550 -0.000346348 -0.000775427 16 1 0.000671512 0.001983644 0.000469462 17 16 0.000336068 0.000260741 0.000151954 18 8 -0.000016062 -0.000415173 -0.000467850 19 8 -0.000017793 0.000024009 -0.000012731 ------------------------------------------------------------------- Cartesian Forces: Max 0.014593197 RMS 0.003655529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018410438 RMS 0.002524504 Search for a local minimum. Step number 24 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 24 11 ITU= 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 ITU= 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01489717 RMS(Int)= 0.00001369 Iteration 2 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54403 0.00096 0.00000 0.00260 0.00260 2.54663 R2 2.76867 0.00005 0.00000 0.00012 0.00012 2.76879 R3 2.05528 0.00008 0.00000 0.00022 0.00022 2.05550 R4 2.79350 -0.00230 0.00000 -0.00623 -0.00623 2.78726 R5 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05411 R6 2.81372 -0.00074 0.00000 -0.00201 -0.00201 2.81171 R7 2.55417 -0.01841 0.00000 -0.05000 -0.05000 2.50417 R8 2.54460 0.00057 0.00000 0.00155 0.00155 2.54615 R9 2.05481 0.00016 0.00000 0.00044 0.00044 2.05524 R10 2.78817 0.00165 0.00000 0.00448 0.00448 2.79266 R11 2.05509 0.00009 0.00000 0.00023 0.00023 2.05532 R12 2.51388 0.01192 0.00000 0.03238 0.03238 2.54625 R13 2.04040 0.00078 0.00000 0.00212 0.00212 2.04252 R14 2.03929 0.00079 0.00000 0.00215 0.00215 2.04144 R15 6.01547 0.00020 0.00000 0.00054 0.00054 6.01601 R16 2.04090 -0.00121 0.00000 -0.00329 -0.00329 2.03761 R17 2.04328 -0.00123 0.00000 -0.00333 -0.00333 2.03995 R18 2.65500 0.00001 0.00000 0.00002 0.00002 2.65503 R19 2.65360 0.00001 0.00000 0.00003 0.00003 2.65363 A1 2.10073 -0.00005 0.00000 -0.00015 -0.00015 2.10058 A2 2.13621 0.00003 0.00000 0.00008 0.00008 2.13629 A3 2.04615 0.00003 0.00000 0.00008 0.00008 2.04623 A4 2.09719 0.00012 0.00000 0.00032 0.00032 2.09751 A5 2.14372 0.00007 0.00000 0.00019 0.00019 2.14391 A6 2.04224 -0.00019 0.00000 -0.00051 -0.00051 2.04173 A7 1.99113 0.00150 0.00000 0.00408 0.00408 1.99521 A8 2.14122 -0.00092 0.00000 -0.00249 -0.00249 2.13873 A9 2.15034 -0.00060 0.00000 -0.00163 -0.00163 2.14871 A10 2.14363 -0.00010 0.00000 -0.00028 -0.00028 2.14335 A11 2.09876 0.00009 0.00000 0.00025 0.00025 2.09901 A12 2.04043 0.00002 0.00000 0.00007 0.00007 2.04050 A13 2.10004 -0.00020 0.00000 -0.00053 -0.00053 2.09950 A14 2.04688 0.00009 0.00000 0.00024 0.00024 2.04711 A15 2.13617 0.00012 0.00000 0.00033 0.00033 2.13649 A16 1.99608 -0.00052 0.00000 -0.00142 -0.00142 1.99466 A17 2.14674 0.00007 0.00000 0.00020 0.00020 2.14694 A18 2.13875 0.00044 0.00000 0.00121 0.00121 2.13996 A19 2.15179 0.00026 0.00000 0.00072 0.00072 2.15250 A20 2.15520 0.00030 0.00000 0.00082 0.00082 2.15602 A21 1.97616 -0.00056 0.00000 -0.00152 -0.00152 1.97465 A22 1.60089 0.00056 0.00000 0.00153 0.00153 1.60241 A23 2.15614 -0.00051 0.00000 -0.00138 -0.00138 2.15476 A24 2.14985 -0.00045 0.00000 -0.00122 -0.00122 2.14862 A25 1.97718 0.00096 0.00000 0.00261 0.00261 1.97979 A26 2.42664 -0.00008 0.00000 -0.00022 -0.00022 2.42642 A27 1.93460 0.00102 0.00000 0.00277 0.00277 1.93737 D1 0.03567 -0.00034 0.00000 -0.00093 -0.00092 0.03474 D2 -3.11552 -0.00046 0.00000 -0.00126 -0.00125 -3.11677 D3 -3.12131 -0.00006 0.00000 -0.00015 -0.00015 -3.12146 D4 0.01070 -0.00018 0.00000 -0.00049 -0.00048 0.01021 D5 0.20969 -0.00065 0.00000 -0.00178 -0.00178 0.20791 D6 -2.94727 0.00017 0.00000 0.00047 0.00047 -2.94680 D7 -2.91730 -0.00092 0.00000 -0.00251 -0.00251 -2.91981 D8 0.20893 -0.00010 0.00000 -0.00026 -0.00026 0.20867 D9 -0.46685 0.00100 0.00000 0.00271 0.00271 -0.46413 D10 2.64195 0.00043 0.00000 0.00116 0.00116 2.64311 D11 2.68379 0.00111 0.00000 0.00302 0.00302 2.68682 D12 -0.49060 0.00054 0.00000 0.00147 0.00147 -0.48913 D13 0.65346 -0.00150 0.00000 -0.00406 -0.00406 0.64940 D14 -2.42845 -0.00143 0.00000 -0.00387 -0.00387 -2.43232 D15 -2.45514 -0.00092 0.00000 -0.00249 -0.00249 -2.45762 D16 0.74614 -0.00085 0.00000 -0.00230 -0.00229 0.74384 D17 0.05385 -0.00034 0.00000 -0.00093 -0.00093 0.05292 D18 -3.09449 0.00049 0.00000 0.00134 0.00134 -3.09315 D19 -3.12353 -0.00093 0.00000 -0.00252 -0.00252 -3.12605 D20 0.01132 -0.00009 0.00000 -0.00025 -0.00025 0.01107 D21 3.12468 0.00092 0.00000 0.00250 0.00249 3.12717 D22 -0.00074 0.00005 0.00000 0.00013 0.00013 -0.00061 D23 0.01278 0.00029 0.00000 0.00080 0.00079 0.01358 D24 -3.11264 -0.00058 0.00000 -0.00157 -0.00157 -3.11421 D25 -0.44608 0.00115 0.00000 0.00312 0.00311 -0.44296 D26 2.63614 0.00106 0.00000 0.00289 0.00288 2.63903 D27 2.72350 0.00056 0.00000 0.00152 0.00152 2.72502 D28 -0.47747 0.00047 0.00000 0.00129 0.00129 -0.47618 D29 -0.04856 0.00020 0.00000 0.00054 0.00054 -0.04802 D30 3.08405 0.00110 0.00000 0.00298 0.00298 3.08703 D31 -3.12566 0.00031 0.00000 0.00084 0.00084 -3.12482 D32 0.00695 0.00121 0.00000 0.00328 0.00328 0.01023 D33 -2.68521 -0.00030 0.00000 -0.00081 -0.00081 -2.68603 D34 0.46453 -0.00112 0.00000 -0.00304 -0.00303 0.46149 D35 -1.87983 -0.00058 0.00000 -0.00158 -0.00158 -1.88141 D36 2.18881 0.00000 0.00000 -0.00001 -0.00001 2.18880 Item Value Threshold Converged? Maximum Force 0.018410 0.000450 NO RMS Force 0.002525 0.000300 NO Maximum Displacement 0.048962 0.001800 NO RMS Displacement 0.014897 0.001200 NO Predicted change in Energy=-3.375576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.396232 -1.063383 0.347388 2 6 0 -2.456094 -1.403159 1.251143 3 6 0 -1.277367 -0.540284 1.454967 4 6 0 -2.053357 0.786780 -0.505434 5 6 0 -3.235556 0.141332 -0.470905 6 1 0 -4.288322 -1.663040 0.180853 7 1 0 -2.523154 -2.299099 1.862977 8 1 0 -1.885014 1.676214 -1.108270 9 1 0 -4.097437 0.472241 -1.045880 10 6 0 -0.902814 0.275630 0.268453 11 6 0 0.374284 0.473430 -0.112906 12 1 0 1.223798 0.092153 0.435911 13 6 0 -0.635810 -0.471695 2.612429 14 1 0 -0.893649 -1.070271 3.471421 15 1 0 0.200677 0.188545 2.784705 16 1 0 0.653883 1.023185 -0.999814 17 16 0 4.021243 1.894556 -1.623402 18 8 0 3.109828 2.400649 -0.681510 19 8 0 4.422231 2.137113 -2.947136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347620 0.000000 3 C 2.447438 1.474956 0.000000 4 C 2.440025 2.836122 2.491270 0.000000 5 C 1.465182 2.440995 2.829856 1.347364 0.000000 6 H 1.087725 2.137783 3.456847 3.386395 2.188346 7 H 2.141557 1.086989 2.193601 3.918255 3.451118 8 H 3.450814 3.921161 3.442714 1.087587 2.141510 9 H 2.188841 3.389313 3.902849 2.137587 1.087628 10 C 2.831311 2.489315 1.487891 1.477811 2.450791 11 C 4.097616 3.659679 2.492748 2.479053 3.642718 12 H 4.763169 4.054894 2.773856 3.479710 4.550887 13 C 3.619453 2.456453 1.325149 3.648872 4.079391 14 H 4.002818 2.735267 2.119956 4.539706 4.742830 15 H 4.521680 3.455975 2.117548 4.032811 4.733806 16 H 4.751016 4.541575 3.492865 2.762146 4.023077 17 S 8.225106 7.816255 6.593942 6.275173 7.554018 18 O 7.442242 7.013101 5.697464 5.412399 6.738900 19 O 9.067824 8.801728 7.683253 7.051138 8.291958 6 7 8 9 10 6 H 0.000000 7 H 2.519906 0.000000 8 H 4.311420 5.003863 0.000000 9 H 2.469967 4.315105 2.519575 0.000000 10 C 3.902279 3.434711 2.195842 3.460021 0.000000 11 C 5.137187 4.470590 2.746246 4.568011 1.347419 12 H 5.790443 4.668432 3.815555 5.536760 2.141071 13 C 4.546725 2.731877 4.474106 5.124168 2.474673 14 H 4.764768 2.598538 5.431350 5.748878 3.474267 15 H 5.509947 3.802264 4.660314 5.764342 2.748963 16 H 5.747623 5.415413 2.623778 4.783378 2.142579 17 S 9.217413 8.518845 5.932699 8.262535 5.517824 18 O 8.484684 7.764826 5.065114 7.469685 4.638904 19 O 10.004959 9.542302 6.585984 8.886580 6.493168 11 12 13 14 15 11 C 0.000000 12 H 1.080855 0.000000 13 C 3.056305 2.917756 0.000000 14 H 4.103421 3.879321 1.078258 0.000000 15 H 2.916753 2.563767 1.079494 1.803814 0.000000 16 H 1.080283 1.803587 4.116585 5.173910 3.901871 17 S 4.195416 3.913455 6.725293 7.674867 6.077714 18 O 3.394214 3.183534 5.755884 6.732158 5.036984 19 O 5.214075 5.084962 7.956030 8.929936 7.380544 16 17 18 19 16 H 0.000000 17 S 3.533732 0.000000 18 O 2.833794 1.404980 0.000000 19 O 4.385583 1.404242 2.631523 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 -4.049707 0.798007 -0.460387 2 6 0 -3.680620 -0.485429 -0.641074 3 6 0 -2.424895 -0.985908 -0.051016 4 6 0 -1.922738 1.368387 0.590512 5 6 0 -3.187651 1.718334 0.285679 6 1 0 -4.976511 1.200203 -0.863399 7 1 0 -4.277628 -1.196425 -1.206416 8 1 0 -1.243835 2.024226 1.130709 9 1 0 -3.608842 2.681998 0.562961 10 6 0 -1.387704 0.059778 0.160159 11 6 0 -0.079106 -0.143492 -0.088419 12 1 0 0.322553 -1.091260 -0.418044 13 6 0 -2.256452 -2.253336 0.297226 14 1 0 -2.998677 -3.018311 0.134260 15 1 0 -1.357875 -2.620660 0.769390 16 1 0 0.674222 0.623806 0.015320 17 16 0 4.115226 -0.155566 -0.183021 18 8 0 3.177005 -0.429125 0.826372 19 8 0 5.017522 0.857554 -0.545439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2542879 0.2674867 0.2474158 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 301.2368164243 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001735 0.000077 -0.000245 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104617685035E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000745738 -0.000469126 0.000116361 2 6 -0.002852508 -0.000172678 -0.001609633 3 6 -0.006054168 -0.001102501 -0.015672737 4 6 0.001445930 -0.001977033 -0.000771230 5 6 0.000575451 -0.000178970 -0.000239848 6 1 -0.000160126 0.000243407 0.000340515 7 1 -0.000752348 0.000507819 0.000808949 8 1 0.000040240 -0.000149297 -0.000012917 9 1 -0.000015041 0.000177147 0.000243625 10 6 0.008412652 0.003557084 -0.004370782 11 6 -0.010543014 -0.001758983 0.003173375 12 1 -0.001036782 0.000109200 -0.000197528 13 6 0.009786856 -0.000646719 0.014344327 14 1 -0.000213556 0.000096797 0.001640993 15 1 0.000965053 0.000663107 0.000960889 16 1 -0.000636310 0.001237784 0.001571893 17 16 0.000330689 0.000267398 0.000133028 18 8 -0.000023243 -0.000423450 -0.000456616 19 8 -0.000015513 0.000019015 -0.000002665 ------------------------------------------------------------------- Cartesian Forces: Max 0.015672737 RMS 0.003847606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019909704 RMS 0.002695479 Search for a local minimum. Step number 25 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 25 11 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01259863 RMS(Int)= 0.00000896 Iteration 2 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54663 -0.00085 0.00000 -0.00212 -0.00212 2.54451 R2 2.76879 -0.00011 0.00000 -0.00029 -0.00029 2.76851 R3 2.05550 -0.00005 0.00000 -0.00014 -0.00014 2.05536 R4 2.78726 0.00245 0.00000 0.00615 0.00615 2.79341 R5 2.05411 0.00008 0.00000 0.00021 0.00021 2.05432 R6 2.81171 0.00081 0.00000 0.00204 0.00204 2.81374 R7 2.50417 0.01991 0.00000 0.05000 0.05000 2.55417 R8 2.54615 -0.00046 0.00000 -0.00116 -0.00116 2.54499 R9 2.05524 -0.00011 0.00000 -0.00027 -0.00027 2.05497 R10 2.79266 -0.00177 0.00000 -0.00445 -0.00445 2.78821 R11 2.05532 -0.00006 0.00000 -0.00016 -0.00016 2.05516 R12 2.54625 -0.01258 0.00000 -0.03159 -0.03159 2.51467 R13 2.04252 -0.00084 0.00000 -0.00211 -0.00211 2.04041 R14 2.04144 -0.00083 0.00000 -0.00207 -0.00207 2.03937 R15 6.01601 0.00019 0.00000 0.00047 0.00047 6.01648 R16 2.03761 0.00130 0.00000 0.00328 0.00328 2.04089 R17 2.03995 0.00131 0.00000 0.00328 0.00328 2.04323 R18 2.65503 0.00001 0.00000 0.00003 0.00003 2.65506 R19 2.65363 0.00000 0.00000 0.00000 0.00000 2.65364 A1 2.10058 0.00011 0.00000 0.00028 0.00028 2.10086 A2 2.13629 -0.00009 0.00000 -0.00023 -0.00023 2.13606 A3 2.04623 -0.00002 0.00000 -0.00005 -0.00005 2.04618 A4 2.09751 0.00018 0.00000 0.00046 0.00046 2.09796 A5 2.14391 -0.00027 0.00000 -0.00068 -0.00068 2.14323 A6 2.04173 0.00009 0.00000 0.00022 0.00022 2.04194 A7 1.99521 -0.00101 0.00000 -0.00254 -0.00254 1.99267 A8 2.13873 0.00061 0.00000 0.00154 0.00154 2.14027 A9 2.14871 0.00037 0.00000 0.00094 0.00094 2.14965 A10 2.14335 -0.00007 0.00000 -0.00019 -0.00019 2.14317 A11 2.09901 0.00023 0.00000 0.00059 0.00058 2.09960 A12 2.04050 -0.00015 0.00000 -0.00037 -0.00037 2.04013 A13 2.09950 0.00028 0.00000 0.00071 0.00070 2.10021 A14 2.04711 -0.00010 0.00000 -0.00025 -0.00025 2.04686 A15 2.13649 -0.00018 0.00000 -0.00044 -0.00044 2.13605 A16 1.99466 0.00101 0.00000 0.00254 0.00254 1.99720 A17 2.14694 -0.00019 0.00000 -0.00049 -0.00049 2.14646 A18 2.13996 -0.00081 0.00000 -0.00204 -0.00204 2.13792 A19 2.15250 -0.00030 0.00000 -0.00076 -0.00076 2.15174 A20 2.15602 -0.00035 0.00000 -0.00089 -0.00089 2.15513 A21 1.97465 0.00066 0.00000 0.00165 0.00165 1.97630 A22 1.60241 0.00054 0.00000 0.00135 0.00135 1.60377 A23 2.15476 0.00049 0.00000 0.00124 0.00124 2.15600 A24 2.14862 0.00052 0.00000 0.00130 0.00130 2.14992 A25 1.97979 -0.00101 0.00000 -0.00254 -0.00254 1.97726 A26 2.42642 -0.00007 0.00000 -0.00016 -0.00016 2.42626 A27 1.93737 0.00102 0.00000 0.00255 0.00255 1.93992 D1 0.03474 0.00017 0.00000 0.00042 0.00041 0.03516 D2 -3.11677 -0.00004 0.00000 -0.00011 -0.00012 -3.11689 D3 -3.12146 0.00020 0.00000 0.00051 0.00051 -3.12095 D4 0.01021 -0.00001 0.00000 -0.00002 -0.00002 0.01019 D5 0.20791 -0.00049 0.00000 -0.00123 -0.00123 0.20668 D6 -2.94680 -0.00004 0.00000 -0.00011 -0.00011 -2.94691 D7 -2.91981 -0.00052 0.00000 -0.00132 -0.00132 -2.92113 D8 0.20867 -0.00008 0.00000 -0.00020 -0.00020 0.20847 D9 -0.46413 0.00123 0.00000 0.00309 0.00308 -0.46105 D10 2.64311 0.00051 0.00000 0.00128 0.00128 2.64439 D11 2.68682 0.00143 0.00000 0.00359 0.00359 2.69040 D12 -0.48913 0.00071 0.00000 0.00178 0.00178 -0.48735 D13 0.64940 -0.00153 0.00000 -0.00383 -0.00383 0.64557 D14 -2.43232 -0.00158 0.00000 -0.00397 -0.00397 -2.43629 D15 -2.45762 -0.00081 0.00000 -0.00203 -0.00203 -2.45965 D16 0.74384 -0.00086 0.00000 -0.00217 -0.00217 0.74167 D17 0.05292 -0.00020 0.00000 -0.00050 -0.00050 0.05242 D18 -3.09315 0.00054 0.00000 0.00137 0.00137 -3.09178 D19 -3.12605 -0.00101 0.00000 -0.00253 -0.00253 -3.12858 D20 0.01107 -0.00026 0.00000 -0.00066 -0.00066 0.01041 D21 3.12717 0.00040 0.00000 0.00101 0.00102 3.12819 D22 -0.00061 -0.00007 0.00000 -0.00017 -0.00016 -0.00077 D23 0.01358 -0.00009 0.00000 -0.00023 -0.00023 0.01335 D24 -3.11421 -0.00056 0.00000 -0.00141 -0.00141 -3.11561 D25 -0.44296 0.00070 0.00000 0.00177 0.00177 -0.44119 D26 2.63903 0.00078 0.00000 0.00196 0.00197 2.64099 D27 2.72502 0.00024 0.00000 0.00059 0.00060 2.72561 D28 -0.47618 0.00032 0.00000 0.00079 0.00079 -0.47538 D29 -0.04802 0.00034 0.00000 0.00086 0.00086 -0.04716 D30 3.08703 0.00116 0.00000 0.00291 0.00291 3.08994 D31 -3.12482 0.00022 0.00000 0.00055 0.00055 -3.12427 D32 0.01023 0.00104 0.00000 0.00260 0.00260 0.01284 D33 -2.68603 -0.00034 0.00000 -0.00085 -0.00085 -2.68688 D34 0.46149 -0.00108 0.00000 -0.00271 -0.00271 0.45879 D35 -1.88141 -0.00057 0.00000 -0.00143 -0.00143 -1.88284 D36 2.18880 0.00000 0.00000 0.00000 0.00000 2.18880 Item Value Threshold Converged? Maximum Force 0.019910 0.000450 NO RMS Force 0.002695 0.000300 NO Maximum Displacement 0.039276 0.001800 NO RMS Displacement 0.012602 0.001200 NO Predicted change in Energy=-3.251930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.395790 -1.060731 0.341114 2 6 0 -2.458260 -1.402264 1.245239 3 6 0 -1.274455 -0.541123 1.450524 4 6 0 -2.048267 0.785605 -0.512196 5 6 0 -3.231054 0.142485 -0.478305 6 1 0 -4.289504 -1.657849 0.174649 7 1 0 -2.529324 -2.297604 1.857695 8 1 0 -1.878126 1.674295 -1.115364 9 1 0 -4.091615 0.474974 -1.054186 10 6 0 -0.901025 0.275268 0.262632 11 6 0 0.360071 0.471648 -0.113990 12 1 0 1.208502 0.090883 0.434659 13 6 0 -0.619066 -0.472412 2.630603 14 1 0 -0.877510 -1.070101 3.492204 15 1 0 0.219888 0.187240 2.804022 16 1 0 0.638077 1.023030 -0.999051 17 16 0 4.013035 1.893016 -1.620890 18 8 0 3.098571 2.397294 -0.680953 19 8 0 4.416988 2.137244 -2.943416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346496 0.000000 3 C 2.449662 1.478209 0.000000 4 C 2.439858 2.836096 2.492239 0.000000 5 C 1.465030 2.440095 2.831250 1.346750 0.000000 6 H 1.087652 2.136573 3.459112 3.386055 2.188120 7 H 2.140243 1.087100 2.196750 3.918415 3.450124 8 H 3.450362 3.920997 3.443294 1.087442 2.140724 9 H 2.188475 3.388101 3.904153 2.136706 1.087544 10 C 2.831060 2.490906 1.488969 1.475455 2.448602 11 C 4.081887 3.647197 2.478928 2.461144 3.624535 12 H 4.747048 4.041247 2.756173 3.462039 4.532750 13 C 3.646653 2.483243 1.351608 3.674562 4.106810 14 H 4.033757 2.767301 2.146123 4.566129 4.772261 15 H 4.549338 3.482644 2.143719 4.062003 4.762843 16 H 4.733939 4.528376 3.479191 2.740409 4.002088 17 S 8.213694 7.807127 6.581502 6.260587 7.539673 18 O 7.428276 7.001802 5.683383 5.395921 6.722305 19 O 9.058404 8.794430 7.672867 7.038273 8.279395 6 7 8 9 10 6 H 0.000000 7 H 2.517969 0.000000 8 H 4.310692 5.003911 0.000000 9 H 2.469439 4.313583 2.518263 0.000000 10 C 3.902111 3.437332 2.193371 3.457420 0.000000 11 C 5.122170 4.461491 2.731051 4.549889 1.330704 12 H 5.775270 4.658460 3.799609 5.518643 2.124546 13 C 4.572646 2.752780 4.497316 5.151097 2.499162 14 H 4.795136 2.628093 5.455513 5.778182 3.498672 15 H 5.536477 3.824677 4.687706 5.792894 2.779003 16 H 5.731120 5.405556 2.601720 4.761658 2.125989 17 S 9.206778 8.512597 5.916854 8.247262 5.505702 18 O 8.471122 7.756288 5.047668 7.452073 4.624945 19 O 9.996403 9.537809 6.571496 8.872917 6.482821 11 12 13 14 15 11 C 0.000000 12 H 1.079736 0.000000 13 C 3.063127 2.911954 0.000000 14 H 4.112570 3.879165 1.079992 0.000000 15 H 2.935189 2.569149 1.081230 1.805210 0.000000 16 H 1.079186 1.802722 4.122031 5.181658 3.916222 17 S 4.199426 3.916423 6.717648 7.670804 6.072683 18 O 3.395430 3.183784 5.746516 6.726611 5.031522 19 O 5.219046 5.088553 7.952474 8.929501 7.379107 16 17 18 19 16 H 0.000000 17 S 3.540325 0.000000 18 O 2.836163 1.404998 0.000000 19 O 4.393427 1.404244 2.631461 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 -4.044611 0.803975 -0.457062 2 6 0 -3.678706 -0.478707 -0.641162 3 6 0 -2.419533 -0.984345 -0.054722 4 6 0 -1.914362 1.369637 0.589347 5 6 0 -3.178817 1.721615 0.287687 6 1 0 -4.972065 1.208273 -0.856259 7 1 0 -4.279458 -1.187182 -1.205916 8 1 0 -1.233787 2.023709 1.129290 9 1 0 -3.597796 2.685348 0.567737 10 6 0 -1.382489 0.062676 0.158150 11 6 0 -0.090007 -0.137391 -0.087284 12 1 0 0.310756 -1.083811 -0.418203 13 6 0 -2.247065 -2.278091 0.296447 14 1 0 -2.990539 -3.044462 0.134260 15 1 0 -1.346807 -2.648600 0.766890 16 1 0 0.661976 0.629185 0.020086 17 16 0 4.108280 -0.155333 -0.183442 18 8 0 3.167864 -0.428088 0.824151 19 8 0 5.013233 0.856419 -0.543053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2382012 0.2684142 0.2479744 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 301.1951751385 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000849 -0.000059 0.000055 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.105549835642E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099376 -0.000054175 -0.000711654 2 6 0.001840077 0.001538695 0.001397389 3 6 0.007111672 -0.000791171 0.013313648 4 6 -0.000922446 -0.001113794 -0.001462295 5 6 -0.000282338 -0.000292345 -0.000384868 6 1 -0.000237131 0.000184694 0.000278466 7 1 -0.000504188 0.000700684 0.000886386 8 1 -0.000026821 0.000038559 -0.000184005 9 1 -0.000115479 0.000144028 0.000146784 10 6 -0.009853440 -0.001197625 0.005298936 11 6 0.009235329 0.001270050 -0.002360576 12 1 0.000761937 -0.000084743 0.000023330 13 6 -0.006364902 -0.002393411 -0.014392979 14 1 -0.000612457 0.000793604 -0.001137725 15 1 -0.001080019 -0.000409486 -0.000787215 16 1 0.000665333 0.001803278 0.000400106 17 16 0.000315968 0.000267499 0.000151244 18 8 -0.000017715 -0.000423166 -0.000462693 19 8 -0.000012754 0.000018825 -0.000012279 ------------------------------------------------------------------- Cartesian Forces: Max 0.014392979 RMS 0.003565863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018256198 RMS 0.002473530 Search for a local minimum. Step number 26 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 26 11 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01457946 RMS(Int)= 0.00001296 Iteration 2 RMS(Cart)= 0.00002305 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54451 0.00060 0.00000 0.00164 0.00164 2.54614 R2 2.76851 -0.00004 0.00000 -0.00010 -0.00010 2.76841 R3 2.05536 0.00005 0.00000 0.00014 0.00014 2.05550 R4 2.79341 -0.00237 0.00000 -0.00650 -0.00650 2.78691 R5 2.05432 -0.00004 0.00000 -0.00012 -0.00012 2.05420 R6 2.81374 -0.00084 0.00000 -0.00230 -0.00230 2.81144 R7 2.55417 -0.01826 0.00000 -0.05000 -0.05000 2.50417 R8 2.54499 0.00026 0.00000 0.00071 0.00071 2.54570 R9 2.05497 0.00013 0.00000 0.00035 0.00035 2.05532 R10 2.78821 0.00150 0.00000 0.00410 0.00410 2.79231 R11 2.05516 0.00006 0.00000 0.00016 0.00016 2.05532 R12 2.51467 0.01144 0.00000 0.03132 0.03132 2.54599 R13 2.04041 0.00075 0.00000 0.00205 0.00205 2.04246 R14 2.03937 0.00076 0.00000 0.00209 0.00209 2.04146 R15 6.01648 0.00018 0.00000 0.00050 0.00050 6.01698 R16 2.04089 -0.00120 0.00000 -0.00329 -0.00329 2.03760 R17 2.04323 -0.00121 0.00000 -0.00333 -0.00333 2.03990 R18 2.65506 0.00000 0.00000 0.00000 0.00000 2.65507 R19 2.65364 0.00001 0.00000 0.00003 0.00003 2.65367 A1 2.10086 -0.00003 0.00000 -0.00008 -0.00008 2.10078 A2 2.13606 0.00001 0.00000 0.00001 0.00002 2.13608 A3 2.04618 0.00003 0.00000 0.00007 0.00007 2.04625 A4 2.09796 0.00010 0.00000 0.00027 0.00027 2.09824 A5 2.14323 0.00007 0.00000 0.00019 0.00019 2.14342 A6 2.04194 -0.00017 0.00000 -0.00047 -0.00047 2.04148 A7 1.99267 0.00144 0.00000 0.00395 0.00395 1.99661 A8 2.14027 -0.00088 0.00000 -0.00240 -0.00240 2.13787 A9 2.14965 -0.00058 0.00000 -0.00159 -0.00159 2.14806 A10 2.14317 -0.00010 0.00000 -0.00026 -0.00026 2.14290 A11 2.09960 0.00006 0.00000 0.00017 0.00017 2.09977 A12 2.04013 0.00004 0.00000 0.00012 0.00012 2.04025 A13 2.10021 -0.00017 0.00000 -0.00046 -0.00047 2.09974 A14 2.04686 0.00008 0.00000 0.00022 0.00022 2.04709 A15 2.13605 0.00010 0.00000 0.00026 0.00026 2.13631 A16 1.99720 -0.00054 0.00000 -0.00148 -0.00148 1.99572 A17 2.14646 0.00007 0.00000 0.00020 0.00020 2.14665 A18 2.13792 0.00046 0.00000 0.00127 0.00127 2.13919 A19 2.15174 0.00028 0.00000 0.00076 0.00076 2.15250 A20 2.15513 0.00030 0.00000 0.00083 0.00083 2.15596 A21 1.97630 -0.00058 0.00000 -0.00158 -0.00158 1.97472 A22 1.60377 0.00052 0.00000 0.00141 0.00141 1.60518 A23 2.15600 -0.00050 0.00000 -0.00136 -0.00136 2.15464 A24 2.14992 -0.00044 0.00000 -0.00122 -0.00122 2.14871 A25 1.97726 0.00094 0.00000 0.00258 0.00258 1.97983 A26 2.42626 -0.00006 0.00000 -0.00017 -0.00017 2.42609 A27 1.93992 0.00100 0.00000 0.00273 0.00273 1.94265 D1 0.03516 -0.00034 0.00000 -0.00092 -0.00092 0.03424 D2 -3.11689 -0.00044 0.00000 -0.00121 -0.00121 -3.11809 D3 -3.12095 -0.00007 0.00000 -0.00018 -0.00018 -3.12113 D4 0.01019 -0.00017 0.00000 -0.00047 -0.00047 0.00972 D5 0.20668 -0.00060 0.00000 -0.00163 -0.00163 0.20505 D6 -2.94691 0.00012 0.00000 0.00032 0.00032 -2.94659 D7 -2.92113 -0.00085 0.00000 -0.00234 -0.00234 -2.92346 D8 0.20847 -0.00014 0.00000 -0.00038 -0.00038 0.20808 D9 -0.46105 0.00094 0.00000 0.00257 0.00257 -0.45848 D10 2.64439 0.00047 0.00000 0.00128 0.00128 2.64567 D11 2.69040 0.00104 0.00000 0.00284 0.00284 2.69324 D12 -0.48735 0.00057 0.00000 0.00155 0.00155 -0.48579 D13 0.64557 -0.00140 0.00000 -0.00383 -0.00383 0.64174 D14 -2.43629 -0.00135 0.00000 -0.00369 -0.00369 -2.43998 D15 -2.45965 -0.00092 0.00000 -0.00252 -0.00252 -2.46217 D16 0.74167 -0.00087 0.00000 -0.00238 -0.00238 0.73930 D17 0.05242 -0.00028 0.00000 -0.00076 -0.00076 0.05166 D18 -3.09178 0.00036 0.00000 0.00097 0.00097 -3.09081 D19 -3.12858 -0.00075 0.00000 -0.00204 -0.00204 -3.13063 D20 0.01041 -0.00011 0.00000 -0.00031 -0.00031 0.01009 D21 3.12819 0.00080 0.00000 0.00220 0.00219 3.13038 D22 -0.00077 0.00005 0.00000 0.00014 0.00014 -0.00063 D23 0.01335 0.00028 0.00000 0.00077 0.00077 0.01411 D24 -3.11561 -0.00047 0.00000 -0.00129 -0.00129 -3.11690 D25 -0.44119 0.00108 0.00000 0.00295 0.00295 -0.43824 D26 2.64099 0.00101 0.00000 0.00277 0.00277 2.64377 D27 2.72561 0.00059 0.00000 0.00161 0.00161 2.72722 D28 -0.47538 0.00052 0.00000 0.00143 0.00143 -0.47395 D29 -0.04716 0.00021 0.00000 0.00058 0.00058 -0.04658 D30 3.08994 0.00097 0.00000 0.00266 0.00266 3.09261 D31 -3.12427 0.00030 0.00000 0.00083 0.00083 -3.12344 D32 0.01284 0.00106 0.00000 0.00291 0.00291 0.01574 D33 -2.68688 -0.00036 0.00000 -0.00099 -0.00099 -2.68787 D34 0.45879 -0.00105 0.00000 -0.00288 -0.00288 0.45591 D35 -1.88284 -0.00057 0.00000 -0.00156 -0.00156 -1.88440 D36 2.18880 0.00000 0.00000 0.00000 0.00000 2.18880 Item Value Threshold Converged? Maximum Force 0.018256 0.000450 NO RMS Force 0.002474 0.000300 NO Maximum Displacement 0.048720 0.001800 NO RMS Displacement 0.014579 0.001200 NO Predicted change in Energy=-3.279842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.400343 -1.062368 0.351698 2 6 0 -2.459560 -1.401507 1.254634 3 6 0 -1.277115 -0.542731 1.452818 4 6 0 -2.055024 0.782025 -0.509114 5 6 0 -3.237835 0.138355 -0.471720 6 1 0 -4.294993 -1.659563 0.190127 7 1 0 -2.529237 -2.294327 1.870802 8 1 0 -1.886860 1.670266 -1.113835 9 1 0 -4.100054 0.469662 -1.045956 10 6 0 -0.904450 0.273376 0.266020 11 6 0 0.372192 0.473770 -0.115013 12 1 0 1.222312 0.093573 0.433550 13 6 0 -0.632139 -0.475073 2.608434 14 1 0 -0.890799 -1.070674 3.469238 15 1 0 0.206080 0.183570 2.778241 16 1 0 0.650929 1.027923 -0.999465 17 16 0 4.029969 1.898933 -1.620924 18 8 0 3.112796 2.400069 -0.681944 19 8 0 4.435269 2.145619 -2.942599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347361 0.000000 3 C 2.447567 1.474770 0.000000 4 C 2.439809 2.835889 2.491847 0.000000 5 C 1.464978 2.440734 2.830573 1.347127 0.000000 6 H 1.087725 2.137425 3.456775 3.386407 2.188180 7 H 2.141081 1.087035 2.193309 3.918267 3.450719 8 H 3.450465 3.920895 3.443379 1.087630 2.141074 9 H 2.188641 3.388984 3.903562 2.137269 1.087628 10 C 2.832143 2.490171 1.487750 1.477625 2.450953 11 C 4.099946 3.662160 2.492305 2.478249 3.643081 12 H 4.765694 4.057785 2.773253 3.479011 4.551311 13 C 3.619492 2.455711 1.325149 3.650206 4.080844 14 H 4.002116 2.734032 2.119885 4.540396 4.743572 15 H 4.521809 3.455355 2.117576 4.034531 4.735487 16 H 4.754762 4.545133 3.492564 2.760995 4.023970 17 S 8.238329 7.827880 6.601118 6.285757 7.565796 18 O 7.448346 7.018081 5.699878 5.417961 6.744631 19 O 9.085174 8.816889 7.692740 7.064357 8.307278 6 7 8 9 10 6 H 0.000000 7 H 2.519026 0.000000 8 H 4.311286 5.003869 0.000000 9 H 2.469717 4.314462 2.518787 0.000000 10 C 3.903561 3.436328 2.195548 3.460013 0.000000 11 C 5.140704 4.474830 2.744553 4.568114 1.347279 12 H 5.794256 4.673529 3.814095 5.536964 2.140915 13 C 4.546177 2.729975 4.475723 5.125771 2.474113 14 H 4.763182 2.595535 5.432260 5.749690 3.473796 15 H 5.509549 3.800707 4.662502 5.766206 2.748199 16 H 5.753248 5.421184 2.620317 4.783896 2.142428 17 S 9.232973 8.532218 5.942919 8.274701 5.527340 18 O 8.492141 7.770868 5.071065 7.475572 4.643245 19 O 10.025510 9.559617 6.598459 8.902687 6.504855 11 12 13 14 15 11 C 0.000000 12 H 1.080821 0.000000 13 C 3.053874 2.914185 0.000000 14 H 4.102110 3.877642 1.078252 0.000000 15 H 2.912512 2.557030 1.079471 1.803815 0.000000 16 H 1.080294 1.803613 4.113660 5.172073 3.896394 17 S 4.204544 3.919582 6.727453 7.677387 6.075956 18 O 3.397491 3.184051 5.754787 6.731058 5.033363 19 O 5.224837 5.092383 7.959939 8.934382 7.379951 16 17 18 19 16 H 0.000000 17 S 3.544401 0.000000 18 O 2.836263 1.405001 0.000000 19 O 4.398436 1.404260 2.631395 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 -4.057284 0.793086 -0.456673 2 6 0 -3.686051 -0.489756 -0.635237 3 6 0 -2.425882 -0.985951 -0.051534 4 6 0 -1.927492 1.371496 0.583564 5 6 0 -3.193758 1.718043 0.281526 6 1 0 -4.987711 1.191268 -0.855300 7 1 0 -4.285347 -1.204019 -1.194093 8 1 0 -1.248850 2.030264 1.120601 9 1 0 -3.616098 2.681412 0.558081 10 6 0 -1.390993 0.062166 0.157886 11 6 0 -0.081902 -0.139793 -0.088388 12 1 0 0.321459 -1.087549 -0.415853 13 6 0 -2.252872 -2.252826 0.296482 14 1 0 -2.994762 -3.019200 0.138689 15 1 0 -1.351957 -2.617599 0.766108 16 1 0 0.670756 0.627708 0.018778 17 16 0 4.121569 -0.156109 -0.181961 18 8 0 3.178329 -0.424906 0.824057 19 8 0 5.027273 0.854491 -0.542980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2601780 0.2667827 0.2467722 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 301.1719460093 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001680 0.000077 -0.000223 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.105623951731E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000521744 -0.000485519 -0.000087144 2 6 -0.002658895 -0.000368328 -0.001423446 3 6 -0.006283771 -0.000931185 -0.015618632 4 6 0.001559880 -0.001633899 -0.000641818 5 6 0.000285420 -0.000141742 -0.000130388 6 1 -0.000177785 0.000227643 0.000316040 7 1 -0.000721964 0.000471471 0.000796158 8 1 0.000077646 -0.000184448 -0.000096375 9 1 -0.000009092 0.000117374 0.000149063 10 6 0.008338580 0.003286530 -0.004495856 11 6 -0.010274102 -0.001488021 0.003234401 12 1 -0.000995925 0.000081699 -0.000220568 13 6 0.009755113 -0.000506402 0.014506053 14 1 -0.000116559 0.000005752 0.001616482 15 1 0.001029100 0.000606652 0.000947730 16 1 -0.000605233 0.001085630 0.001469873 17 16 0.000317837 0.000270923 0.000124955 18 8 -0.000030027 -0.000428049 -0.000447016 19 8 -0.000011966 0.000013916 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.015618632 RMS 0.003830219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020083948 RMS 0.002686126 Search for a local minimum. Step number 27 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 27 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 ITU= -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01249223 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54614 -0.00051 0.00000 -0.00126 -0.00126 2.54488 R2 2.76841 -0.00003 0.00000 -0.00007 -0.00007 2.76833 R3 2.05550 -0.00003 0.00000 -0.00006 -0.00006 2.05544 R4 2.78691 0.00257 0.00000 0.00640 0.00640 2.79331 R5 2.05420 0.00011 0.00000 0.00027 0.00027 2.05447 R6 2.81144 0.00095 0.00000 0.00237 0.00237 2.81381 R7 2.50417 0.02008 0.00000 0.05000 0.05000 2.55417 R8 2.54570 -0.00016 0.00000 -0.00039 -0.00039 2.54531 R9 2.05532 -0.00009 0.00000 -0.00021 -0.00021 2.05511 R10 2.79231 -0.00164 0.00000 -0.00408 -0.00408 2.78822 R11 2.05532 -0.00004 0.00000 -0.00009 -0.00009 2.05523 R12 2.54599 -0.01224 0.00000 -0.03047 -0.03047 2.51552 R13 2.04246 -0.00082 0.00000 -0.00204 -0.00204 2.04041 R14 2.04146 -0.00080 0.00000 -0.00200 -0.00200 2.03946 R15 6.01698 0.00017 0.00000 0.00043 0.00043 6.01741 R16 2.03760 0.00132 0.00000 0.00327 0.00327 2.04088 R17 2.03990 0.00132 0.00000 0.00328 0.00328 2.04319 R18 2.65507 0.00001 0.00000 0.00004 0.00004 2.65510 R19 2.65367 0.00000 0.00000 0.00000 0.00000 2.65366 A1 2.10078 0.00009 0.00000 0.00022 0.00021 2.10099 A2 2.13608 -0.00007 0.00000 -0.00017 -0.00017 2.13591 A3 2.04625 -0.00002 0.00000 -0.00005 -0.00005 2.04621 A4 2.09824 0.00018 0.00000 0.00044 0.00044 2.09868 A5 2.14342 -0.00026 0.00000 -0.00065 -0.00065 2.14278 A6 2.04148 0.00008 0.00000 0.00020 0.00020 2.04168 A7 1.99661 -0.00102 0.00000 -0.00255 -0.00255 1.99407 A8 2.13787 0.00062 0.00000 0.00155 0.00155 2.13942 A9 2.14806 0.00038 0.00000 0.00094 0.00094 2.14900 A10 2.14290 -0.00007 0.00000 -0.00017 -0.00017 2.14274 A11 2.09977 0.00023 0.00000 0.00057 0.00057 2.10034 A12 2.04025 -0.00015 0.00000 -0.00038 -0.00038 2.03987 A13 2.09974 0.00026 0.00000 0.00064 0.00064 2.10038 A14 2.04709 -0.00010 0.00000 -0.00025 -0.00025 2.04684 A15 2.13631 -0.00016 0.00000 -0.00039 -0.00039 2.13592 A16 1.99572 0.00101 0.00000 0.00252 0.00252 1.99824 A17 2.14665 -0.00020 0.00000 -0.00050 -0.00050 2.14615 A18 2.13919 -0.00081 0.00000 -0.00201 -0.00201 2.13718 A19 2.15250 -0.00027 0.00000 -0.00068 -0.00068 2.15182 A20 2.15596 -0.00033 0.00000 -0.00083 -0.00083 2.15513 A21 1.97472 0.00061 0.00000 0.00152 0.00152 1.97624 A22 1.60518 0.00049 0.00000 0.00123 0.00123 1.60641 A23 2.15464 0.00050 0.00000 0.00126 0.00126 2.15590 A24 2.14871 0.00052 0.00000 0.00131 0.00131 2.15001 A25 1.97983 -0.00103 0.00000 -0.00256 -0.00256 1.97727 A26 2.42609 -0.00005 0.00000 -0.00012 -0.00012 2.42597 A27 1.94265 0.00100 0.00000 0.00248 0.00248 1.94513 D1 0.03424 0.00016 0.00000 0.00039 0.00039 0.03462 D2 -3.11809 -0.00003 0.00000 -0.00008 -0.00009 -3.11818 D3 -3.12113 0.00018 0.00000 0.00045 0.00045 -3.12068 D4 0.00972 -0.00001 0.00000 -0.00002 -0.00002 0.00970 D5 0.20505 -0.00045 0.00000 -0.00112 -0.00112 0.20393 D6 -2.94659 -0.00010 0.00000 -0.00025 -0.00025 -2.94684 D7 -2.92346 -0.00047 0.00000 -0.00118 -0.00118 -2.92464 D8 0.20808 -0.00012 0.00000 -0.00031 -0.00031 0.20777 D9 -0.45848 0.00116 0.00000 0.00289 0.00289 -0.45559 D10 2.64567 0.00055 0.00000 0.00136 0.00136 2.64703 D11 2.69324 0.00134 0.00000 0.00335 0.00334 2.69658 D12 -0.48579 0.00073 0.00000 0.00181 0.00181 -0.48398 D13 0.64174 -0.00142 0.00000 -0.00354 -0.00354 0.63819 D14 -2.43998 -0.00150 0.00000 -0.00373 -0.00373 -2.44371 D15 -2.46217 -0.00081 0.00000 -0.00202 -0.00202 -2.46418 D16 0.73930 -0.00088 0.00000 -0.00220 -0.00220 0.73709 D17 0.05166 -0.00014 0.00000 -0.00035 -0.00035 0.05131 D18 -3.09081 0.00042 0.00000 0.00105 0.00105 -3.08976 D19 -3.13063 -0.00084 0.00000 -0.00209 -0.00209 -3.13271 D20 0.01009 -0.00028 0.00000 -0.00069 -0.00069 0.00940 D21 3.13038 0.00030 0.00000 0.00075 0.00075 3.13114 D22 -0.00063 -0.00007 0.00000 -0.00016 -0.00016 -0.00080 D23 0.01411 -0.00010 0.00000 -0.00025 -0.00025 0.01386 D24 -3.11690 -0.00047 0.00000 -0.00117 -0.00117 -3.11807 D25 -0.43824 0.00064 0.00000 0.00160 0.00160 -0.43664 D26 2.64377 0.00074 0.00000 0.00184 0.00184 2.64561 D27 2.72722 0.00026 0.00000 0.00065 0.00065 2.72787 D28 -0.47395 0.00036 0.00000 0.00089 0.00089 -0.47306 D29 -0.04658 0.00036 0.00000 0.00088 0.00088 -0.04569 D30 3.09261 0.00105 0.00000 0.00260 0.00260 3.09521 D31 -3.12344 0.00021 0.00000 0.00053 0.00053 -3.12291 D32 0.01574 0.00090 0.00000 0.00224 0.00224 0.01799 D33 -2.68787 -0.00040 0.00000 -0.00098 -0.00098 -2.68886 D34 0.45591 -0.00102 0.00000 -0.00254 -0.00254 0.45337 D35 -1.88440 -0.00056 0.00000 -0.00139 -0.00139 -1.88579 D36 2.18880 0.00000 0.00000 0.00000 0.00000 2.18880 Item Value Threshold Converged? Maximum Force 0.020084 0.000450 NO RMS Force 0.002686 0.000300 NO Maximum Displacement 0.039614 0.001800 NO RMS Displacement 0.012495 0.001200 NO Predicted change in Energy=-3.155433D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.400295 -1.059886 0.345206 2 6 0 -2.461813 -1.400811 1.248868 3 6 0 -1.274374 -0.543492 1.448702 4 6 0 -2.050093 0.781175 -0.515763 5 6 0 -3.233814 0.139569 -0.479195 6 1 0 -4.296464 -1.654694 0.183471 7 1 0 -2.535317 -2.293140 1.865559 8 1 0 -1.880044 1.668678 -1.120838 9 1 0 -4.094681 0.472342 -1.054523 10 6 0 -0.902708 0.273197 0.260421 11 6 0 0.358527 0.472207 -0.115956 12 1 0 1.207599 0.092499 0.432442 13 6 0 -0.615546 -0.475785 2.626923 14 1 0 -0.874593 -1.070776 3.490201 15 1 0 0.225181 0.182204 2.797913 16 1 0 0.635797 1.027760 -0.998699 17 16 0 4.021912 1.897418 -1.618764 18 8 0 3.101869 2.396870 -0.681669 19 8 0 4.429995 2.145559 -2.939308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346694 0.000000 3 C 2.450287 1.478154 0.000000 4 C 2.440045 2.836283 2.493111 0.000000 5 C 1.464939 2.440279 2.832449 1.346919 0.000000 6 H 1.087692 2.136697 3.459567 3.386527 2.188089 7 H 2.140228 1.087180 2.196592 3.918871 3.450195 8 H 3.450437 3.921190 3.444281 1.087518 2.140695 9 H 2.188409 3.388300 3.905405 2.136816 1.087581 10 C 2.832356 2.492015 1.489003 1.475464 2.449274 11 C 4.085184 3.650378 2.479146 2.461048 3.625949 12 H 4.750609 4.044886 2.756348 3.462069 4.534252 13 C 3.647223 2.482621 1.351608 3.676186 4.108766 14 H 4.033643 2.766181 2.146059 4.567194 4.773569 15 H 4.550015 3.482156 2.143751 4.063999 4.765071 16 H 4.738605 4.532626 3.479562 2.740079 4.004079 17 S 8.227514 7.819227 6.589236 6.271511 7.552099 18 O 7.435171 7.007418 5.686449 5.401917 6.728839 19 O 9.076142 8.809913 7.682802 7.051713 8.295186 6 7 8 9 10 6 H 0.000000 7 H 2.517672 0.000000 8 H 4.311045 5.004394 0.000000 9 H 2.469337 4.313512 2.517983 0.000000 10 C 3.903878 3.439181 2.193269 3.457951 0.000000 11 C 5.126627 4.466305 2.729933 4.551041 1.331157 12 H 5.780084 4.664173 3.798757 5.519920 2.125003 13 C 4.572684 2.750995 4.499266 5.153287 2.498754 14 H 4.794227 2.625192 5.456851 5.779679 3.498361 15 H 5.536675 3.823213 4.690223 5.795399 2.778359 16 H 5.737620 5.411868 2.599067 4.763300 2.126439 17 S 9.222848 8.526344 5.927338 8.260042 5.515552 18 O 8.479325 7.762888 5.053967 7.458764 4.629703 19 O 10.017223 9.555332 6.584135 8.889442 6.494746 11 12 13 14 15 11 C 0.000000 12 H 1.079741 0.000000 13 C 3.061191 2.909046 0.000000 14 H 4.111660 3.877966 1.079985 0.000000 15 H 2.931299 2.562937 1.081207 1.805194 0.000000 16 H 1.079237 1.802730 4.119665 5.180285 3.911244 17 S 4.208331 3.922441 6.720415 7.673817 6.071586 18 O 3.398570 3.184278 5.746138 6.726166 5.028674 19 O 5.229558 5.095841 7.956875 8.934318 7.379087 16 17 18 19 16 H 0.000000 17 S 3.550572 0.000000 18 O 2.838394 1.405019 0.000000 19 O 4.405835 1.404258 2.631351 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 -4.052514 0.799415 -0.453613 2 6 0 -3.684358 -0.483136 -0.635574 3 6 0 -2.420806 -0.984579 -0.055117 4 6 0 -1.919198 1.372777 0.582745 5 6 0 -3.185297 1.721633 0.283609 6 1 0 -4.983450 1.199841 -0.848695 7 1 0 -4.287246 -1.194882 -1.194058 8 1 0 -1.238801 2.029736 1.119550 9 1 0 -3.605360 2.685195 0.562764 10 6 0 -1.385868 0.064908 0.156090 11 6 0 -0.092335 -0.134072 -0.087134 12 1 0 0.310140 -1.080509 -0.415936 13 6 0 -2.243790 -2.277789 0.295765 14 1 0 -2.986800 -3.045595 0.138359 15 1 0 -1.341217 -2.645842 0.763640 16 1 0 0.659069 0.632689 0.023423 17 16 0 4.114861 -0.155790 -0.182416 18 8 0 3.169563 -0.423896 0.821880 19 8 0 5.023048 0.853530 -0.540759 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2433093 0.2676698 0.2472941 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 301.1080036195 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000860 -0.000060 0.000053 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106595816667E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292934 -0.000095791 -0.000609728 2 6 0.001745594 0.001544215 0.001205500 3 6 0.006918111 -0.000622231 0.013166411 4 6 -0.001068751 -0.001079794 -0.001248535 5 6 -0.000127393 -0.000141475 -0.000210288 6 1 -0.000205722 0.000187702 0.000276842 7 1 -0.000484205 0.000703130 0.000837486 8 1 -0.000008484 -0.000034029 -0.000238561 9 1 -0.000064070 0.000086063 0.000080030 10 6 -0.009382113 -0.001406918 0.004977633 11 6 0.008771577 0.001449620 -0.002090856 12 1 0.000734468 -0.000100256 0.000000866 13 6 -0.006474702 -0.002247290 -0.014217079 14 1 -0.000532461 0.000709980 -0.001159299 15 1 -0.001030529 -0.000453651 -0.000794767 16 1 0.000645773 0.001643645 0.000343726 17 16 0.000302091 0.000270827 0.000146695 18 8 -0.000022738 -0.000428406 -0.000455779 19 8 -0.000009381 0.000014660 -0.000010299 ------------------------------------------------------------------- Cartesian Forces: Max 0.014217079 RMS 0.003479888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018114311 RMS 0.002423267 Search for a local minimum. Step number 28 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 28 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 ITU= -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01425696 RMS(Int)= 0.00001237 Iteration 2 RMS(Cart)= 0.00002185 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54488 0.00031 0.00000 0.00086 0.00086 2.54575 R2 2.76833 -0.00010 0.00000 -0.00028 -0.00028 2.76805 R3 2.05544 0.00003 0.00000 0.00007 0.00007 2.05551 R4 2.79331 -0.00243 0.00000 -0.00672 -0.00672 2.78659 R5 2.05447 -0.00007 0.00000 -0.00019 -0.00019 2.05428 R6 2.81381 -0.00095 0.00000 -0.00261 -0.00261 2.81120 R7 2.55417 -0.01811 0.00000 -0.05000 -0.05000 2.50417 R8 2.54531 0.00001 0.00000 0.00002 0.00002 2.54533 R9 2.05511 0.00010 0.00000 0.00029 0.00029 2.05540 R10 2.78822 0.00135 0.00000 0.00374 0.00374 2.79196 R11 2.05523 0.00003 0.00000 0.00010 0.00010 2.05533 R12 2.51552 0.01088 0.00000 0.03004 0.03004 2.54557 R13 2.04041 0.00071 0.00000 0.00197 0.00197 2.04238 R14 2.03946 0.00073 0.00000 0.00202 0.00202 2.04148 R15 6.01741 0.00017 0.00000 0.00047 0.00047 6.01788 R16 2.04088 -0.00119 0.00000 -0.00328 -0.00328 2.03759 R17 2.04319 -0.00120 0.00000 -0.00332 -0.00332 2.03986 R18 2.65510 0.00000 0.00000 0.00000 0.00000 2.65510 R19 2.65366 0.00001 0.00000 0.00003 0.00003 2.65369 A1 2.10099 -0.00001 0.00000 -0.00003 -0.00003 2.10096 A2 2.13591 -0.00001 0.00000 -0.00003 -0.00003 2.13588 A3 2.04621 0.00003 0.00000 0.00007 0.00007 2.04628 A4 2.09868 0.00008 0.00000 0.00023 0.00023 2.09891 A5 2.14278 0.00007 0.00000 0.00019 0.00019 2.14297 A6 2.04168 -0.00015 0.00000 -0.00043 -0.00043 2.04125 A7 1.99407 0.00139 0.00000 0.00384 0.00384 1.99790 A8 2.13942 -0.00084 0.00000 -0.00233 -0.00233 2.13709 A9 2.14900 -0.00056 0.00000 -0.00155 -0.00155 2.14745 A10 2.14274 -0.00009 0.00000 -0.00025 -0.00025 2.14249 A11 2.10034 0.00004 0.00000 0.00011 0.00011 2.10045 A12 2.03987 0.00006 0.00000 0.00016 0.00016 2.04003 A13 2.10038 -0.00015 0.00000 -0.00042 -0.00042 2.09996 A14 2.04684 0.00008 0.00000 0.00022 0.00022 2.04706 A15 2.13592 0.00008 0.00000 0.00022 0.00022 2.13614 A16 1.99824 -0.00055 0.00000 -0.00151 -0.00151 1.99673 A17 2.14615 0.00007 0.00000 0.00020 0.00020 2.14635 A18 2.13718 0.00047 0.00000 0.00130 0.00130 2.13848 A19 2.15182 0.00028 0.00000 0.00076 0.00076 2.15258 A20 2.15513 0.00030 0.00000 0.00082 0.00082 2.15595 A21 1.97624 -0.00057 0.00000 -0.00159 -0.00159 1.97465 A22 1.60641 0.00047 0.00000 0.00130 0.00130 1.60771 A23 2.15590 -0.00049 0.00000 -0.00134 -0.00134 2.15455 A24 2.15001 -0.00044 0.00000 -0.00121 -0.00121 2.14880 A25 1.97727 0.00093 0.00000 0.00256 0.00256 1.97983 A26 2.42597 -0.00005 0.00000 -0.00013 -0.00013 2.42584 A27 1.94513 0.00098 0.00000 0.00270 0.00270 1.94783 D1 0.03462 -0.00033 0.00000 -0.00091 -0.00091 0.03371 D2 -3.11818 -0.00042 0.00000 -0.00117 -0.00116 -3.11934 D3 -3.12068 -0.00008 0.00000 -0.00021 -0.00021 -3.12089 D4 0.00970 -0.00017 0.00000 -0.00046 -0.00046 0.00925 D5 0.20393 -0.00055 0.00000 -0.00152 -0.00152 0.20241 D6 -2.94684 0.00007 0.00000 0.00019 0.00018 -2.94666 D7 -2.92464 -0.00079 0.00000 -0.00219 -0.00219 -2.92683 D8 0.20777 -0.00018 0.00000 -0.00049 -0.00049 0.20729 D9 -0.45559 0.00088 0.00000 0.00244 0.00244 -0.45314 D10 2.64703 0.00050 0.00000 0.00138 0.00138 2.64842 D11 2.69658 0.00097 0.00000 0.00267 0.00267 2.69926 D12 -0.48398 0.00059 0.00000 0.00162 0.00162 -0.48236 D13 0.63819 -0.00131 0.00000 -0.00362 -0.00362 0.63457 D14 -2.44371 -0.00128 0.00000 -0.00353 -0.00353 -2.44724 D15 -2.46418 -0.00092 0.00000 -0.00254 -0.00254 -2.46672 D16 0.73709 -0.00089 0.00000 -0.00245 -0.00245 0.73465 D17 0.05131 -0.00023 0.00000 -0.00062 -0.00062 0.05069 D18 -3.08976 0.00025 0.00000 0.00069 0.00069 -3.08907 D19 -3.13271 -0.00060 0.00000 -0.00166 -0.00166 -3.13437 D20 0.00940 -0.00012 0.00000 -0.00034 -0.00034 0.00906 D21 3.13114 0.00070 0.00000 0.00194 0.00194 3.13308 D22 -0.00080 0.00005 0.00000 0.00015 0.00015 -0.00065 D23 0.01386 0.00027 0.00000 0.00074 0.00074 0.01460 D24 -3.11807 -0.00038 0.00000 -0.00105 -0.00105 -3.11912 D25 -0.43664 0.00102 0.00000 0.00281 0.00281 -0.43384 D26 2.64561 0.00097 0.00000 0.00267 0.00267 2.64828 D27 2.72787 0.00061 0.00000 0.00168 0.00168 2.72955 D28 -0.47306 0.00056 0.00000 0.00155 0.00155 -0.47152 D29 -0.04569 0.00022 0.00000 0.00061 0.00061 -0.04508 D30 3.09521 0.00086 0.00000 0.00238 0.00238 3.09759 D31 -3.12291 0.00029 0.00000 0.00081 0.00081 -3.12210 D32 0.01799 0.00093 0.00000 0.00258 0.00258 0.02056 D33 -2.68886 -0.00042 0.00000 -0.00115 -0.00115 -2.69000 D34 0.45337 -0.00100 0.00000 -0.00275 -0.00275 0.45062 D35 -1.88579 -0.00056 0.00000 -0.00154 -0.00154 -1.88733 D36 2.18880 0.00000 0.00000 0.00000 0.00000 2.18880 Item Value Threshold Converged? Maximum Force 0.018114 0.000450 NO RMS Force 0.002423 0.000300 NO Maximum Displacement 0.048528 0.001800 NO RMS Displacement 0.014257 0.001200 NO Predicted change in Energy=-3.196665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.404162 -1.061388 0.355625 2 6 0 -2.462838 -1.399864 1.257934 3 6 0 -1.277012 -0.544877 1.450952 4 6 0 -2.056586 0.777681 -0.512504 5 6 0 -3.239951 0.135597 -0.472550 6 1 0 -4.301116 -1.656333 0.198565 7 1 0 -2.534947 -2.289739 1.878147 8 1 0 -1.888499 1.664653 -1.119176 9 1 0 -4.102366 0.467070 -1.046403 10 6 0 -0.906056 0.271422 0.263911 11 6 0 0.370107 0.474354 -0.116595 12 1 0 1.220795 0.095207 0.431739 13 6 0 -0.628737 -0.478295 2.604784 14 1 0 -0.887865 -1.071446 3.467130 15 1 0 0.211304 0.178594 2.772233 16 1 0 0.648146 1.032429 -0.998810 17 16 0 4.038068 1.903002 -1.618789 18 8 0 3.115429 2.399477 -0.682666 19 8 0 4.447422 2.153352 -2.938537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347151 0.000000 3 C 2.447712 1.474600 0.000000 4 C 2.439627 2.835699 2.492399 0.000000 5 C 1.464790 2.440516 2.831260 1.346930 0.000000 6 H 1.087729 2.137125 3.456735 3.386437 2.188031 7 H 2.140667 1.087079 2.193043 3.918304 3.450371 8 H 3.450155 3.920686 3.444053 1.087669 2.140692 9 H 2.188459 3.388726 3.904286 2.136994 1.087632 10 C 2.832900 2.490953 1.487622 1.477443 2.451099 11 C 4.102024 3.664369 2.491794 2.477416 3.643347 12 H 4.767990 4.060417 2.772641 3.478303 4.551661 13 C 3.619626 2.455040 1.325149 3.651535 4.082313 14 H 4.001664 2.732938 2.119831 4.541218 4.744506 15 H 4.522073 3.454804 2.117611 4.036301 4.737259 16 H 4.758126 4.548315 3.492201 2.759885 4.024743 17 S 8.250618 7.838765 6.607987 6.295635 7.576750 18 O 7.453905 7.022677 5.702200 5.422999 6.749826 19 O 9.101287 8.831048 7.701766 7.076739 8.321546 6 7 8 9 10 6 H 0.000000 7 H 2.518244 0.000000 8 H 4.311161 5.003904 0.000000 9 H 2.469471 4.313907 2.518077 0.000000 10 C 3.904733 3.437817 2.195272 3.460000 0.000000 11 C 5.143878 4.478677 2.742860 4.568108 1.347056 12 H 5.797738 4.678211 3.812638 5.537078 2.140727 13 C 4.545771 2.728180 4.477399 5.127473 2.473594 14 H 4.761921 2.592679 5.433388 5.750828 3.473361 15 H 5.509325 3.799204 4.664827 5.768271 2.747506 16 H 5.758328 5.426395 2.617014 4.784272 2.142228 17 S 9.247358 8.544716 5.952362 8.285903 5.536332 18 O 8.498900 7.776455 5.076396 7.480846 4.647254 19 O 10.044502 9.575749 6.610052 8.917544 6.515909 11 12 13 14 15 11 C 0.000000 12 H 1.080783 0.000000 13 C 3.051415 2.910635 0.000000 14 H 4.100619 3.875709 1.078247 0.000000 15 H 2.908267 2.550281 1.079450 1.803789 0.000000 16 H 1.080305 1.803548 4.110792 5.170130 3.891097 17 S 4.213260 3.925534 6.729652 7.679761 6.074437 18 O 3.400489 3.184525 5.753927 6.730117 5.030168 19 O 5.235159 5.099593 7.963753 8.938522 7.379516 16 17 18 19 16 H 0.000000 17 S 3.554411 0.000000 18 O 2.838353 1.405018 0.000000 19 O 4.410613 1.404272 2.631299 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 -4.064233 0.788666 -0.453296 2 6 0 -3.691112 -0.493696 -0.629777 3 6 0 -2.426930 -0.985996 -0.051911 4 6 0 -1.931878 1.374357 0.577145 5 6 0 -3.199354 1.717858 0.277592 6 1 0 -4.997910 1.183202 -0.847938 7 1 0 -4.292522 -1.210957 -1.182574 8 1 0 -1.253386 2.035901 1.111030 9 1 0 -3.622603 2.681115 0.553159 10 6 0 -1.394125 0.064307 0.155926 11 6 0 -0.084655 -0.136594 -0.087975 12 1 0 0.320286 -1.084336 -0.413398 13 6 0 -2.249669 -2.252414 0.295629 14 1 0 -2.991070 -3.020141 0.142213 15 1 0 -1.346498 -2.614962 0.762591 16 1 0 0.667448 0.631036 0.022219 17 16 0 4.127531 -0.156610 -0.180961 18 8 0 3.179520 -0.420822 0.821806 19 8 0 5.036416 0.851569 -0.540797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2655755 0.2661271 0.2461717 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 301.1117116072 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001631 0.000077 -0.000203 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106532972595E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335760 -0.000501031 -0.000248043 2 6 -0.002505818 -0.000533492 -0.001270405 3 6 -0.006499877 -0.000783669 -0.015566333 4 6 0.001635620 -0.001340177 -0.000538499 5 6 0.000042675 -0.000107418 -0.000043130 6 1 -0.000191370 0.000214454 0.000295170 7 1 -0.000694856 0.000439410 0.000782044 8 1 0.000107748 -0.000212407 -0.000166014 9 1 -0.000004421 0.000066802 0.000070874 10 6 0.008166293 0.003039025 -0.004560194 11 6 -0.009913654 -0.001238434 0.003237544 12 1 -0.000953275 0.000056952 -0.000231648 13 6 0.009753434 -0.000407706 0.014646656 14 1 -0.000040357 -0.000067871 0.001597965 15 1 0.001077374 0.000566500 0.000938866 16 1 -0.000576141 0.000958092 0.001372529 17 16 0.000305801 0.000272948 0.000120523 18 8 -0.000035819 -0.000432298 -0.000440054 19 8 -0.000009118 0.000010319 0.000002149 ------------------------------------------------------------------- Cartesian Forces: Max 0.015566333 RMS 0.003807947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020245328 RMS 0.002672992 Search for a local minimum. Step number 29 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 29 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 ITU= 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01236183 RMS(Int)= 0.00000844 Iteration 2 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54575 -0.00023 0.00000 -0.00056 -0.00056 2.54518 R2 2.76805 0.00004 0.00000 0.00011 0.00011 2.76816 R3 2.05551 0.00000 0.00000 -0.00001 -0.00001 2.05550 R4 2.78659 0.00268 0.00000 0.00661 0.00661 2.79320 R5 2.05428 0.00013 0.00000 0.00033 0.00033 2.05461 R6 2.81120 0.00109 0.00000 0.00269 0.00269 2.81389 R7 2.50417 0.02025 0.00000 0.05000 0.05000 2.55417 R8 2.54533 0.00010 0.00000 0.00024 0.00024 2.54557 R9 2.05540 -0.00006 0.00000 -0.00016 -0.00016 2.05524 R10 2.79196 -0.00151 0.00000 -0.00372 -0.00372 2.78824 R11 2.05533 -0.00001 0.00000 -0.00003 -0.00003 2.05529 R12 2.54557 -0.01180 0.00000 -0.02913 -0.02913 2.51643 R13 2.04238 -0.00079 0.00000 -0.00195 -0.00195 2.04043 R14 2.04148 -0.00077 0.00000 -0.00191 -0.00191 2.03957 R15 6.01788 0.00016 0.00000 0.00039 0.00039 6.01827 R16 2.03759 0.00133 0.00000 0.00327 0.00327 2.04086 R17 2.03986 0.00133 0.00000 0.00328 0.00328 2.04315 R18 2.65510 0.00001 0.00000 0.00003 0.00003 2.65513 R19 2.65369 0.00000 0.00000 -0.00001 -0.00001 2.65368 A1 2.10096 0.00007 0.00000 0.00017 0.00017 2.10113 A2 2.13588 -0.00005 0.00000 -0.00012 -0.00012 2.13576 A3 2.04628 -0.00002 0.00000 -0.00005 -0.00005 2.04623 A4 2.09891 0.00018 0.00000 0.00044 0.00044 2.09935 A5 2.14297 -0.00025 0.00000 -0.00062 -0.00062 2.14235 A6 2.04125 0.00007 0.00000 0.00018 0.00018 2.04143 A7 1.99790 -0.00103 0.00000 -0.00255 -0.00256 1.99535 A8 2.13709 0.00063 0.00000 0.00155 0.00155 2.13865 A9 2.14745 0.00039 0.00000 0.00096 0.00096 2.14841 A10 2.14249 -0.00006 0.00000 -0.00016 -0.00016 2.14234 A11 2.10045 0.00023 0.00000 0.00057 0.00057 2.10101 A12 2.04003 -0.00016 0.00000 -0.00040 -0.00040 2.03964 A13 2.09996 0.00024 0.00000 0.00059 0.00059 2.10055 A14 2.04706 -0.00010 0.00000 -0.00024 -0.00024 2.04682 A15 2.13614 -0.00014 0.00000 -0.00035 -0.00035 2.13579 A16 1.99673 0.00100 0.00000 0.00248 0.00248 1.99921 A17 2.14635 -0.00020 0.00000 -0.00048 -0.00048 2.14587 A18 2.13848 -0.00080 0.00000 -0.00198 -0.00198 2.13650 A19 2.15258 -0.00025 0.00000 -0.00062 -0.00062 2.15197 A20 2.15595 -0.00032 0.00000 -0.00078 -0.00078 2.15517 A21 1.97465 0.00057 0.00000 0.00140 0.00140 1.97605 A22 1.60771 0.00045 0.00000 0.00111 0.00111 1.60882 A23 2.15455 0.00051 0.00000 0.00127 0.00127 2.15582 A24 2.14880 0.00053 0.00000 0.00131 0.00131 2.15011 A25 1.97983 -0.00104 0.00000 -0.00258 -0.00258 1.97725 A26 2.42584 -0.00004 0.00000 -0.00009 -0.00009 2.42575 A27 1.94783 0.00098 0.00000 0.00241 0.00241 1.95024 D1 0.03371 0.00015 0.00000 0.00037 0.00037 0.03408 D2 -3.11934 -0.00002 0.00000 -0.00006 -0.00006 -3.11940 D3 -3.12089 0.00017 0.00000 0.00041 0.00041 -3.12048 D4 0.00925 -0.00001 0.00000 -0.00002 -0.00002 0.00922 D5 0.20241 -0.00041 0.00000 -0.00102 -0.00102 0.20139 D6 -2.94666 -0.00015 0.00000 -0.00036 -0.00036 -2.94702 D7 -2.92683 -0.00043 0.00000 -0.00106 -0.00106 -2.92789 D8 0.20729 -0.00016 0.00000 -0.00040 -0.00040 0.20689 D9 -0.45314 0.00110 0.00000 0.00272 0.00272 -0.45043 D10 2.64842 0.00057 0.00000 0.00142 0.00142 2.64984 D11 2.69926 0.00127 0.00000 0.00313 0.00313 2.70239 D12 -0.48236 0.00074 0.00000 0.00183 0.00183 -0.48054 D13 0.63457 -0.00134 0.00000 -0.00330 -0.00330 0.63127 D14 -2.44724 -0.00142 0.00000 -0.00352 -0.00352 -2.45076 D15 -2.46672 -0.00081 0.00000 -0.00200 -0.00200 -2.46873 D16 0.73465 -0.00090 0.00000 -0.00222 -0.00222 0.73243 D17 0.05069 -0.00010 0.00000 -0.00024 -0.00024 0.05045 D18 -3.08907 0.00032 0.00000 0.00080 0.00080 -3.08827 D19 -3.13437 -0.00070 0.00000 -0.00173 -0.00173 -3.13610 D20 0.00906 -0.00028 0.00000 -0.00069 -0.00069 0.00836 D21 3.13308 0.00022 0.00000 0.00054 0.00054 3.13362 D22 -0.00065 -0.00006 0.00000 -0.00016 -0.00016 -0.00081 D23 0.01460 -0.00011 0.00000 -0.00027 -0.00027 0.01433 D24 -3.11912 -0.00039 0.00000 -0.00096 -0.00096 -3.12009 D25 -0.43384 0.00059 0.00000 0.00145 0.00146 -0.43238 D26 2.64828 0.00070 0.00000 0.00173 0.00173 2.65001 D27 2.72955 0.00028 0.00000 0.00069 0.00070 2.73025 D28 -0.47152 0.00039 0.00000 0.00097 0.00097 -0.47055 D29 -0.04508 0.00036 0.00000 0.00089 0.00089 -0.04419 D30 3.09759 0.00094 0.00000 0.00233 0.00233 3.09991 D31 -3.12210 0.00020 0.00000 0.00050 0.00050 -3.12160 D32 0.02056 0.00078 0.00000 0.00194 0.00194 0.02250 D33 -2.69000 -0.00044 0.00000 -0.00109 -0.00109 -2.69110 D34 0.45062 -0.00097 0.00000 -0.00240 -0.00240 0.44822 D35 -1.88733 -0.00055 0.00000 -0.00135 -0.00135 -1.88868 D36 2.18880 0.00000 0.00000 0.00000 0.00000 2.18881 Item Value Threshold Converged? Maximum Force 0.020245 0.000450 NO RMS Force 0.002673 0.000300 NO Maximum Displacement 0.039971 0.001800 NO RMS Displacement 0.012365 0.001200 NO Predicted change in Energy=-3.070587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.404490 -1.059069 0.348974 2 6 0 -2.465224 -1.399354 1.252300 3 6 0 -1.274469 -0.545592 1.447146 4 6 0 -2.051852 0.777095 -0.519037 5 6 0 -3.236387 0.136848 -0.480062 6 1 0 -4.302871 -1.651757 0.191551 7 1 0 -2.541019 -2.288834 1.872945 8 1 0 -1.881823 1.663340 -1.126080 9 1 0 -4.097428 0.469685 -1.055156 10 6 0 -0.904382 0.271392 0.258523 11 6 0 0.357062 0.473008 -0.117466 12 1 0 1.206747 0.094336 0.430714 13 6 0 -0.612349 -0.479045 2.623586 14 1 0 -0.871722 -1.071819 3.488282 15 1 0 0.230219 0.177143 2.792286 16 1 0 0.633736 1.032296 -0.998104 17 16 0 4.030261 1.901570 -1.617007 18 8 0 3.104908 2.396467 -0.682704 19 8 0 4.442220 2.153191 -2.935698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346853 0.000000 3 C 2.450843 1.478097 0.000000 4 C 2.440199 2.836449 2.493932 0.000000 5 C 1.464847 2.440428 2.833545 1.347056 0.000000 6 H 1.087726 2.136784 3.459962 3.386937 2.188049 7 H 2.140185 1.087252 2.196439 3.919283 3.450233 8 H 3.450480 3.921371 3.445251 1.087586 2.140645 9 H 2.188340 3.388473 3.906584 2.136892 1.087614 10 C 2.833522 2.493033 1.489044 1.475473 2.449869 11 C 4.088289 3.653396 2.479406 2.461015 3.627308 12 H 4.754002 4.048393 2.756642 3.462175 4.535721 13 C 3.647786 2.482043 1.351608 3.677789 4.110661 14 H 4.033650 2.765166 2.146009 4.568347 4.774963 15 H 4.550726 3.481711 2.143790 4.066036 4.767310 16 H 4.742963 4.536606 3.479974 2.739893 4.006001 17 S 8.240509 7.830731 6.596802 6.281885 7.563799 18 O 7.441596 7.012764 5.689544 5.407524 6.734906 19 O 9.092774 8.824550 7.692417 7.064478 8.310041 6 7 8 9 10 6 H 0.000000 7 H 2.517355 0.000000 8 H 4.311322 5.004834 0.000000 9 H 2.469210 4.313422 2.517687 0.000000 10 C 3.905472 3.440885 2.193179 3.458412 0.000000 11 C 5.130799 4.470837 2.728882 4.552116 1.331638 12 H 5.784629 4.669612 3.797980 5.521139 2.125528 13 C 4.572745 2.749284 4.501264 5.155483 2.498392 14 H 4.793490 2.622402 5.458364 5.781370 3.498089 15 H 5.536931 3.821778 4.692877 5.798010 2.777798 16 H 5.743649 5.417738 2.596658 4.764840 2.126944 17 S 9.237862 8.539377 5.937213 8.271959 5.525015 18 O 8.486909 7.769161 5.059796 7.464908 4.634248 19 O 10.036629 9.571846 6.596073 8.904842 6.506179 11 12 13 14 15 11 C 0.000000 12 H 1.079749 0.000000 13 C 3.059335 2.906298 0.000000 14 H 4.110696 3.876683 1.079979 0.000000 15 H 2.927504 2.556851 1.081187 1.805157 0.000000 16 H 1.079293 1.802673 4.117465 5.178934 3.906554 17 S 4.216847 3.928292 6.723376 7.676877 6.070900 18 O 3.401447 3.184732 5.746140 6.726047 5.026408 19 O 5.239652 5.102930 7.961342 8.939025 7.379397 16 17 18 19 16 H 0.000000 17 S 3.560205 0.000000 18 O 2.840269 1.405035 0.000000 19 O 4.417604 1.404268 2.631268 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 -4.059822 0.795309 -0.450467 2 6 0 -3.689703 -0.487141 -0.630328 3 6 0 -2.422202 -0.984788 -0.055384 4 6 0 -1.923746 1.375679 0.576627 5 6 0 -3.191292 1.721718 0.279738 6 1 0 -4.993884 1.192215 -0.841800 7 1 0 -4.294588 -1.201879 -1.182941 8 1 0 -1.243439 2.035384 1.110308 9 1 0 -3.612213 2.685271 0.557760 10 6 0 -1.389144 0.066910 0.154317 11 6 0 -0.094563 -0.131224 -0.086644 12 1 0 0.309509 -1.077688 -0.413434 13 6 0 -2.240990 -2.277560 0.294965 14 1 0 -2.983440 -3.046719 0.141613 15 1 0 -1.336205 -2.643494 0.760176 16 1 0 0.656372 0.635662 0.026737 17 16 0 4.121144 -0.156222 -0.181438 18 8 0 3.171189 -0.419840 0.819669 19 8 0 5.032355 0.850764 -0.538712 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2480159 0.2669645 0.2466493 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 301.0251127189 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000870 -0.000059 0.000053 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107542315590E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446473 -0.000127795 -0.000527499 2 6 0.001672175 0.001544714 0.001049525 3 6 0.006759135 -0.000468860 0.013019825 4 6 -0.001169467 -0.001048763 -0.001061305 5 6 -0.000001366 -0.000016859 -0.000067036 6 1 -0.000179825 0.000189487 0.000274005 7 1 -0.000464711 0.000702338 0.000793992 8 1 0.000007675 -0.000094659 -0.000282646 9 1 -0.000022054 0.000037347 0.000024785 10 6 -0.008874624 -0.001570847 0.004676368 11 6 0.008273848 0.001585830 -0.001834778 12 1 0.000697959 -0.000111971 -0.000012775 13 6 -0.006553012 -0.002132240 -0.014061554 14 1 -0.000470703 0.000642720 -0.001175149 15 1 -0.000994481 -0.000483469 -0.000798993 16 1 0.000617514 0.001501704 0.000298719 17 16 0.000290867 0.000272289 0.000142486 18 8 -0.000028525 -0.000432502 -0.000449403 19 8 -0.000006877 0.000011535 -0.000008568 ------------------------------------------------------------------- Cartesian Forces: Max 0.014061554 RMS 0.003396831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017982545 RMS 0.002373752 Search for a local minimum. Step number 30 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 30 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 ITU= 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01393462 RMS(Int)= 0.00001190 Iteration 2 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54518 0.00008 0.00000 0.00024 0.00023 2.54542 R2 2.76816 -0.00016 0.00000 -0.00044 -0.00044 2.76772 R3 2.05550 0.00001 0.00000 0.00002 0.00002 2.05552 R4 2.79320 -0.00248 0.00000 -0.00690 -0.00690 2.78630 R5 2.05461 -0.00009 0.00000 -0.00025 -0.00025 2.05436 R6 2.81389 -0.00105 0.00000 -0.00292 -0.00292 2.81096 R7 2.55417 -0.01798 0.00000 -0.05000 -0.05000 2.50417 R8 2.54557 -0.00020 0.00000 -0.00055 -0.00055 2.54502 R9 2.05524 0.00008 0.00000 0.00023 0.00023 2.05547 R10 2.78824 0.00122 0.00000 0.00338 0.00339 2.79162 R11 2.05529 0.00002 0.00000 0.00004 0.00004 2.05534 R12 2.51643 0.01028 0.00000 0.02858 0.02858 2.54502 R13 2.04043 0.00068 0.00000 0.00188 0.00188 2.04231 R14 2.03957 0.00069 0.00000 0.00193 0.00193 2.04149 R15 6.01827 0.00016 0.00000 0.00043 0.00043 6.01870 R16 2.04086 -0.00118 0.00000 -0.00328 -0.00328 2.03758 R17 2.04315 -0.00119 0.00000 -0.00332 -0.00332 2.03983 R18 2.65513 0.00000 0.00000 -0.00001 -0.00001 2.65513 R19 2.65368 0.00001 0.00000 0.00002 0.00002 2.65371 A1 2.10113 0.00000 0.00000 0.00000 -0.00001 2.10112 A2 2.13576 -0.00002 0.00000 -0.00006 -0.00006 2.13570 A3 2.04623 0.00003 0.00000 0.00007 0.00007 2.04630 A4 2.09935 0.00007 0.00000 0.00019 0.00019 2.09954 A5 2.14235 0.00007 0.00000 0.00020 0.00020 2.14254 A6 2.04143 -0.00014 0.00000 -0.00039 -0.00039 2.04104 A7 1.99535 0.00135 0.00000 0.00374 0.00374 1.99909 A8 2.13865 -0.00081 0.00000 -0.00227 -0.00227 2.13638 A9 2.14841 -0.00054 0.00000 -0.00151 -0.00151 2.14690 A10 2.14234 -0.00008 0.00000 -0.00023 -0.00023 2.14211 A11 2.10101 0.00002 0.00000 0.00005 0.00005 2.10106 A12 2.03964 0.00007 0.00000 0.00019 0.00019 2.03983 A13 2.10055 -0.00014 0.00000 -0.00039 -0.00040 2.10016 A14 2.04682 0.00008 0.00000 0.00022 0.00022 2.04704 A15 2.13579 0.00007 0.00000 0.00018 0.00018 2.13598 A16 1.99921 -0.00054 0.00000 -0.00151 -0.00151 1.99770 A17 2.14587 0.00007 0.00000 0.00019 0.00019 2.14606 A18 2.13650 0.00047 0.00000 0.00131 0.00131 2.13782 A19 2.15197 0.00027 0.00000 0.00075 0.00075 2.15271 A20 2.15517 0.00029 0.00000 0.00080 0.00080 2.15597 A21 1.97605 -0.00056 0.00000 -0.00155 -0.00155 1.97450 A22 1.60882 0.00043 0.00000 0.00120 0.00120 1.61002 A23 2.15582 -0.00048 0.00000 -0.00133 -0.00133 2.15449 A24 2.15011 -0.00044 0.00000 -0.00121 -0.00121 2.14890 A25 1.97725 0.00091 0.00000 0.00254 0.00254 1.97979 A26 2.42575 -0.00004 0.00000 -0.00010 -0.00010 2.42564 A27 1.95024 0.00096 0.00000 0.00267 0.00267 1.95290 D1 0.03408 -0.00033 0.00000 -0.00090 -0.00090 0.03318 D2 -3.11940 -0.00040 0.00000 -0.00112 -0.00112 -3.12052 D3 -3.12048 -0.00008 0.00000 -0.00023 -0.00023 -3.12071 D4 0.00922 -0.00016 0.00000 -0.00045 -0.00044 0.00878 D5 0.20139 -0.00051 0.00000 -0.00142 -0.00142 0.19996 D6 -2.94702 0.00002 0.00000 0.00007 0.00006 -2.94696 D7 -2.92789 -0.00074 0.00000 -0.00206 -0.00206 -2.92995 D8 0.20689 -0.00021 0.00000 -0.00057 -0.00057 0.20632 D9 -0.45043 0.00084 0.00000 0.00233 0.00233 -0.44810 D10 2.64984 0.00053 0.00000 0.00147 0.00147 2.65131 D11 2.70239 0.00091 0.00000 0.00253 0.00253 2.70491 D12 -0.48054 0.00060 0.00000 0.00167 0.00167 -0.47887 D13 0.63127 -0.00124 0.00000 -0.00344 -0.00344 0.62783 D14 -2.45076 -0.00122 0.00000 -0.00338 -0.00338 -2.45414 D15 -2.46873 -0.00092 0.00000 -0.00256 -0.00255 -2.47128 D16 0.73243 -0.00090 0.00000 -0.00250 -0.00250 0.72993 D17 0.05045 -0.00019 0.00000 -0.00053 -0.00053 0.04993 D18 -3.08827 0.00017 0.00000 0.00047 0.00047 -3.08781 D19 -3.13610 -0.00048 0.00000 -0.00134 -0.00134 -3.13744 D20 0.00836 -0.00013 0.00000 -0.00035 -0.00035 0.00801 D21 3.13362 0.00062 0.00000 0.00172 0.00172 3.13533 D22 -0.00081 0.00005 0.00000 0.00015 0.00015 -0.00066 D23 0.01433 0.00026 0.00000 0.00071 0.00071 0.01504 D24 -3.12009 -0.00031 0.00000 -0.00086 -0.00086 -3.12095 D25 -0.43238 0.00097 0.00000 0.00268 0.00268 -0.42970 D26 2.65001 0.00093 0.00000 0.00259 0.00259 2.65260 D27 2.73025 0.00063 0.00000 0.00174 0.00174 2.73199 D28 -0.47055 0.00059 0.00000 0.00164 0.00164 -0.46891 D29 -0.04419 0.00023 0.00000 0.00063 0.00063 -0.04356 D30 3.09991 0.00076 0.00000 0.00213 0.00213 3.10204 D31 -3.12160 0.00028 0.00000 0.00079 0.00078 -3.12082 D32 0.02250 0.00082 0.00000 0.00229 0.00228 0.02479 D33 -2.69110 -0.00046 0.00000 -0.00128 -0.00128 -2.69238 D34 0.44822 -0.00095 0.00000 -0.00264 -0.00264 0.44558 D35 -1.88868 -0.00055 0.00000 -0.00152 -0.00152 -1.89020 D36 2.18881 0.00000 0.00000 0.00000 0.00000 2.18880 Item Value Threshold Converged? Maximum Force 0.017983 0.000450 NO RMS Force 0.002374 0.000300 NO Maximum Displacement 0.048416 0.001800 NO RMS Displacement 0.013934 0.001200 NO Predicted change in Energy=-3.122250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.407717 -1.060439 0.359218 2 6 0 -2.465947 -1.398234 1.261057 3 6 0 -1.277022 -0.546766 1.449330 4 6 0 -2.058037 0.773687 -0.515634 5 6 0 -3.241909 0.133032 -0.473390 6 1 0 -4.306756 -1.653316 0.206275 7 1 0 -2.540329 -2.285321 1.885059 8 1 0 -1.889937 1.659334 -1.124303 9 1 0 -4.104399 0.464480 -1.047156 10 6 0 -0.907615 0.269723 0.262092 11 6 0 0.368044 0.475154 -0.117732 12 1 0 1.219259 0.097035 0.430413 13 6 0 -0.625577 -0.481399 2.601444 14 1 0 -0.884920 -1.072540 3.465098 15 1 0 0.216332 0.173630 2.766665 16 1 0 0.645499 1.036740 -0.997910 17 16 0 4.045617 1.906806 -1.616965 18 8 0 3.117760 2.398884 -0.683660 19 8 0 4.458790 2.160409 -2.934909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346978 0.000000 3 C 2.447869 1.474444 0.000000 4 C 2.439471 2.835536 2.492923 0.000000 5 C 1.464617 2.440328 2.831918 1.346765 0.000000 6 H 1.087735 2.136869 3.456721 3.386478 2.187895 7 H 2.140301 1.087122 2.192801 3.918350 3.450062 8 H 3.449877 3.920517 3.444724 1.087706 2.140353 9 H 2.188295 3.388522 3.905012 2.136756 1.087637 10 C 2.833597 2.491668 1.487498 1.477264 2.451234 11 C 4.103888 3.666353 2.491234 2.476553 3.643529 12 H 4.770086 4.062825 2.772020 3.477576 4.551942 13 C 3.619829 2.454421 1.325149 3.652856 4.083788 14 H 4.001391 2.731944 2.119788 4.542134 4.745575 15 H 4.522439 3.454306 2.117652 4.038107 4.739096 16 H 4.761147 4.551168 3.491786 2.758785 4.025388 17 S 8.262083 7.848997 6.614580 6.304877 7.586967 18 O 7.458978 7.026935 5.704438 5.427557 6.754531 19 O 9.116307 8.844323 7.710375 7.088365 8.334872 6 7 8 9 10 6 H 0.000000 7 H 2.517541 0.000000 8 H 4.311044 5.003955 0.000000 9 H 2.469230 4.313422 2.517433 0.000000 10 C 3.905810 3.439190 2.195009 3.459985 0.000000 11 C 5.146758 4.482190 2.741158 4.568008 1.346764 12 H 5.800932 4.682533 3.811171 5.537108 2.140501 13 C 4.545470 2.726465 4.479122 5.129247 2.473115 14 H 4.760902 2.589930 5.434684 5.752209 3.472957 15 H 5.509233 3.797742 4.667260 5.770489 2.746885 16 H 5.762924 5.431123 2.613817 4.784500 2.141981 17 S 9.260712 8.556446 5.961104 8.296249 5.544853 18 O 8.505042 7.781649 5.081155 7.485562 4.650958 19 O 10.062123 9.590843 6.620854 8.931293 6.526393 11 12 13 14 15 11 C 0.000000 12 H 1.080743 0.000000 13 C 3.048966 2.907126 0.000000 14 H 4.099018 3.873602 1.078241 0.000000 15 H 2.904080 2.543581 1.079431 1.803747 0.000000 16 H 1.080312 1.803428 4.108008 5.168141 3.886022 17 S 4.221595 3.931326 6.731905 7.682061 6.073181 18 O 3.403226 3.184960 5.753304 6.729370 5.027403 19 O 5.245071 5.106609 7.967505 8.942443 7.379274 16 17 18 19 16 H 0.000000 17 S 3.563852 0.000000 18 O 2.840117 1.405032 0.000000 19 O 4.422192 1.404280 2.631226 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 -4.070628 0.784691 -0.450213 2 6 0 -3.695848 -0.497284 -0.624653 3 6 0 -2.428028 -0.986040 -0.052170 4 6 0 -1.935928 1.376993 0.571187 5 6 0 -3.204487 1.717767 0.273853 6 1 0 -5.007234 1.175909 -0.841216 7 1 0 -4.299228 -1.217304 -1.171770 8 1 0 -1.257490 2.041170 1.101936 9 1 0 -3.628438 2.681066 0.548217 10 6 0 -1.397107 0.066218 0.154234 11 6 0 -0.087355 -0.133828 -0.087230 12 1 0 0.319048 -1.081566 -0.410702 13 6 0 -2.246823 -2.252090 0.294678 14 1 0 -2.987646 -3.021099 0.144974 15 1 0 -1.341498 -2.612708 0.758910 16 1 0 0.664278 0.633884 0.025649 17 16 0 4.133157 -0.157079 -0.180011 18 8 0 3.180592 -0.416849 0.819617 19 8 0 5.045023 0.848768 -0.538860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2705453 0.2655142 0.2456093 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 301.0556646127 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001588 0.000076 -0.000187 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107366489381E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178240 -0.000514531 -0.000377057 2 6 -0.002383131 -0.000674699 -0.001142120 3 6 -0.006704002 -0.000659107 -0.015513415 4 6 0.001680224 -0.001086290 -0.000457946 5 6 -0.000161314 -0.000076749 0.000025902 6 1 -0.000202064 0.000203212 0.000277185 7 1 -0.000670432 0.000410673 0.000767218 8 1 0.000131724 -0.000234346 -0.000223950 9 1 -0.000001003 0.000024206 0.000006183 10 6 0.007910853 0.002812876 -0.004577159 11 6 -0.009478901 -0.001008511 0.003195487 12 1 -0.000907697 0.000035435 -0.000234571 13 6 0.009773759 -0.000340154 0.014770314 14 1 0.000019952 -0.000127548 0.001584231 15 1 0.001113807 0.000538565 0.000933475 16 1 -0.000546860 0.000851490 0.001279818 17 16 0.000295353 0.000273623 0.000117441 18 8 -0.000041561 -0.000435858 -0.000434285 19 8 -0.000006947 0.000007714 0.000003249 ------------------------------------------------------------------- Cartesian Forces: Max 0.015513415 RMS 0.003781324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020396234 RMS 0.002656926 Search for a local minimum. Step number 31 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 31 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 ITU= 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01221546 RMS(Int)= 0.00000824 Iteration 2 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54542 0.00000 0.00000 0.00001 0.00001 2.54543 R2 2.76772 0.00011 0.00000 0.00026 0.00026 2.76799 R3 2.05552 0.00002 0.00000 0.00004 0.00004 2.05556 R4 2.78630 0.00277 0.00000 0.00679 0.00679 2.79309 R5 2.05436 0.00015 0.00000 0.00037 0.00037 2.05473 R6 2.81096 0.00123 0.00000 0.00301 0.00301 2.81397 R7 2.50417 0.02040 0.00000 0.05000 0.05000 2.55417 R8 2.54502 0.00031 0.00000 0.00076 0.00076 2.54578 R9 2.05547 -0.00005 0.00000 -0.00011 -0.00011 2.05536 R10 2.79162 -0.00137 0.00000 -0.00337 -0.00337 2.78826 R11 2.05534 0.00000 0.00000 0.00001 0.00001 2.05535 R12 2.54502 -0.01127 0.00000 -0.02763 -0.02763 2.51738 R13 2.04231 -0.00076 0.00000 -0.00186 -0.00186 2.04045 R14 2.04149 -0.00074 0.00000 -0.00182 -0.00182 2.03968 R15 6.01870 0.00015 0.00000 0.00036 0.00036 6.01906 R16 2.03758 0.00133 0.00000 0.00327 0.00327 2.04085 R17 2.03983 0.00134 0.00000 0.00328 0.00328 2.04311 R18 2.65513 0.00001 0.00000 0.00003 0.00003 2.65515 R19 2.65371 0.00000 0.00000 -0.00001 -0.00001 2.65370 A1 2.10112 0.00006 0.00000 0.00014 0.00014 2.10126 A2 2.13570 -0.00004 0.00000 -0.00009 -0.00009 2.13561 A3 2.04630 -0.00002 0.00000 -0.00005 -0.00005 2.04625 A4 2.09954 0.00018 0.00000 0.00044 0.00044 2.09998 A5 2.14254 -0.00025 0.00000 -0.00061 -0.00061 2.14194 A6 2.04104 0.00007 0.00000 0.00017 0.00017 2.04120 A7 1.99909 -0.00104 0.00000 -0.00256 -0.00256 1.99653 A8 2.13638 0.00063 0.00000 0.00154 0.00154 2.13792 A9 2.14690 0.00040 0.00000 0.00098 0.00098 2.14788 A10 2.14211 -0.00006 0.00000 -0.00015 -0.00015 2.14196 A11 2.10106 0.00023 0.00000 0.00057 0.00057 2.10163 A12 2.03983 -0.00017 0.00000 -0.00040 -0.00040 2.03943 A13 2.10016 0.00023 0.00000 0.00056 0.00056 2.10071 A14 2.04704 -0.00010 0.00000 -0.00024 -0.00024 2.04680 A15 2.13598 -0.00013 0.00000 -0.00031 -0.00031 2.13566 A16 1.99770 0.00099 0.00000 0.00242 0.00242 2.00012 A17 2.14606 -0.00019 0.00000 -0.00045 -0.00045 2.14561 A18 2.13782 -0.00079 0.00000 -0.00195 -0.00195 2.13587 A19 2.15271 -0.00023 0.00000 -0.00056 -0.00056 2.15215 A20 2.15597 -0.00030 0.00000 -0.00074 -0.00074 2.15523 A21 1.97450 0.00053 0.00000 0.00130 0.00130 1.97579 A22 1.61002 0.00041 0.00000 0.00101 0.00101 1.61103 A23 2.15449 0.00052 0.00000 0.00127 0.00127 2.15576 A24 2.14890 0.00054 0.00000 0.00132 0.00132 2.15022 A25 1.97979 -0.00106 0.00000 -0.00259 -0.00259 1.97720 A26 2.42564 -0.00003 0.00000 -0.00007 -0.00007 2.42558 A27 1.95290 0.00096 0.00000 0.00235 0.00235 1.95525 D1 0.03318 0.00014 0.00000 0.00036 0.00035 0.03353 D2 -3.12052 -0.00002 0.00000 -0.00004 -0.00004 -3.12056 D3 -3.12071 0.00015 0.00000 0.00037 0.00037 -3.12034 D4 0.00878 -0.00001 0.00000 -0.00002 -0.00002 0.00876 D5 0.19996 -0.00038 0.00000 -0.00094 -0.00094 0.19903 D6 -2.94696 -0.00018 0.00000 -0.00045 -0.00045 -2.94740 D7 -2.92995 -0.00039 0.00000 -0.00095 -0.00095 -2.93090 D8 0.20632 -0.00019 0.00000 -0.00046 -0.00046 0.20585 D9 -0.44810 0.00104 0.00000 0.00256 0.00256 -0.44554 D10 2.65131 0.00059 0.00000 0.00145 0.00145 2.65276 D11 2.70491 0.00120 0.00000 0.00294 0.00293 2.70785 D12 -0.47887 0.00075 0.00000 0.00183 0.00183 -0.47704 D13 0.62783 -0.00126 0.00000 -0.00309 -0.00309 0.62475 D14 -2.45414 -0.00136 0.00000 -0.00333 -0.00333 -2.45747 D15 -2.47128 -0.00081 0.00000 -0.00199 -0.00199 -2.47327 D16 0.72993 -0.00091 0.00000 -0.00223 -0.00223 0.72770 D17 0.04993 -0.00006 0.00000 -0.00016 -0.00016 0.04977 D18 -3.08781 0.00025 0.00000 0.00061 0.00061 -3.08720 D19 -3.13744 -0.00059 0.00000 -0.00144 -0.00144 -3.13888 D20 0.00801 -0.00028 0.00000 -0.00068 -0.00068 0.00734 D21 3.13533 0.00015 0.00000 0.00036 0.00036 3.13569 D22 -0.00066 -0.00006 0.00000 -0.00015 -0.00015 -0.00081 D23 0.01504 -0.00011 0.00000 -0.00028 -0.00027 0.01477 D24 -3.12095 -0.00032 0.00000 -0.00079 -0.00079 -3.12174 D25 -0.42970 0.00054 0.00000 0.00133 0.00133 -0.42836 D26 2.65260 0.00066 0.00000 0.00163 0.00163 2.65423 D27 2.73199 0.00030 0.00000 0.00073 0.00073 2.73272 D28 -0.46891 0.00042 0.00000 0.00103 0.00103 -0.46788 D29 -0.04356 0.00036 0.00000 0.00089 0.00089 -0.04268 D30 3.10204 0.00085 0.00000 0.00209 0.00209 3.10413 D31 -3.12082 0.00019 0.00000 0.00047 0.00047 -3.12034 D32 0.02479 0.00068 0.00000 0.00167 0.00167 0.02646 D33 -2.69238 -0.00048 0.00000 -0.00118 -0.00118 -2.69356 D34 0.44558 -0.00093 0.00000 -0.00228 -0.00228 0.44330 D35 -1.89020 -0.00054 0.00000 -0.00132 -0.00132 -1.89152 D36 2.18880 0.00000 0.00000 0.00001 0.00001 2.18881 Item Value Threshold Converged? Maximum Force 0.020396 0.000450 NO RMS Force 0.002657 0.000300 NO Maximum Displacement 0.040345 0.001800 NO RMS Displacement 0.012218 0.001200 NO Predicted change in Energy=-2.994368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.408412 -1.058278 0.352454 2 6 0 -2.468502 -1.397902 1.255554 3 6 0 -1.274703 -0.547465 1.445820 4 6 0 -2.053534 0.773318 -0.522051 5 6 0 -3.238788 0.134299 -0.480912 6 1 0 -4.308798 -1.649012 0.198975 7 1 0 -2.546457 -2.284678 1.879902 8 1 0 -1.883461 1.658251 -1.131103 9 1 0 -4.099889 0.467020 -1.056037 10 6 0 -0.906030 0.269812 0.256902 11 6 0 0.355679 0.474020 -0.118585 12 1 0 1.205946 0.096368 0.429419 13 6 0 -0.609434 -0.482219 2.620556 14 1 0 -0.868932 -1.073178 3.486447 15 1 0 0.235006 0.172076 2.787109 16 1 0 0.631858 1.036663 -0.997310 17 16 0 4.038139 1.905501 -1.615579 18 8 0 3.107707 2.396086 -0.684031 19 8 0 4.453743 2.160217 -2.932538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346984 0.000000 3 C 2.451345 1.478040 0.000000 4 C 2.440327 2.836595 2.494707 0.000000 5 C 1.464756 2.440552 2.834559 1.347168 0.000000 6 H 1.087757 2.136844 3.460312 3.387295 2.188005 7 H 2.140122 1.087318 2.196291 3.919654 3.450249 8 H 3.450500 3.921540 3.446201 1.087648 2.140581 9 H 2.188269 3.388630 3.907703 2.136944 1.087644 10 C 2.834585 2.493972 1.489090 1.475483 2.450406 11 C 4.091234 3.656275 2.479705 2.461031 3.628620 12 H 4.757250 4.051778 2.757029 3.462335 4.537157 13 C 3.648343 2.481499 1.351608 3.679371 4.112504 14 H 4.033745 2.764228 2.145969 4.569561 4.776416 15 H 4.551463 3.481300 2.143833 4.068102 4.769553 16 H 4.747044 4.540345 3.480419 2.739809 4.007846 17 S 8.252773 7.841699 6.604203 6.291750 7.574845 18 O 7.447600 7.017866 5.692651 5.412765 6.740544 19 O 9.108423 8.838428 7.701731 7.076624 8.324053 6 7 8 9 10 6 H 0.000000 7 H 2.517028 0.000000 8 H 4.311537 5.005238 0.000000 9 H 2.469066 4.313321 2.517384 0.000000 10 C 3.906925 3.442463 2.193101 3.458820 0.000000 11 C 5.134729 4.475126 2.727883 4.553126 1.332141 12 H 5.788942 4.674806 3.797255 5.522305 2.126097 13 C 4.572827 2.747632 4.503299 5.157680 2.498075 14 H 4.792883 2.619697 5.460014 5.783205 3.497851 15 H 5.537233 3.820367 4.695637 5.800697 2.777313 16 H 5.749263 5.423222 2.594437 4.766275 2.127488 17 S 9.251946 8.551777 5.946528 8.283104 5.534118 18 O 8.493942 7.775145 5.065179 7.470551 4.638586 19 O 10.054786 9.587465 6.607367 8.919238 6.517157 11 12 13 14 15 11 C 0.000000 12 H 1.079761 0.000000 13 C 3.057569 2.903695 0.000000 14 H 4.109714 3.875355 1.079972 0.000000 15 H 2.923831 2.550913 1.081167 1.805107 0.000000 16 H 1.079351 1.802578 4.115429 5.177632 3.902157 17 S 4.225002 3.933992 6.726513 7.680009 6.070605 18 O 3.404075 3.185148 5.746484 6.726243 5.024684 19 O 5.249355 5.109836 7.965870 8.943662 7.380028 16 17 18 19 16 H 0.000000 17 S 3.569297 0.000000 18 O 2.841831 1.405047 0.000000 19 O 4.428803 1.404275 2.631204 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 -4.066605 0.791610 -0.447588 2 6 0 -3.694778 -0.490769 -0.625388 3 6 0 -2.423699 -0.984976 -0.055546 4 6 0 -1.928024 1.378368 0.570932 5 6 0 -3.196847 1.721869 0.276050 6 1 0 -5.003487 1.185309 -0.835490 7 1 0 -4.301541 -1.208252 -1.172486 8 1 0 -1.247729 2.040684 1.101510 9 1 0 -3.618431 2.685548 0.552743 10 6 0 -1.392317 0.068701 0.152792 11 6 0 -0.096691 -0.128789 -0.085858 12 1 0 0.308865 -1.075295 -0.410717 13 6 0 -2.238619 -2.277401 0.294060 14 1 0 -2.980457 -3.047820 0.144154 15 1 0 -1.331737 -2.641512 0.756565 16 1 0 0.653857 0.638183 0.030034 17 16 0 4.127158 -0.156636 -0.180504 18 8 0 3.172745 -0.415895 0.817514 19 8 0 5.041205 0.848102 -0.536887 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2523649 0.2662946 0.2460365 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 300.9460169839 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000877 -0.000058 0.000054 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108409357175E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570336 -0.000152018 -0.000459093 2 6 0.001613655 0.001542723 0.000919983 3 6 0.006628066 -0.000331161 0.012874403 4 6 -0.001234011 -0.001021550 -0.000896550 5 6 0.000103111 0.000085464 0.000051390 6 1 -0.000158159 0.000190401 0.000270515 7 1 -0.000445883 0.000699290 0.000754798 8 1 0.000021870 -0.000145497 -0.000317725 9 1 0.000012374 -0.000003441 -0.000020748 10 6 -0.008341532 -0.001695067 0.004390875 11 6 0.007748247 0.001683879 -0.001589231 12 1 0.000655259 -0.000119956 -0.000020454 13 6 -0.006607455 -0.002039950 -0.013922809 14 1 -0.000422861 0.000588596 -0.001186435 15 1 -0.000968483 -0.000502536 -0.000800607 16 1 0.000583624 0.001374964 0.000263651 17 16 0.000281385 0.000272524 0.000138988 18 8 -0.000034555 -0.000435882 -0.000443765 19 8 -0.000004989 0.000009218 -0.000007185 ------------------------------------------------------------------- Cartesian Forces: Max 0.013922809 RMS 0.003316497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017859253 RMS 0.002325302 Search for a local minimum. Step number 32 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 32 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 ITU= -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01361661 RMS(Int)= 0.00001153 Iteration 2 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54543 -0.00010 0.00000 -0.00029 -0.00029 2.54514 R2 2.76799 -0.00020 0.00000 -0.00057 -0.00057 2.76742 R3 2.05556 -0.00001 0.00000 -0.00003 -0.00003 2.05553 R4 2.79309 -0.00252 0.00000 -0.00706 -0.00706 2.78603 R5 2.05473 -0.00010 0.00000 -0.00029 -0.00029 2.05444 R6 2.81397 -0.00116 0.00000 -0.00324 -0.00324 2.81073 R7 2.55417 -0.01786 0.00000 -0.05000 -0.05000 2.50417 R8 2.54578 -0.00037 0.00000 -0.00102 -0.00102 2.54475 R9 2.05536 0.00006 0.00000 0.00018 0.00018 2.05553 R10 2.78826 0.00108 0.00000 0.00303 0.00303 2.79129 R11 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R12 2.51738 0.00964 0.00000 0.02698 0.02698 2.54436 R13 2.04045 0.00063 0.00000 0.00177 0.00177 2.04223 R14 2.03968 0.00065 0.00000 0.00182 0.00182 2.04150 R15 6.01906 0.00014 0.00000 0.00040 0.00040 6.01946 R16 2.04085 -0.00117 0.00000 -0.00328 -0.00328 2.03757 R17 2.04311 -0.00118 0.00000 -0.00331 -0.00331 2.03980 R18 2.65515 0.00000 0.00000 -0.00001 -0.00001 2.65515 R19 2.65370 0.00001 0.00000 0.00002 0.00002 2.65372 A1 2.10126 0.00000 0.00000 0.00001 0.00001 2.10127 A2 2.13561 -0.00003 0.00000 -0.00008 -0.00008 2.13553 A3 2.04625 0.00003 0.00000 0.00007 0.00007 2.04632 A4 2.09998 0.00005 0.00000 0.00015 0.00015 2.10013 A5 2.14194 0.00007 0.00000 0.00021 0.00021 2.14214 A6 2.04120 -0.00013 0.00000 -0.00036 -0.00036 2.04084 A7 1.99653 0.00131 0.00000 0.00366 0.00366 2.00019 A8 2.13792 -0.00079 0.00000 -0.00221 -0.00221 2.13571 A9 2.14788 -0.00053 0.00000 -0.00148 -0.00148 2.14640 A10 2.14196 -0.00008 0.00000 -0.00021 -0.00021 2.14175 A11 2.10163 0.00000 0.00000 0.00001 0.00000 2.10163 A12 2.03943 0.00008 0.00000 0.00022 0.00022 2.03964 A13 2.10071 -0.00013 0.00000 -0.00038 -0.00038 2.10033 A14 2.04680 0.00008 0.00000 0.00022 0.00022 2.04702 A15 2.13566 0.00006 0.00000 0.00016 0.00016 2.13582 A16 2.00012 -0.00053 0.00000 -0.00149 -0.00149 1.99863 A17 2.14561 0.00006 0.00000 0.00018 0.00018 2.14578 A18 2.13587 0.00047 0.00000 0.00131 0.00131 2.13718 A19 2.15215 0.00026 0.00000 0.00072 0.00072 2.15287 A20 2.15523 0.00028 0.00000 0.00077 0.00077 2.15601 A21 1.97579 -0.00053 0.00000 -0.00150 -0.00150 1.97430 A22 1.61103 0.00039 0.00000 0.00110 0.00110 1.61213 A23 2.15576 -0.00047 0.00000 -0.00133 -0.00133 2.15443 A24 2.15022 -0.00043 0.00000 -0.00121 -0.00121 2.14900 A25 1.97720 0.00091 0.00000 0.00254 0.00254 1.97974 A26 2.42558 -0.00003 0.00000 -0.00008 -0.00008 2.42550 A27 1.95525 0.00094 0.00000 0.00264 0.00264 1.95789 D1 0.03353 -0.00032 0.00000 -0.00089 -0.00089 0.03264 D2 -3.12056 -0.00038 0.00000 -0.00107 -0.00107 -3.12163 D3 -3.12034 -0.00009 0.00000 -0.00025 -0.00025 -3.12059 D4 0.00876 -0.00015 0.00000 -0.00043 -0.00043 0.00833 D5 0.19903 -0.00048 0.00000 -0.00134 -0.00134 0.19769 D6 -2.94740 -0.00001 0.00000 -0.00004 -0.00004 -2.94744 D7 -2.93090 -0.00070 0.00000 -0.00195 -0.00195 -2.93285 D8 0.20585 -0.00023 0.00000 -0.00064 -0.00064 0.20521 D9 -0.44554 0.00080 0.00000 0.00223 0.00223 -0.44330 D10 2.65276 0.00055 0.00000 0.00154 0.00154 2.65430 D11 2.70785 0.00086 0.00000 0.00240 0.00240 2.71025 D12 -0.47704 0.00061 0.00000 0.00171 0.00171 -0.47533 D13 0.62475 -0.00117 0.00000 -0.00328 -0.00328 0.62147 D14 -2.45747 -0.00116 0.00000 -0.00325 -0.00325 -2.46073 D15 -2.47327 -0.00092 0.00000 -0.00256 -0.00256 -2.47583 D16 0.72770 -0.00091 0.00000 -0.00254 -0.00254 0.72516 D17 0.04977 -0.00016 0.00000 -0.00045 -0.00045 0.04932 D18 -3.08720 0.00010 0.00000 0.00029 0.00029 -3.08691 D19 -3.13888 -0.00039 0.00000 -0.00108 -0.00108 -3.13996 D20 0.00734 -0.00012 0.00000 -0.00034 -0.00034 0.00700 D21 3.13569 0.00055 0.00000 0.00153 0.00152 3.13722 D22 -0.00081 0.00005 0.00000 0.00015 0.00015 -0.00066 D23 0.01477 0.00024 0.00000 0.00068 0.00068 0.01544 D24 -3.12174 -0.00025 0.00000 -0.00070 -0.00070 -3.12243 D25 -0.42836 0.00092 0.00000 0.00258 0.00257 -0.42579 D26 2.65423 0.00090 0.00000 0.00251 0.00251 2.65674 D27 2.73272 0.00064 0.00000 0.00178 0.00178 2.73450 D28 -0.46788 0.00061 0.00000 0.00171 0.00171 -0.46617 D29 -0.04268 0.00023 0.00000 0.00063 0.00063 -0.04205 D30 3.10413 0.00068 0.00000 0.00190 0.00190 3.10603 D31 -3.12034 0.00027 0.00000 0.00075 0.00075 -3.11959 D32 0.02646 0.00072 0.00000 0.00203 0.00203 0.02849 D33 -2.69356 -0.00050 0.00000 -0.00140 -0.00140 -2.69497 D34 0.44330 -0.00091 0.00000 -0.00255 -0.00255 0.44075 D35 -1.89152 -0.00054 0.00000 -0.00150 -0.00150 -1.89302 D36 2.18881 0.00000 0.00000 0.00000 0.00000 2.18881 Item Value Threshold Converged? Maximum Force 0.017859 0.000450 NO RMS Force 0.002325 0.000300 NO Maximum Displacement 0.048386 0.001800 NO RMS Displacement 0.013616 0.001200 NO Predicted change in Energy=-3.054332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.411033 -1.059517 0.362518 2 6 0 -2.468900 -1.396621 1.264017 3 6 0 -1.277123 -0.548438 1.447917 4 6 0 -2.059377 0.769999 -0.518533 5 6 0 -3.243716 0.130639 -0.474239 6 1 0 -4.311969 -1.650483 0.213346 7 1 0 -2.545420 -2.281062 1.891578 8 1 0 -1.891188 1.654277 -1.129225 9 1 0 -4.106179 0.461902 -1.048165 10 6 0 -0.909118 0.268243 0.260528 11 6 0 0.366015 0.476138 -0.118486 12 1 0 1.217716 0.099032 0.429518 13 6 0 -0.622633 -0.484411 2.598379 14 1 0 -0.882008 -1.073908 3.463139 15 1 0 0.221157 0.168692 2.761505 16 1 0 0.642972 1.040878 -0.996807 17 16 0 4.052674 1.910377 -1.615420 18 8 0 3.119816 2.398291 -0.684903 19 8 0 4.469453 2.166868 -2.931675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346831 0.000000 3 C 2.448032 1.474302 0.000000 4 C 2.439334 2.835390 2.493416 0.000000 5 C 1.464455 2.440164 2.832546 1.346626 0.000000 6 H 1.087741 2.136647 3.456727 3.386525 2.187770 7 H 2.139972 1.087162 2.192577 3.918398 3.449784 8 H 3.449624 3.920375 3.445387 1.087741 2.140050 9 H 2.188144 3.388360 3.905736 2.136547 1.087644 10 C 2.834241 2.492325 1.487376 1.477089 2.451360 11 C 4.105568 3.668145 2.490638 2.475665 3.643637 12 H 4.772005 4.065034 2.771385 3.476828 4.552159 13 C 3.620082 2.453844 1.325149 3.654165 4.085259 14 H 4.001253 2.731026 2.119753 4.543116 4.746740 15 H 4.522879 3.453850 2.117695 4.039932 4.740973 16 H 4.763862 4.553732 3.491327 2.757683 4.025911 17 S 8.272813 7.858647 6.620918 6.313541 7.596518 18 O 7.463613 7.030889 5.706594 5.431672 6.758785 19 O 9.130351 8.856807 7.718604 7.099304 8.347346 6 7 8 9 10 6 H 0.000000 7 H 2.516901 0.000000 8 H 4.310931 5.004014 0.000000 9 H 2.468995 4.312993 2.516846 0.000000 10 C 3.906806 3.440459 2.194759 3.459969 0.000000 11 C 5.149385 4.485416 2.739447 4.567825 1.346416 12 H 5.803874 4.686540 3.809691 5.537064 2.140236 13 C 4.545252 2.724818 4.480876 5.131071 2.472672 14 H 4.760066 2.587269 5.436106 5.753769 3.472581 15 H 5.509242 3.796315 4.669769 5.772815 2.746327 16 H 5.767091 5.435429 2.610701 4.784589 2.141691 17 S 9.273154 8.567499 5.969210 8.305826 5.552943 18 O 8.510632 7.786494 5.085385 7.489764 4.654380 19 O 10.078527 9.605013 6.630937 8.944047 6.536357 11 12 13 14 15 11 C 0.000000 12 H 1.080699 0.000000 13 C 3.046544 2.903661 0.000000 14 H 4.097346 3.871368 1.078236 0.000000 15 H 2.899975 2.536956 1.079414 1.803696 0.000000 16 H 1.080316 1.803276 4.105316 5.166140 3.881178 17 S 4.229576 3.936970 6.734211 7.684322 6.072188 18 O 3.405719 3.185359 5.752898 6.728820 5.025044 19 O 5.254598 5.113448 7.971205 8.946195 7.379229 16 17 18 19 16 H 0.000000 17 S 3.572783 0.000000 18 O 2.841586 1.405043 0.000000 19 O 4.433229 1.404286 2.631171 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 -4.076530 0.781112 -0.447386 2 6 0 -3.700296 -0.500553 -0.619828 3 6 0 -2.429165 -0.986083 -0.052332 4 6 0 -1.939672 1.379427 0.565632 5 6 0 -3.209200 1.717762 0.270286 6 1 0 -5.015788 1.169304 -0.835051 7 1 0 -4.305526 -1.223118 -1.161602 8 1 0 -1.261200 2.046102 1.093270 9 1 0 -3.633673 2.681230 0.543271 10 6 0 -1.399949 0.067924 0.152776 11 6 0 -0.089994 -0.131443 -0.086198 12 1 0 0.317753 -1.079195 -0.407788 13 6 0 -2.244305 -2.251845 0.293638 14 1 0 -2.984502 -3.022056 0.147091 15 1 0 -1.336935 -2.610792 0.755124 16 1 0 0.661233 0.636317 0.029072 17 16 0 4.138481 -0.157527 -0.179103 18 8 0 3.181554 -0.412967 0.817485 19 8 0 5.053148 0.846071 -0.537143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2751416 0.2649395 0.2450811 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 301.0034689846 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001550 0.000075 -0.000173 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108139052971E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042048 -0.000525778 -0.000482011 2 6 -0.002283417 -0.000796986 -0.001032249 3 6 -0.006896943 -0.000555217 -0.015459048 4 6 0.001700033 -0.000864679 -0.000397104 5 6 -0.000334435 -0.000050022 0.000079601 6 1 -0.000210696 0.000193473 0.000261529 7 1 -0.000648265 0.000384532 0.000752136 8 1 0.000150605 -0.000251109 -0.000272089 9 1 0.000001225 -0.000011530 -0.000047330 10 6 0.007586017 0.002605333 -0.004555976 11 6 -0.008983855 -0.000795789 0.003117269 12 1 -0.000858838 0.000017119 -0.000231832 13 6 0.009809691 -0.000296034 0.014880474 14 1 0.000068081 -0.000176106 0.001574301 15 1 0.001141363 0.000519731 0.000930873 16 1 -0.000516279 0.000762774 0.001191604 17 16 0.000286302 0.000273294 0.000115162 18 8 -0.000047338 -0.000438830 -0.000429306 19 8 -0.000005300 0.000005823 0.000003995 ------------------------------------------------------------------- Cartesian Forces: Max 0.015459048 RMS 0.003751274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020538439 RMS 0.002638879 Search for a local minimum. Step number 33 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 33 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 ITU= 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01206076 RMS(Int)= 0.00000805 Iteration 2 RMS(Cart)= 0.00001043 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54514 0.00020 0.00000 0.00049 0.00049 2.54564 R2 2.76742 0.00016 0.00000 0.00040 0.00040 2.76782 R3 2.05553 0.00003 0.00000 0.00008 0.00008 2.05561 R4 2.78603 0.00286 0.00000 0.00696 0.00696 2.79298 R5 2.05444 0.00017 0.00000 0.00041 0.00041 2.05485 R6 2.81073 0.00137 0.00000 0.00333 0.00333 2.81406 R7 2.50417 0.02054 0.00000 0.05000 0.05000 2.55417 R8 2.54475 0.00049 0.00000 0.00120 0.00120 2.54596 R9 2.05553 -0.00003 0.00000 -0.00007 -0.00007 2.05546 R10 2.79129 -0.00124 0.00000 -0.00301 -0.00301 2.78828 R11 2.05535 0.00002 0.00000 0.00005 0.00005 2.05540 R12 2.54436 -0.01068 0.00000 -0.02599 -0.02599 2.51837 R13 2.04223 -0.00072 0.00000 -0.00175 -0.00175 2.04048 R14 2.04150 -0.00070 0.00000 -0.00171 -0.00171 2.03979 R15 6.01946 0.00013 0.00000 0.00032 0.00032 6.01978 R16 2.03757 0.00134 0.00000 0.00327 0.00327 2.04084 R17 2.03980 0.00135 0.00000 0.00328 0.00328 2.04308 R18 2.65515 0.00001 0.00000 0.00003 0.00003 2.65517 R19 2.65372 0.00000 0.00000 -0.00001 -0.00001 2.65371 A1 2.10127 0.00005 0.00000 0.00012 0.00012 2.10139 A2 2.13553 -0.00002 0.00000 -0.00006 -0.00006 2.13548 A3 2.04632 -0.00002 0.00000 -0.00006 -0.00006 2.04627 A4 2.10013 0.00018 0.00000 0.00044 0.00044 2.10058 A5 2.14214 -0.00025 0.00000 -0.00060 -0.00060 2.14155 A6 2.04084 0.00006 0.00000 0.00015 0.00015 2.04099 A7 2.00019 -0.00105 0.00000 -0.00256 -0.00257 1.99762 A8 2.13571 0.00063 0.00000 0.00152 0.00152 2.13723 A9 2.14640 0.00041 0.00000 0.00100 0.00100 2.14741 A10 2.14175 -0.00006 0.00000 -0.00015 -0.00015 2.14160 A11 2.10163 0.00023 0.00000 0.00057 0.00057 2.10220 A12 2.03964 -0.00017 0.00000 -0.00041 -0.00041 2.03923 A13 2.10033 0.00022 0.00000 0.00053 0.00053 2.10086 A14 2.04702 -0.00010 0.00000 -0.00024 -0.00024 2.04678 A15 2.13582 -0.00012 0.00000 -0.00029 -0.00029 2.13554 A16 1.99863 0.00096 0.00000 0.00234 0.00234 2.00097 A17 2.14578 -0.00017 0.00000 -0.00041 -0.00042 2.14537 A18 2.13718 -0.00078 0.00000 -0.00191 -0.00191 2.13527 A19 2.15287 -0.00021 0.00000 -0.00051 -0.00051 2.15235 A20 2.15601 -0.00028 0.00000 -0.00069 -0.00069 2.15532 A21 1.97430 0.00049 0.00000 0.00120 0.00120 1.97549 A22 1.61213 0.00037 0.00000 0.00091 0.00091 1.61304 A23 2.15443 0.00052 0.00000 0.00128 0.00128 2.15571 A24 2.14900 0.00054 0.00000 0.00132 0.00132 2.15032 A25 1.97974 -0.00107 0.00000 -0.00260 -0.00260 1.97714 A26 2.42550 -0.00002 0.00000 -0.00005 -0.00005 2.42545 A27 1.95789 0.00094 0.00000 0.00229 0.00229 1.96019 D1 0.03264 0.00014 0.00000 0.00034 0.00034 0.03298 D2 -3.12163 -0.00001 0.00000 -0.00002 -0.00002 -3.12165 D3 -3.12059 0.00014 0.00000 0.00035 0.00034 -3.12025 D4 0.00833 -0.00001 0.00000 -0.00002 -0.00002 0.00830 D5 0.19769 -0.00035 0.00000 -0.00086 -0.00086 0.19682 D6 -2.94744 -0.00021 0.00000 -0.00051 -0.00051 -2.94795 D7 -2.93285 -0.00035 0.00000 -0.00086 -0.00086 -2.93371 D8 0.20521 -0.00021 0.00000 -0.00051 -0.00052 0.20469 D9 -0.44330 0.00099 0.00000 0.00242 0.00241 -0.44089 D10 2.65430 0.00061 0.00000 0.00148 0.00148 2.65578 D11 2.71025 0.00114 0.00000 0.00277 0.00276 2.71301 D12 -0.47533 0.00075 0.00000 0.00183 0.00182 -0.47351 D13 0.62147 -0.00119 0.00000 -0.00291 -0.00291 0.61856 D14 -2.46073 -0.00130 0.00000 -0.00317 -0.00317 -2.46389 D15 -2.47583 -0.00081 0.00000 -0.00197 -0.00197 -2.47781 D16 0.72516 -0.00092 0.00000 -0.00224 -0.00224 0.72292 D17 0.04932 -0.00004 0.00000 -0.00010 -0.00010 0.04922 D18 -3.08691 0.00019 0.00000 0.00046 0.00046 -3.08644 D19 -3.13996 -0.00050 0.00000 -0.00121 -0.00121 -3.14116 D20 0.00700 -0.00026 0.00000 -0.00064 -0.00064 0.00636 D21 3.13722 0.00009 0.00000 0.00021 0.00022 3.13743 D22 -0.00066 -0.00006 0.00000 -0.00015 -0.00015 -0.00081 D23 0.01544 -0.00012 0.00000 -0.00028 -0.00028 0.01516 D24 -3.12243 -0.00026 0.00000 -0.00064 -0.00065 -3.12308 D25 -0.42579 0.00050 0.00000 0.00123 0.00123 -0.42456 D26 2.65674 0.00063 0.00000 0.00154 0.00154 2.65828 D27 2.73450 0.00031 0.00000 0.00076 0.00076 2.73526 D28 -0.46617 0.00044 0.00000 0.00107 0.00107 -0.46509 D29 -0.04205 0.00036 0.00000 0.00087 0.00087 -0.04117 D30 3.10603 0.00077 0.00000 0.00188 0.00188 3.10790 D31 -3.11959 0.00018 0.00000 0.00045 0.00045 -3.11914 D32 0.02849 0.00059 0.00000 0.00145 0.00145 0.02994 D33 -2.69497 -0.00052 0.00000 -0.00126 -0.00126 -2.69623 D34 0.44075 -0.00089 0.00000 -0.00217 -0.00217 0.43858 D35 -1.89302 -0.00053 0.00000 -0.00129 -0.00129 -1.89431 D36 2.18881 0.00000 0.00000 0.00001 0.00001 2.18882 Item Value Threshold Converged? Maximum Force 0.020538 0.000450 NO RMS Force 0.002639 0.000300 NO Maximum Displacement 0.040732 0.001800 NO RMS Displacement 0.012063 0.001200 NO Predicted change in Energy=-2.924831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.412091 -1.057509 0.355676 2 6 0 -2.471656 -1.396461 1.258644 3 6 0 -1.275047 -0.549145 1.444693 4 6 0 -2.055135 0.769807 -0.524836 5 6 0 -3.241027 0.131906 -0.481748 6 1 0 -4.314305 -1.646431 0.205818 7 1 0 -2.551658 -2.280668 1.886471 8 1 0 -1.884959 1.653390 -1.135920 9 1 0 -4.102094 0.464363 -1.057129 10 6 0 -0.907640 0.268428 0.255526 11 6 0 0.354377 0.475210 -0.119362 12 1 0 1.205191 0.098570 0.428517 13 6 0 -0.606766 -0.485327 2.617797 14 1 0 -0.866244 -1.074806 3.484693 15 1 0 0.239550 0.167021 2.782347 16 1 0 0.630140 1.040880 -0.996346 17 16 0 4.045590 1.909237 -1.614445 18 8 0 3.110280 2.395727 -0.685623 19 8 0 4.464630 2.166706 -2.929784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347093 0.000000 3 C 2.451806 1.477983 0.000000 4 C 2.440434 2.836725 2.495440 0.000000 5 C 1.464667 2.440656 2.835504 1.347262 0.000000 6 H 1.087784 2.136885 3.460626 3.387611 2.187957 7 H 2.140047 1.087377 2.196150 3.919992 3.450247 8 H 3.450502 3.921701 3.447132 1.087705 2.140508 9 H 2.188199 3.388775 3.908773 2.136977 1.087670 10 C 2.835562 2.494844 1.489138 1.475497 2.450899 11 C 4.094041 3.659032 2.480039 2.461086 3.629891 12 H 4.760370 4.055051 2.757486 3.462538 4.538562 13 C 3.648895 2.480984 1.351608 3.680934 4.114302 14 H 4.033905 2.763351 2.145936 4.570819 4.777908 15 H 4.552218 3.480917 2.143878 4.070183 4.771788 16 H 4.750877 4.543870 3.480889 2.739800 4.009611 17 S 8.264379 7.852183 6.611440 6.301142 7.585294 18 O 7.453219 7.022740 5.695754 5.417654 6.745780 19 O 9.123187 8.851619 7.710758 7.088190 8.337292 6 7 8 9 10 6 H 0.000000 7 H 2.516699 0.000000 8 H 4.311705 5.005612 0.000000 9 H 2.468910 4.313216 2.517077 0.000000 10 C 3.908262 3.443932 2.193033 3.459189 0.000000 11 C 5.138452 4.479204 2.726926 4.554081 1.332662 12 H 5.793052 4.679777 3.796572 5.523425 2.126696 13 C 4.572925 2.746032 4.505361 5.159874 2.497797 14 H 4.792379 2.617066 5.461768 5.785146 3.497644 15 H 5.537571 3.818981 4.698473 5.803434 2.776896 16 H 5.754509 5.428366 2.592369 4.767610 2.128059 17 S 9.265202 8.563608 5.955322 8.293552 5.542881 18 O 8.500480 7.780866 5.070133 7.475729 4.642720 19 O 10.071828 9.602278 6.618061 8.932725 6.527707 11 12 13 14 15 11 C 0.000000 12 H 1.079775 0.000000 13 C 3.055889 2.901218 0.000000 14 H 4.108732 3.873999 1.079966 0.000000 15 H 2.920287 2.545125 1.081149 1.805050 0.000000 16 H 1.079412 1.802461 4.113547 5.176389 3.898039 17 S 4.232819 3.939552 6.729800 7.683218 6.070670 18 O 3.406470 3.185530 5.747128 6.726729 5.023449 19 O 5.258690 5.116573 7.970444 8.948248 7.380954 16 17 18 19 16 H 0.000000 17 S 3.577902 0.000000 18 O 2.843106 1.405057 0.000000 19 O 4.439480 1.404280 2.631154 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 -4.072922 0.788280 -0.444941 2 6 0 -3.699609 -0.494061 -0.620723 3 6 0 -2.425276 -0.985148 -0.055621 4 6 0 -1.932047 1.380865 0.565610 5 6 0 -3.202002 1.722083 0.272527 6 1 0 -5.012359 1.179051 -0.829690 7 1 0 -4.308150 -1.214069 -1.162624 8 1 0 -1.251694 2.045666 1.093115 9 1 0 -3.624078 2.686002 0.547733 10 6 0 -1.395386 0.070299 0.151482 11 6 0 -0.098723 -0.126721 -0.084814 12 1 0 0.308207 -1.073293 -0.407804 13 6 0 -2.236631 -2.277307 0.293064 14 1 0 -2.977838 -3.048888 0.146094 15 1 0 -1.327768 -2.639853 0.752859 16 1 0 0.651505 0.640307 0.033317 17 16 0 4.132925 -0.157038 -0.179607 18 8 0 3.174230 -0.412041 0.815412 19 8 0 5.049639 0.845533 -0.535262 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2563944 0.2656571 0.2454530 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 300.8703772079 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000884 -0.000057 0.000056 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109211029325E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000672107 -0.000169999 -0.000400410 2 6 0.001565660 0.001539892 0.000810113 3 6 0.006519928 -0.000208100 0.012730115 4 6 -0.001270283 -0.000998935 -0.000750787 5 6 0.000191695 0.000169310 0.000149829 6 1 -0.000139747 0.000190714 0.000266730 7 1 -0.000427828 0.000694684 0.000719090 8 1 0.000034289 -0.000188283 -0.000345114 9 1 0.000040729 -0.000037464 -0.000058040 10 6 -0.007791064 -0.001785213 0.004118880 11 6 0.007200790 0.001748925 -0.001352743 12 1 0.000608324 -0.000124588 -0.000024037 13 6 -0.006644109 -0.001964359 -0.013797804 14 1 -0.000385661 0.000544984 -0.001194092 15 1 -0.000949966 -0.000513603 -0.000800195 16 1 0.000546144 0.001261365 0.000237224 17 16 0.000273227 0.000271919 0.000136093 18 8 -0.000040671 -0.000438753 -0.000438775 19 8 -0.000003564 0.000007502 -0.000006077 ------------------------------------------------------------------- Cartesian Forces: Max 0.013797804 RMS 0.003239023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017743180 RMS 0.002278354 Search for a local minimum. Step number 34 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 34 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 ITU= -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01330700 RMS(Int)= 0.00001124 Iteration 2 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54564 -0.00026 0.00000 -0.00073 -0.00073 2.54490 R2 2.76782 -0.00024 0.00000 -0.00069 -0.00069 2.76713 R3 2.05561 -0.00002 0.00000 -0.00007 -0.00007 2.05555 R4 2.79298 -0.00256 0.00000 -0.00721 -0.00720 2.78578 R5 2.05485 -0.00012 0.00000 -0.00033 -0.00033 2.05451 R6 2.81406 -0.00126 0.00000 -0.00356 -0.00356 2.81050 R7 2.55417 -0.01774 0.00000 -0.05000 -0.05000 2.50417 R8 2.54596 -0.00051 0.00000 -0.00143 -0.00143 2.54453 R9 2.05546 0.00005 0.00000 0.00013 0.00013 2.05559 R10 2.78828 0.00095 0.00000 0.00269 0.00269 2.79097 R11 2.05540 -0.00001 0.00000 -0.00004 -0.00004 2.05536 R12 2.51837 0.00896 0.00000 0.02525 0.02525 2.54361 R13 2.04048 0.00059 0.00000 0.00166 0.00166 2.04214 R14 2.03979 0.00061 0.00000 0.00171 0.00171 2.04151 R15 6.01978 0.00013 0.00000 0.00037 0.00037 6.02015 R16 2.04084 -0.00116 0.00000 -0.00328 -0.00328 2.03756 R17 2.04308 -0.00118 0.00000 -0.00331 -0.00331 2.03976 R18 2.65517 0.00000 0.00000 -0.00001 -0.00001 2.65516 R19 2.65371 0.00001 0.00000 0.00002 0.00002 2.65372 A1 2.10139 0.00001 0.00000 0.00002 0.00002 2.10141 A2 2.13548 -0.00003 0.00000 -0.00009 -0.00009 2.13538 A3 2.04627 0.00003 0.00000 0.00008 0.00008 2.04634 A4 2.10058 0.00004 0.00000 0.00011 0.00011 2.10069 A5 2.14155 0.00008 0.00000 0.00022 0.00022 2.14177 A6 2.04099 -0.00012 0.00000 -0.00034 -0.00034 2.04066 A7 1.99762 0.00127 0.00000 0.00359 0.00359 2.00121 A8 2.13723 -0.00076 0.00000 -0.00216 -0.00216 2.13508 A9 2.14741 -0.00052 0.00000 -0.00145 -0.00145 2.14595 A10 2.14160 -0.00007 0.00000 -0.00019 -0.00019 2.14141 A11 2.10220 -0.00001 0.00000 -0.00004 -0.00004 2.10216 A12 2.03923 0.00008 0.00000 0.00024 0.00024 2.03947 A13 2.10086 -0.00013 0.00000 -0.00037 -0.00037 2.10049 A14 2.04678 0.00008 0.00000 0.00023 0.00023 2.04701 A15 2.13554 0.00005 0.00000 0.00014 0.00014 2.13568 A16 2.00097 -0.00052 0.00000 -0.00145 -0.00146 1.99951 A17 2.14537 0.00006 0.00000 0.00016 0.00016 2.14552 A18 2.13527 0.00046 0.00000 0.00130 0.00130 2.13657 A19 2.15235 0.00024 0.00000 0.00068 0.00068 2.15303 A20 2.15532 0.00026 0.00000 0.00074 0.00074 2.15606 A21 1.97549 -0.00050 0.00000 -0.00142 -0.00142 1.97407 A22 1.61304 0.00036 0.00000 0.00100 0.00100 1.61404 A23 2.15571 -0.00047 0.00000 -0.00132 -0.00132 2.15439 A24 2.15032 -0.00043 0.00000 -0.00121 -0.00121 2.14911 A25 1.97714 0.00090 0.00000 0.00253 0.00253 1.97967 A26 2.42545 -0.00002 0.00000 -0.00006 -0.00006 2.42539 A27 1.96019 0.00093 0.00000 0.00261 0.00261 1.96280 D1 0.03298 -0.00031 0.00000 -0.00088 -0.00087 0.03210 D2 -3.12165 -0.00036 0.00000 -0.00103 -0.00102 -3.12268 D3 -3.12025 -0.00010 0.00000 -0.00027 -0.00027 -3.12052 D4 0.00830 -0.00015 0.00000 -0.00042 -0.00042 0.00788 D5 0.19682 -0.00045 0.00000 -0.00128 -0.00128 0.19555 D6 -2.94795 -0.00005 0.00000 -0.00013 -0.00013 -2.94808 D7 -2.93371 -0.00066 0.00000 -0.00185 -0.00185 -2.93556 D8 0.20469 -0.00025 0.00000 -0.00070 -0.00070 0.20399 D9 -0.44089 0.00076 0.00000 0.00215 0.00215 -0.43874 D10 2.65578 0.00057 0.00000 0.00160 0.00160 2.65738 D11 2.71301 0.00081 0.00000 0.00229 0.00229 2.71530 D12 -0.47351 0.00062 0.00000 0.00174 0.00174 -0.47177 D13 0.61856 -0.00111 0.00000 -0.00313 -0.00313 0.61543 D14 -2.46389 -0.00111 0.00000 -0.00314 -0.00314 -2.46703 D15 -2.47781 -0.00091 0.00000 -0.00256 -0.00256 -2.48037 D16 0.72292 -0.00091 0.00000 -0.00257 -0.00257 0.72036 D17 0.04922 -0.00014 0.00000 -0.00040 -0.00040 0.04882 D18 -3.08644 0.00006 0.00000 0.00016 0.00016 -3.08629 D19 -3.14116 -0.00031 0.00000 -0.00087 -0.00087 3.14115 D20 0.00636 -0.00011 0.00000 -0.00031 -0.00031 0.00605 D21 3.13743 0.00048 0.00000 0.00136 0.00136 3.13879 D22 -0.00081 0.00005 0.00000 0.00015 0.00015 -0.00066 D23 0.01516 0.00023 0.00000 0.00065 0.00064 0.01581 D24 -3.12308 -0.00020 0.00000 -0.00056 -0.00056 -3.12364 D25 -0.42456 0.00088 0.00000 0.00248 0.00248 -0.42208 D26 2.65828 0.00087 0.00000 0.00244 0.00244 2.66072 D27 2.73526 0.00064 0.00000 0.00181 0.00181 2.73707 D28 -0.46509 0.00063 0.00000 0.00177 0.00177 -0.46332 D29 -0.04117 0.00022 0.00000 0.00063 0.00063 -0.04054 D30 3.10790 0.00060 0.00000 0.00170 0.00170 3.10961 D31 -3.11914 0.00026 0.00000 0.00072 0.00072 -3.11842 D32 0.02994 0.00064 0.00000 0.00179 0.00179 0.03173 D33 -2.69623 -0.00053 0.00000 -0.00150 -0.00150 -2.69773 D34 0.43858 -0.00088 0.00000 -0.00247 -0.00247 0.43611 D35 -1.89431 -0.00053 0.00000 -0.00149 -0.00149 -1.89580 D36 2.18882 0.00000 0.00000 0.00000 0.00000 2.18882 Item Value Threshold Converged? Maximum Force 0.017743 0.000450 NO RMS Force 0.002278 0.000300 NO Maximum Displacement 0.048428 0.001800 NO RMS Displacement 0.013307 0.001200 NO Predicted change in Energy=-2.991455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.414132 -1.058618 0.365557 2 6 0 -2.471713 -1.395028 1.266826 3 6 0 -1.277296 -0.549927 1.446686 4 6 0 -2.060608 0.766577 -0.521227 5 6 0 -3.245379 0.128400 -0.475094 6 1 0 -4.316807 -1.647808 0.219853 7 1 0 -2.550253 -2.276952 1.897736 8 1 0 -1.892262 1.649457 -1.133954 9 1 0 -4.107727 0.459349 -1.049388 10 6 0 -0.910562 0.266951 0.259191 11 6 0 0.364029 0.477278 -0.118905 12 1 0 1.216173 0.101175 0.429010 13 6 0 -0.619881 -0.487348 2.595559 14 1 0 -0.879156 -1.075509 3.461252 15 1 0 0.225779 0.163792 2.756720 16 1 0 0.640556 1.044863 -0.995527 17 16 0 4.059288 1.913744 -1.614128 18 8 0 3.121615 2.397703 -0.686375 19 8 0 4.479473 2.172799 -2.928800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346705 0.000000 3 C 2.448198 1.474170 0.000000 4 C 2.439211 2.835257 2.493881 0.000000 5 C 1.464303 2.440017 2.833146 1.346506 0.000000 6 H 1.087748 2.136451 3.456746 3.386575 2.187653 7 H 2.139673 1.087201 2.192370 3.918445 3.449529 8 H 3.449390 3.920255 3.446037 1.087774 2.139774 9 H 2.188004 3.388230 3.906451 2.136361 1.087651 10 C 2.834838 2.492929 1.487254 1.476918 2.451477 11 C 4.107089 3.669770 2.490014 2.474757 3.643681 12 H 4.773769 4.067070 2.770737 3.476062 4.552317 13 C 3.620373 2.453303 1.325149 3.655458 4.086722 14 H 4.001215 2.730171 2.119724 4.544144 4.747971 15 H 4.523373 3.453428 2.117739 4.041763 4.742870 16 H 4.766307 4.556044 3.490833 2.756573 4.026319 17 S 8.282879 7.867772 6.627019 6.321673 7.605459 18 O 7.467845 7.034566 5.708668 5.435373 6.762617 19 O 9.143514 8.868577 7.726480 7.109609 8.359042 6 7 8 9 10 6 H 0.000000 7 H 2.516312 0.000000 8 H 4.310820 5.004077 0.000000 9 H 2.468764 4.312611 2.516306 0.000000 10 C 3.907730 3.441636 2.194519 3.459951 0.000000 11 C 5.151793 4.488393 2.737732 4.567573 1.346023 12 H 5.806596 4.690268 3.808202 5.536954 2.139935 13 C 4.545097 2.723229 4.482650 5.132927 2.472261 14 H 4.759374 2.584688 5.437623 5.755461 3.472229 15 H 5.509326 3.794923 4.672327 5.775213 2.745826 16 H 5.770882 5.439366 2.607654 4.784551 2.141363 17 S 9.284778 8.577946 5.976735 8.314706 5.560635 18 O 8.515722 7.791029 5.089121 7.493489 4.657537 19 O 10.093839 9.618357 6.640359 8.955898 6.545840 11 12 13 14 15 11 C 0.000000 12 H 1.080654 0.000000 13 C 3.044158 2.900238 0.000000 14 H 4.095629 3.869040 1.078231 0.000000 15 H 2.895964 2.530421 1.079397 1.803639 0.000000 16 H 1.080318 1.803106 4.102715 5.164144 3.876556 17 S 4.237224 3.942477 6.736566 7.686569 6.071444 18 O 3.407981 3.185724 5.752686 6.728460 5.023059 19 O 5.263761 5.120122 7.974856 8.949814 7.379374 16 17 18 19 16 H 0.000000 17 S 3.581249 0.000000 18 O 2.842781 1.405052 0.000000 19 O 4.443767 1.404289 2.631127 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 -4.081992 0.777890 -0.444783 2 6 0 -3.704489 -0.503531 -0.615271 3 6 0 -2.430334 -0.986124 -0.052413 4 6 0 -1.943130 1.381680 0.560430 5 6 0 -3.213526 1.717833 0.266876 6 1 0 -5.023658 1.163316 -0.829373 7 1 0 -4.311467 -1.228445 -1.152005 8 1 0 -1.264551 2.050722 1.084992 9 1 0 -3.638364 2.681578 0.538340 10 6 0 -1.402658 0.069442 0.151521 11 6 0 -0.092569 -0.129402 -0.084919 12 1 0 0.316409 -1.077191 -0.404681 13 6 0 -2.242086 -2.251669 0.292520 14 1 0 -2.981638 -3.022999 0.148665 15 1 0 -1.332782 -2.609172 0.751274 16 1 0 0.658306 0.638380 0.032485 17 16 0 4.143531 -0.157960 -0.178233 18 8 0 3.182410 -0.409160 0.815406 19 8 0 5.060835 0.843466 -0.535623 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2794089 0.2643994 0.2445839 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 300.9548490899 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001516 0.000073 -0.000161 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108860523103E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078155 -0.000534870 -0.000568724 2 6 -0.002201173 -0.000904268 -0.000936017 3 6 -0.007079258 -0.000469463 -0.015403050 4 6 0.001700439 -0.000669300 -0.000353276 5 6 -0.000483372 -0.000027310 0.000120286 6 1 -0.000217864 0.000184907 0.000247757 7 1 -0.000628023 0.000360444 0.000737124 8 1 0.000165276 -0.000263376 -0.000312067 9 1 0.000002321 -0.000041387 -0.000091564 10 6 0.007203885 0.002413613 -0.004503648 11 6 -0.008440042 -0.000597748 0.003009791 12 1 -0.000806780 0.000001732 -0.000225099 13 6 0.009856313 -0.000269538 0.014979918 14 1 0.000106842 -0.000215820 0.001567385 15 1 0.001162289 0.000507629 0.000930483 16 1 -0.000483915 0.000689387 0.001107699 17 16 0.000278378 0.000272265 0.000113457 18 8 -0.000053115 -0.000441355 -0.000424939 19 8 -0.000004047 0.000004460 0.000004484 ------------------------------------------------------------------- Cartesian Forces: Max 0.015403050 RMS 0.003718883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020673287 RMS 0.002619806 Search for a local minimum. Step number 35 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 35 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01190470 RMS(Int)= 0.00000788 Iteration 2 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54490 0.00038 0.00000 0.00091 0.00091 2.54581 R2 2.76713 0.00022 0.00000 0.00052 0.00052 2.76766 R3 2.05555 0.00005 0.00000 0.00011 0.00011 2.05566 R4 2.78578 0.00294 0.00000 0.00710 0.00710 2.79288 R5 2.05451 0.00018 0.00000 0.00044 0.00044 2.05495 R6 2.81050 0.00151 0.00000 0.00365 0.00365 2.81416 R7 2.50417 0.02067 0.00000 0.05000 0.05000 2.55417 R8 2.54453 0.00065 0.00000 0.00158 0.00158 2.54611 R9 2.05559 -0.00001 0.00000 -0.00003 -0.00003 2.05556 R10 2.79097 -0.00110 0.00000 -0.00265 -0.00265 2.78832 R11 2.05536 0.00003 0.00000 0.00008 0.00008 2.05544 R12 2.54361 -0.01002 0.00000 -0.02424 -0.02424 2.51937 R13 2.04214 -0.00067 0.00000 -0.00163 -0.00163 2.04051 R14 2.04151 -0.00066 0.00000 -0.00160 -0.00160 2.03991 R15 6.02015 0.00012 0.00000 0.00029 0.00029 6.02044 R16 2.03756 0.00135 0.00000 0.00327 0.00327 2.04083 R17 2.03976 0.00136 0.00000 0.00328 0.00328 2.04304 R18 2.65516 0.00001 0.00000 0.00002 0.00002 2.65519 R19 2.65372 0.00000 0.00000 -0.00001 -0.00001 2.65371 A1 2.10141 0.00004 0.00000 0.00011 0.00011 2.10151 A2 2.13538 -0.00002 0.00000 -0.00004 -0.00004 2.13534 A3 2.04634 -0.00003 0.00000 -0.00007 -0.00007 2.04628 A4 2.10069 0.00019 0.00000 0.00045 0.00045 2.10114 A5 2.14177 -0.00024 0.00000 -0.00059 -0.00059 2.14117 A6 2.04066 0.00006 0.00000 0.00014 0.00014 2.04079 A7 2.00121 -0.00106 0.00000 -0.00257 -0.00257 1.99864 A8 2.13508 0.00062 0.00000 0.00151 0.00151 2.13658 A9 2.14595 0.00043 0.00000 0.00103 0.00103 2.14698 A10 2.14141 -0.00006 0.00000 -0.00015 -0.00015 2.14126 A11 2.10216 0.00024 0.00000 0.00058 0.00057 2.10274 A12 2.03947 -0.00017 0.00000 -0.00042 -0.00042 2.03906 A13 2.10049 0.00021 0.00000 0.00051 0.00051 2.10100 A14 2.04701 -0.00010 0.00000 -0.00025 -0.00025 2.04676 A15 2.13568 -0.00011 0.00000 -0.00026 -0.00026 2.13542 A16 1.99951 0.00093 0.00000 0.00226 0.00226 2.00177 A17 2.14552 -0.00015 0.00000 -0.00037 -0.00037 2.14516 A18 2.13657 -0.00077 0.00000 -0.00187 -0.00187 2.13470 A19 2.15303 -0.00019 0.00000 -0.00046 -0.00046 2.15257 A20 2.15606 -0.00027 0.00000 -0.00064 -0.00064 2.15541 A21 1.97407 0.00045 0.00000 0.00110 0.00110 1.97517 A22 1.61404 0.00034 0.00000 0.00082 0.00082 1.61486 A23 2.15439 0.00053 0.00000 0.00128 0.00128 2.15567 A24 2.14911 0.00055 0.00000 0.00132 0.00132 2.15043 A25 1.97967 -0.00108 0.00000 -0.00260 -0.00260 1.97707 A26 2.42539 -0.00002 0.00000 -0.00004 -0.00004 2.42535 A27 1.96280 0.00093 0.00000 0.00224 0.00224 1.96504 D1 0.03210 0.00014 0.00000 0.00033 0.00033 0.03244 D2 -3.12268 0.00000 0.00000 -0.00001 -0.00001 -3.12269 D3 -3.12052 0.00013 0.00000 0.00032 0.00032 -3.12019 D4 0.00788 -0.00001 0.00000 -0.00002 -0.00002 0.00787 D5 0.19555 -0.00033 0.00000 -0.00079 -0.00079 0.19475 D6 -2.94808 -0.00023 0.00000 -0.00056 -0.00056 -2.94865 D7 -2.93556 -0.00032 0.00000 -0.00078 -0.00078 -2.93635 D8 0.20399 -0.00023 0.00000 -0.00055 -0.00055 0.20344 D9 -0.43874 0.00094 0.00000 0.00228 0.00228 -0.43645 D10 2.65738 0.00061 0.00000 0.00148 0.00149 2.65886 D11 2.71530 0.00108 0.00000 0.00261 0.00261 2.71791 D12 -0.47177 0.00075 0.00000 0.00181 0.00181 -0.46995 D13 0.61543 -0.00114 0.00000 -0.00275 -0.00275 0.61268 D14 -2.46703 -0.00125 0.00000 -0.00302 -0.00302 -2.47005 D15 -2.48037 -0.00081 0.00000 -0.00196 -0.00196 -2.48232 D16 0.72036 -0.00092 0.00000 -0.00223 -0.00223 0.71813 D17 0.04882 -0.00002 0.00000 -0.00006 -0.00006 0.04876 D18 -3.08629 0.00015 0.00000 0.00035 0.00035 -3.08594 D19 3.14115 -0.00042 0.00000 -0.00102 -0.00102 3.14014 D20 0.00605 -0.00025 0.00000 -0.00060 -0.00060 0.00544 D21 3.13879 0.00004 0.00000 0.00010 0.00010 3.13889 D22 -0.00066 -0.00006 0.00000 -0.00015 -0.00014 -0.00080 D23 0.01581 -0.00012 0.00000 -0.00028 -0.00028 0.01553 D24 -3.12364 -0.00022 0.00000 -0.00052 -0.00052 -3.12416 D25 -0.42208 0.00047 0.00000 0.00113 0.00114 -0.42094 D26 2.66072 0.00060 0.00000 0.00146 0.00146 2.66219 D27 2.73707 0.00032 0.00000 0.00078 0.00078 2.73785 D28 -0.46332 0.00046 0.00000 0.00111 0.00111 -0.46221 D29 -0.04054 0.00035 0.00000 0.00085 0.00085 -0.03969 D30 3.10961 0.00070 0.00000 0.00169 0.00169 3.11130 D31 -3.11842 0.00017 0.00000 0.00042 0.00042 -3.11800 D32 0.03173 0.00052 0.00000 0.00125 0.00125 0.03298 D33 -2.69773 -0.00055 0.00000 -0.00132 -0.00132 -2.69905 D34 0.43611 -0.00086 0.00000 -0.00209 -0.00209 0.43402 D35 -1.89580 -0.00052 0.00000 -0.00126 -0.00126 -1.89706 D36 2.18882 0.00000 0.00000 0.00001 0.00001 2.18883 Item Value Threshold Converged? Maximum Force 0.020673 0.000450 NO RMS Force 0.002620 0.000300 NO Maximum Displacement 0.041132 0.001800 NO RMS Displacement 0.011907 0.001200 NO Predicted change in Energy=-2.860635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.415552 -1.056759 0.358665 2 6 0 -2.474695 -1.395037 1.261584 3 6 0 -1.275478 -0.550662 1.443741 4 6 0 -2.056648 0.766532 -0.527419 5 6 0 -3.243114 0.129653 -0.482576 6 1 0 -4.319443 -1.643992 0.212143 7 1 0 -2.556644 -2.276796 1.892689 8 1 0 -1.886318 1.648735 -1.140544 9 1 0 -4.104065 0.461724 -1.058399 10 6 0 -0.909205 0.267211 0.254368 11 6 0 0.353157 0.476552 -0.119835 12 1 0 1.204482 0.100918 0.427972 13 6 0 -0.604313 -0.488379 2.615279 14 1 0 -0.863670 -1.076662 3.483018 15 1 0 0.243860 0.161991 2.777963 16 1 0 0.628569 1.044962 -0.995232 17 16 0 4.052648 1.912801 -1.613574 18 8 0 3.112636 2.395388 -0.687455 19 8 0 4.474930 2.172717 -2.927398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.452233 1.477928 0.000000 4 C 2.440524 2.836842 2.496136 0.000000 5 C 1.464580 2.440746 2.836392 1.347341 0.000000 6 H 1.087809 2.136914 3.460914 3.387893 2.187907 7 H 2.139964 1.087432 2.196015 3.920302 3.450235 8 H 3.450491 3.921856 3.448043 1.087758 2.140427 9 H 2.188129 3.388913 3.909800 2.136999 1.087694 10 C 2.836469 2.495659 1.489188 1.475513 2.451356 11 C 4.096727 3.661681 2.480400 2.461173 3.631127 12 H 4.763374 4.058217 2.757996 3.462771 4.539938 13 C 3.649442 2.480493 1.351608 3.682476 4.116059 14 H 4.034115 2.762523 2.145906 4.572107 4.779423 15 H 4.552983 3.480557 2.143924 4.072267 4.774008 16 H 4.754491 4.547203 3.481378 2.739847 4.011301 17 S 8.275387 7.862221 6.618515 6.310084 7.595190 18 O 7.458481 7.027399 5.698837 5.422203 6.750637 19 O 9.137146 8.864182 7.719510 7.099209 8.349819 6 7 8 9 10 6 H 0.000000 7 H 2.516373 0.000000 8 H 4.311835 5.005960 0.000000 9 H 2.468746 4.313111 2.516773 0.000000 10 C 3.909502 3.445305 2.192975 3.459527 0.000000 11 C 5.141994 4.483093 2.726006 4.554991 1.333194 12 H 5.796985 4.684548 3.795922 5.524504 2.127313 13 C 4.573039 2.744479 4.507439 5.162061 2.497555 14 H 4.791957 2.614504 5.463600 5.787163 3.497463 15 H 5.537936 3.817619 4.701357 5.806200 2.776538 16 H 5.759431 5.433208 2.590427 4.768855 2.128648 17 S 9.277711 8.574925 5.963623 8.303361 5.551319 18 O 8.506566 7.786346 5.074674 7.480470 4.646652 19 O 10.087863 9.616363 6.628188 8.945379 6.537850 11 12 13 14 15 11 C 0.000000 12 H 1.079791 0.000000 13 C 3.054291 2.898849 0.000000 14 H 4.107760 3.872628 1.079959 0.000000 15 H 2.916870 2.539485 1.081132 1.804989 0.000000 16 H 1.079473 1.802333 4.111803 5.175209 3.894180 17 S 4.240318 3.944981 6.733213 7.686502 6.071062 18 O 3.408644 3.185879 5.748033 6.727480 5.022655 19 O 5.267675 5.123152 7.975050 8.952795 7.382148 16 17 18 19 16 H 0.000000 17 S 3.586057 0.000000 18 O 2.844111 1.405065 0.000000 19 O 4.449673 1.404283 2.631116 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 -4.078820 0.785283 -0.442498 2 6 0 -3.704222 -0.497049 -0.616307 3 6 0 -2.426916 -0.985306 -0.055624 4 6 0 -1.935826 1.383190 0.560618 5 6 0 -3.206787 1.722357 0.269152 6 1 0 -5.020580 1.173378 -0.824335 7 1 0 -4.314456 -1.219383 -1.153296 8 1 0 -1.255351 2.050352 1.085085 9 1 0 -3.629205 2.686613 0.542743 10 6 0 -1.398353 0.071722 0.150360 11 6 0 -0.100663 -0.124986 -0.083549 12 1 0 0.307534 -1.071651 -0.404717 13 6 0 -2.234986 -2.277271 0.291987 14 1 0 -2.975564 -3.049920 0.147524 15 1 0 -1.324258 -2.638478 0.749098 16 1 0 0.649303 0.642074 0.036584 17 16 0 4.138463 -0.157431 -0.178741 18 8 0 3.175640 -0.408265 0.813360 19 8 0 5.057687 0.843049 -0.533817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2601370 0.2650496 0.2448967 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 300.7979446709 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000890 -0.000056 0.000058 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109957474402E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757380 -0.000182987 -0.000348588 2 6 0.001525064 0.001537275 0.000715033 3 6 0.006430820 -0.000098333 0.012586867 4 6 -0.001284711 -0.000981390 -0.000621086 5 6 0.000268667 0.000238017 0.000232029 6 1 -0.000123851 0.000190627 0.000262876 7 1 -0.000410594 0.000689027 0.000686255 8 1 0.000045111 -0.000224424 -0.000365961 9 1 0.000064237 -0.000065729 -0.000088335 10 6 -0.007229833 -0.001846392 0.003859032 11 6 0.006637166 0.001785739 -0.001124627 12 1 0.000558532 -0.000126377 -0.000024762 13 6 -0.006667664 -0.001900968 -0.013684041 14 1 -0.000356621 0.000509770 -0.001198875 15 1 -0.000936984 -0.000518766 -0.000798249 16 1 0.000506456 0.001159186 0.000218268 17 16 0.000266118 0.000270741 0.000133659 18 8 -0.000046803 -0.000441251 -0.000434321 19 8 -0.000002490 0.000006234 -0.000005174 ------------------------------------------------------------------- Cartesian Forces: Max 0.013684041 RMS 0.003164710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017633347 RMS 0.002233369 Search for a local minimum. Step number 36 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 36 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01300981 RMS(Int)= 0.00001102 Iteration 2 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54581 -0.00039 0.00000 -0.00112 -0.00112 2.54469 R2 2.76766 -0.00028 0.00000 -0.00079 -0.00079 2.76686 R3 2.05566 -0.00004 0.00000 -0.00010 -0.00010 2.05556 R4 2.79288 -0.00259 0.00000 -0.00733 -0.00733 2.78555 R5 2.05495 -0.00013 0.00000 -0.00037 -0.00037 2.05458 R6 2.81416 -0.00137 0.00000 -0.00389 -0.00388 2.81027 R7 2.55417 -0.01763 0.00000 -0.05000 -0.05000 2.50417 R8 2.54611 -0.00063 0.00000 -0.00178 -0.00178 2.54433 R9 2.05556 0.00003 0.00000 0.00009 0.00009 2.05565 R10 2.78832 0.00082 0.00000 0.00234 0.00234 2.79065 R11 2.05544 -0.00002 0.00000 -0.00007 -0.00007 2.05538 R12 2.51937 0.00826 0.00000 0.02343 0.02343 2.54280 R13 2.04051 0.00054 0.00000 0.00154 0.00154 2.04205 R14 2.03991 0.00056 0.00000 0.00160 0.00160 2.04150 R15 6.02044 0.00012 0.00000 0.00034 0.00034 6.02078 R16 2.04083 -0.00116 0.00000 -0.00328 -0.00328 2.03755 R17 2.04304 -0.00117 0.00000 -0.00331 -0.00331 2.03973 R18 2.65519 0.00000 0.00000 -0.00001 -0.00001 2.65518 R19 2.65371 0.00001 0.00000 0.00001 0.00001 2.65373 A1 2.10151 0.00001 0.00000 0.00002 0.00002 2.10153 A2 2.13534 -0.00004 0.00000 -0.00010 -0.00010 2.13524 A3 2.04628 0.00003 0.00000 0.00009 0.00009 2.04637 A4 2.10114 0.00003 0.00000 0.00008 0.00008 2.10122 A5 2.14117 0.00008 0.00000 0.00023 0.00023 2.14141 A6 2.04079 -0.00011 0.00000 -0.00031 -0.00031 2.04048 A7 1.99864 0.00124 0.00000 0.00352 0.00352 2.00216 A8 2.13658 -0.00074 0.00000 -0.00210 -0.00210 2.13448 A9 2.14698 -0.00051 0.00000 -0.00144 -0.00144 2.14554 A10 2.14126 -0.00006 0.00000 -0.00017 -0.00017 2.14109 A11 2.10274 -0.00003 0.00000 -0.00008 -0.00008 2.10266 A12 2.03906 0.00009 0.00000 0.00025 0.00025 2.03931 A13 2.10100 -0.00013 0.00000 -0.00036 -0.00036 2.10064 A14 2.04676 0.00008 0.00000 0.00023 0.00023 2.04700 A15 2.13542 0.00005 0.00000 0.00013 0.00013 2.13555 A16 2.00177 -0.00049 0.00000 -0.00140 -0.00141 2.00036 A17 2.14516 0.00004 0.00000 0.00013 0.00013 2.14528 A18 2.13470 0.00045 0.00000 0.00128 0.00128 2.13597 A19 2.15257 0.00022 0.00000 0.00063 0.00063 2.15320 A20 2.15541 0.00025 0.00000 0.00070 0.00070 2.15611 A21 1.97517 -0.00047 0.00000 -0.00134 -0.00134 1.97383 A22 1.61486 0.00032 0.00000 0.00091 0.00091 1.61577 A23 2.15567 -0.00046 0.00000 -0.00132 -0.00132 2.15435 A24 2.15043 -0.00043 0.00000 -0.00122 -0.00122 2.14921 A25 1.97707 0.00089 0.00000 0.00253 0.00253 1.97960 A26 2.42535 -0.00002 0.00000 -0.00005 -0.00005 2.42530 A27 1.96504 0.00091 0.00000 0.00259 0.00259 1.96763 D1 0.03244 -0.00030 0.00000 -0.00086 -0.00086 0.03158 D2 -3.12269 -0.00035 0.00000 -0.00098 -0.00098 -3.12367 D3 -3.12019 -0.00010 0.00000 -0.00029 -0.00029 -3.12048 D4 0.00787 -0.00014 0.00000 -0.00041 -0.00041 0.00746 D5 0.19475 -0.00043 0.00000 -0.00122 -0.00122 0.19353 D6 -2.94865 -0.00007 0.00000 -0.00021 -0.00021 -2.94886 D7 -2.93635 -0.00062 0.00000 -0.00177 -0.00177 -2.93811 D8 0.20344 -0.00026 0.00000 -0.00075 -0.00075 0.20268 D9 -0.43645 0.00073 0.00000 0.00207 0.00208 -0.43438 D10 2.65886 0.00058 0.00000 0.00165 0.00165 2.66052 D11 2.71791 0.00077 0.00000 0.00219 0.00219 2.72010 D12 -0.46995 0.00062 0.00000 0.00176 0.00176 -0.46819 D13 0.61268 -0.00106 0.00000 -0.00300 -0.00300 0.60968 D14 -2.47005 -0.00107 0.00000 -0.00303 -0.00303 -2.47308 D15 -2.48232 -0.00090 0.00000 -0.00256 -0.00256 -2.48488 D16 0.71813 -0.00091 0.00000 -0.00259 -0.00259 0.71554 D17 0.04876 -0.00013 0.00000 -0.00036 -0.00036 0.04840 D18 -3.08594 0.00002 0.00000 0.00005 0.00005 -3.08588 D19 3.14014 -0.00024 0.00000 -0.00069 -0.00069 3.13944 D20 0.00544 -0.00010 0.00000 -0.00028 -0.00028 0.00516 D21 3.13889 0.00043 0.00000 0.00122 0.00122 3.14011 D22 -0.00080 0.00005 0.00000 0.00015 0.00015 -0.00065 D23 0.01553 0.00022 0.00000 0.00062 0.00061 0.01614 D24 -3.12416 -0.00016 0.00000 -0.00045 -0.00045 -3.12462 D25 -0.42094 0.00085 0.00000 0.00240 0.00240 -0.41854 D26 2.66219 0.00084 0.00000 0.00238 0.00238 2.66457 D27 2.73785 0.00065 0.00000 0.00183 0.00183 2.73968 D28 -0.46221 0.00064 0.00000 0.00182 0.00182 -0.46040 D29 -0.03969 0.00022 0.00000 0.00062 0.00062 -0.03907 D30 3.11130 0.00054 0.00000 0.00153 0.00153 3.11282 D31 -3.11800 0.00024 0.00000 0.00068 0.00068 -3.11732 D32 0.03298 0.00056 0.00000 0.00159 0.00159 0.03457 D33 -2.69905 -0.00056 0.00000 -0.00159 -0.00159 -2.70064 D34 0.43402 -0.00085 0.00000 -0.00240 -0.00240 0.43162 D35 -1.89706 -0.00052 0.00000 -0.00147 -0.00147 -1.89853 D36 2.18883 0.00000 0.00000 0.00000 0.00000 2.18883 Item Value Threshold Converged? Maximum Force 0.017633 0.000450 NO RMS Force 0.002233 0.000300 NO Maximum Displacement 0.048531 0.001800 NO RMS Displacement 0.013009 0.001200 NO Predicted change in Energy=-2.932633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.417035 -1.057737 0.368361 2 6 0 -2.474398 -1.393458 1.269495 3 6 0 -1.277526 -0.551260 1.445613 4 6 0 -2.061730 0.763390 -0.523737 5 6 0 -3.246902 0.126301 -0.475957 6 1 0 -4.321310 -1.645268 0.225855 7 1 0 -2.554860 -2.272984 1.903566 8 1 0 -1.893166 1.644850 -1.138500 9 1 0 -4.109061 0.456828 -1.050790 10 6 0 -0.911943 0.265820 0.258056 11 6 0 0.362095 0.478547 -0.119028 12 1 0 1.214639 0.103441 0.428856 13 6 0 -0.617303 -0.490225 2.592958 14 1 0 -0.876383 -1.077307 3.459435 15 1 0 0.230202 0.158939 2.752282 16 1 0 0.638250 1.048708 -0.994093 17 16 0 4.065494 1.916934 -1.613066 18 8 0 3.123171 2.397121 -0.688058 19 8 0 4.488903 2.178260 -2.926256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346594 0.000000 3 C 2.448364 1.474048 0.000000 4 C 2.439097 2.835131 2.494318 0.000000 5 C 1.464160 2.439883 2.833719 1.346401 0.000000 6 H 1.087756 2.136276 3.456773 3.386624 2.187544 7 H 2.139398 1.087238 2.192176 3.918487 3.449292 8 H 3.449171 3.920151 3.446673 1.087805 2.139522 9 H 2.187875 3.388127 3.907155 2.136195 1.087658 10 C 2.835393 2.493486 1.487132 1.476749 2.451586 11 C 4.108471 3.671252 2.489369 2.473833 3.643670 12 H 4.775395 4.068953 2.770075 3.475279 4.552423 13 C 3.620690 2.452791 1.325149 3.656734 4.088170 14 H 4.001253 2.729366 2.119698 4.545203 4.749246 15 H 4.523904 3.453035 2.117784 4.043589 4.744770 16 H 4.768514 4.558133 3.490310 2.755456 4.026624 17 S 8.292344 7.876423 6.632900 6.329312 7.613837 18 O 7.471704 7.037989 5.710660 5.438684 6.766051 19 O 9.155874 8.879699 7.734030 7.119322 8.370016 6 7 8 9 10 6 H 0.000000 7 H 2.515767 0.000000 8 H 4.310710 5.004141 0.000000 9 H 2.468538 4.312265 2.515806 0.000000 10 C 3.908590 3.442732 2.194287 3.459931 0.000000 11 C 5.154009 4.491151 2.736017 4.567262 1.345592 12 H 5.809124 4.693750 3.806705 5.536788 2.139601 13 C 4.544993 2.721694 4.484434 5.134801 2.471878 14 H 4.758795 2.582180 5.439209 5.757248 3.471898 15 H 5.509469 3.793565 4.674913 5.777655 2.745374 16 H 5.774341 5.442979 2.604670 4.784401 2.141002 17 S 9.295665 8.587852 5.983718 8.322945 5.567958 18 O 8.520355 7.795283 5.092392 7.496766 4.660443 19 O 10.108166 9.630958 6.649166 8.966921 6.554877 11 12 13 14 15 11 C 0.000000 12 H 1.080608 0.000000 13 C 3.041809 2.896859 0.000000 14 H 4.093886 3.866646 1.078226 0.000000 15 H 2.892052 2.523986 1.079380 1.803580 0.000000 16 H 1.080317 1.802925 4.100203 5.162167 3.872146 17 S 4.244558 3.947857 6.738964 7.688816 6.070937 18 O 3.410024 3.186057 5.752650 6.728282 5.021421 19 O 5.272580 5.126641 7.978463 8.953327 7.379701 16 17 18 19 16 H 0.000000 17 S 3.589282 0.000000 18 O 2.843714 1.405060 0.000000 19 O 4.453837 1.404291 2.631094 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 -4.087055 0.774992 -0.442376 2 6 0 -3.708454 -0.506241 -0.610956 3 6 0 -2.431528 -0.986161 -0.052429 4 6 0 -1.946321 1.383768 0.555542 5 6 0 -3.217492 1.717973 0.263606 6 1 0 -5.030917 1.157889 -0.824119 7 1 0 -4.317097 -1.233326 -1.142922 8 1 0 -1.267566 2.055054 1.077065 9 1 0 -3.642555 2.682086 0.533436 10 6 0 -1.405243 0.070789 0.150442 11 6 0 -0.095077 -0.127676 -0.083430 12 1 0 0.315024 -1.075528 -0.401404 13 6 0 -2.240141 -2.251554 0.291332 14 1 0 -2.979051 -3.023917 0.149777 15 1 0 -1.329016 -2.607815 0.747392 16 1 0 0.655497 0.640104 0.035885 17 16 0 4.148330 -0.158381 -0.177392 18 8 0 3.183164 -0.405420 0.813375 19 8 0 5.068120 0.840945 -0.534278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2833841 0.2638910 0.2441151 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 300.9095652014 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001485 0.000071 -0.000150 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109537687592E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186361 -0.000542039 -0.000641564 2 6 -0.002132277 -0.000999583 -0.000849850 3 6 -0.007251461 -0.000399441 -0.015345525 4 6 0.001685878 -0.000495313 -0.000324098 5 6 -0.000613544 -0.000008542 0.000149902 6 1 -0.000224007 0.000177266 0.000235514 7 1 -0.000609437 0.000338000 0.000722413 8 1 0.000176484 -0.000271729 -0.000345265 9 1 0.000002352 -0.000066225 -0.000128089 10 6 0.006774936 0.002235224 -0.004425809 11 6 -0.007857075 -0.000412070 0.002878576 12 1 -0.000751834 -0.000011100 -0.000215509 13 6 0.009909929 -0.000256261 0.015070860 14 1 0.000138365 -0.000248507 0.001562842 15 1 0.001178290 0.000500461 0.000931823 16 1 -0.000449655 0.000629162 0.001027888 17 16 0.000271360 0.000270759 0.000112187 18 8 -0.000058853 -0.000443551 -0.000421072 19 8 -0.000003089 0.000003488 0.000004776 ------------------------------------------------------------------- Cartesian Forces: Max 0.015345525 RMS 0.003685268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020801812 RMS 0.002600611 Search for a local minimum. Step number 37 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 37 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01175346 RMS(Int)= 0.00000774 Iteration 2 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54469 0.00053 0.00000 0.00127 0.00127 2.54596 R2 2.76686 0.00026 0.00000 0.00064 0.00064 2.76750 R3 2.05556 0.00006 0.00000 0.00014 0.00014 2.05570 R4 2.78555 0.00301 0.00000 0.00723 0.00723 2.79278 R5 2.05458 0.00019 0.00000 0.00046 0.00046 2.05505 R6 2.81027 0.00166 0.00000 0.00398 0.00398 2.81425 R7 2.50417 0.02080 0.00000 0.05000 0.05000 2.55417 R8 2.54433 0.00079 0.00000 0.00191 0.00191 2.54624 R9 2.05565 0.00000 0.00000 0.00001 0.00001 2.05566 R10 2.79065 -0.00096 0.00000 -0.00230 -0.00230 2.78835 R11 2.05538 0.00005 0.00000 0.00011 0.00011 2.05549 R12 2.54280 -0.00932 0.00000 -0.02241 -0.02241 2.52039 R13 2.04205 -0.00063 0.00000 -0.00151 -0.00151 2.04054 R14 2.04150 -0.00062 0.00000 -0.00148 -0.00148 2.04002 R15 6.02078 0.00011 0.00000 0.00026 0.00026 6.02104 R16 2.03755 0.00136 0.00000 0.00326 0.00326 2.04082 R17 2.03973 0.00136 0.00000 0.00328 0.00328 2.04301 R18 2.65518 0.00001 0.00000 0.00002 0.00002 2.65520 R19 2.65373 0.00000 0.00000 -0.00001 -0.00001 2.65371 A1 2.10153 0.00004 0.00000 0.00010 0.00010 2.10163 A2 2.13524 -0.00001 0.00000 -0.00003 -0.00003 2.13522 A3 2.04637 -0.00003 0.00000 -0.00008 -0.00008 2.04629 A4 2.10122 0.00019 0.00000 0.00046 0.00046 2.10168 A5 2.14141 -0.00024 0.00000 -0.00059 -0.00059 2.14082 A6 2.04048 0.00005 0.00000 0.00012 0.00012 2.04061 A7 2.00216 -0.00107 0.00000 -0.00257 -0.00257 1.99960 A8 2.13448 0.00062 0.00000 0.00148 0.00148 2.13596 A9 2.14554 0.00044 0.00000 0.00106 0.00106 2.14660 A10 2.14109 -0.00007 0.00000 -0.00016 -0.00016 2.14093 A11 2.10266 0.00024 0.00000 0.00058 0.00058 2.10324 A12 2.03931 -0.00017 0.00000 -0.00042 -0.00042 2.03889 A13 2.10064 0.00021 0.00000 0.00050 0.00050 2.10114 A14 2.04700 -0.00010 0.00000 -0.00025 -0.00025 2.04675 A15 2.13555 -0.00010 0.00000 -0.00025 -0.00025 2.13530 A16 2.00036 0.00090 0.00000 0.00216 0.00216 2.00253 A17 2.14528 -0.00013 0.00000 -0.00032 -0.00032 2.14496 A18 2.13597 -0.00076 0.00000 -0.00183 -0.00183 2.13415 A19 2.15320 -0.00017 0.00000 -0.00041 -0.00041 2.15279 A20 2.15611 -0.00025 0.00000 -0.00059 -0.00059 2.15552 A21 1.97383 0.00042 0.00000 0.00100 0.00100 1.97483 A22 1.61577 0.00030 0.00000 0.00073 0.00073 1.61650 A23 2.15435 0.00053 0.00000 0.00128 0.00128 2.15563 A24 2.14921 0.00055 0.00000 0.00132 0.00132 2.15054 A25 1.97960 -0.00108 0.00000 -0.00261 -0.00261 1.97700 A26 2.42530 -0.00001 0.00000 -0.00003 -0.00003 2.42527 A27 1.96763 0.00091 0.00000 0.00219 0.00219 1.96982 D1 0.03158 0.00014 0.00000 0.00033 0.00033 0.03190 D2 -3.12367 0.00000 0.00000 0.00000 0.00000 -3.12367 D3 -3.12048 0.00013 0.00000 0.00031 0.00031 -3.12017 D4 0.00746 -0.00001 0.00000 -0.00002 -0.00002 0.00744 D5 0.19353 -0.00030 0.00000 -0.00073 -0.00073 0.19280 D6 -2.94886 -0.00025 0.00000 -0.00060 -0.00060 -2.94946 D7 -2.93811 -0.00030 0.00000 -0.00071 -0.00072 -2.93883 D8 0.20268 -0.00024 0.00000 -0.00058 -0.00058 0.20210 D9 -0.43438 0.00090 0.00000 0.00216 0.00216 -0.43222 D10 2.66052 0.00062 0.00000 0.00148 0.00148 2.66200 D11 2.72010 0.00103 0.00000 0.00248 0.00247 2.72257 D12 -0.46819 0.00075 0.00000 0.00180 0.00180 -0.46639 D13 0.60968 -0.00109 0.00000 -0.00261 -0.00261 0.60707 D14 -2.47308 -0.00120 0.00000 -0.00289 -0.00289 -2.47597 D15 -2.48488 -0.00081 0.00000 -0.00194 -0.00194 -2.48682 D16 0.71554 -0.00092 0.00000 -0.00222 -0.00222 0.71332 D17 0.04840 -0.00001 0.00000 -0.00003 -0.00003 0.04836 D18 -3.08588 0.00011 0.00000 0.00027 0.00027 -3.08562 D19 3.13944 -0.00036 0.00000 -0.00086 -0.00086 3.13858 D20 0.00516 -0.00023 0.00000 -0.00056 -0.00056 0.00460 D21 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D22 -0.00065 -0.00006 0.00000 -0.00014 -0.00014 -0.00079 D23 0.01614 -0.00012 0.00000 -0.00028 -0.00028 0.01587 D24 -3.12462 -0.00017 0.00000 -0.00041 -0.00042 -3.12503 D25 -0.41854 0.00044 0.00000 0.00105 0.00106 -0.41749 D26 2.66457 0.00058 0.00000 0.00139 0.00139 2.66596 D27 2.73968 0.00033 0.00000 0.00079 0.00079 2.74047 D28 -0.46040 0.00047 0.00000 0.00113 0.00113 -0.45927 D29 -0.03907 0.00035 0.00000 0.00083 0.00083 -0.03824 D30 3.11282 0.00063 0.00000 0.00152 0.00152 3.11435 D31 -3.11732 0.00016 0.00000 0.00039 0.00039 -3.11693 D32 0.03457 0.00045 0.00000 0.00108 0.00108 0.03565 D33 -2.70064 -0.00057 0.00000 -0.00138 -0.00138 -2.70202 D34 0.43162 -0.00084 0.00000 -0.00201 -0.00201 0.42961 D35 -1.89853 -0.00051 0.00000 -0.00123 -0.00123 -1.89977 D36 2.18883 0.00000 0.00000 0.00001 0.00001 2.18884 Item Value Threshold Converged? Maximum Force 0.020802 0.000450 NO RMS Force 0.002601 0.000300 NO Maximum Displacement 0.041543 0.001800 NO RMS Displacement 0.011756 0.001200 NO Predicted change in Energy=-2.800815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.418818 -1.056025 0.361442 2 6 0 -2.477626 -1.393631 1.264385 3 6 0 -1.275977 -0.552040 1.442940 4 6 0 -2.058069 0.763466 -0.529823 5 6 0 -3.245057 0.127528 -0.483400 6 1 0 -4.324255 -1.641676 0.218002 7 1 0 -2.561439 -2.273056 1.898585 8 1 0 -1.887535 1.644271 -1.144987 9 1 0 -4.105821 0.459115 -1.059823 10 6 0 -0.910716 0.266140 0.253404 11 6 0 0.352018 0.478019 -0.120038 12 1 0 1.203817 0.103388 0.427755 13 6 0 -0.602054 -0.491388 2.612979 14 1 0 -0.861217 -1.078709 3.481418 15 1 0 0.247947 0.156997 2.773928 16 1 0 0.627135 1.048917 -0.993982 17 16 0 4.059339 1.916214 -1.612941 18 8 0 3.114781 2.395069 -0.689505 19 8 0 4.484682 2.178301 -2.925348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347267 0.000000 3 C 2.452632 1.477875 0.000000 4 C 2.440602 2.836949 2.496801 0.000000 5 C 1.464496 2.440826 2.837230 1.347410 0.000000 6 H 1.087832 2.136933 3.461181 3.388148 2.187856 7 H 2.139876 1.087484 2.195886 3.920588 3.450216 8 H 3.450471 3.922006 3.448935 1.087808 2.140344 9 H 2.188062 3.389046 3.910789 2.137012 1.087716 10 C 2.837317 2.496424 1.489238 1.475532 2.451784 11 C 4.099307 3.664231 2.480784 2.461285 3.632331 12 H 4.766277 4.061286 2.758545 3.463027 4.541286 13 C 3.649985 2.480024 1.351608 3.683998 4.117777 14 H 4.034363 2.761736 2.145880 4.573414 4.780951 15 H 4.553754 3.480218 2.143970 4.074344 4.776205 16 H 4.757908 4.550363 3.481880 2.739935 4.012920 17 S 8.285845 7.871849 6.625428 6.318596 7.604569 18 O 7.463408 7.031853 5.701889 5.426417 6.755129 19 O 9.150364 8.876165 7.727995 7.109704 8.361678 6 7 8 9 10 6 H 0.000000 7 H 2.516052 0.000000 8 H 4.311935 5.006288 0.000000 9 H 2.468576 4.313009 2.516473 0.000000 10 C 3.910660 3.446595 2.192924 3.459841 0.000000 11 C 5.145377 4.486811 2.725117 4.555863 1.333735 12 H 5.800761 4.689134 3.795299 5.525549 2.127942 13 C 4.573167 2.742971 4.509524 5.164234 2.497342 14 H 4.791602 2.612007 5.465489 5.789234 3.497306 15 H 5.538322 3.816285 4.704270 5.808977 2.776230 16 H 5.764066 5.437780 2.588593 4.770018 2.129248 17 S 9.289542 8.585773 5.971453 8.312576 5.559446 18 O 8.512234 7.791603 5.078812 7.484795 4.650381 19 O 10.102982 9.629783 6.637773 8.957261 6.547606 11 12 13 14 15 11 C 0.000000 12 H 1.079808 0.000000 13 C 3.052766 2.896573 0.000000 14 H 4.106802 3.871251 1.079953 0.000000 15 H 2.913575 2.533987 1.081115 1.804926 0.000000 16 H 1.079534 1.802199 4.110184 5.174089 3.890559 17 S 4.247517 3.950289 6.736730 7.689860 6.071752 18 O 3.410606 3.186197 5.749165 6.728469 5.022258 19 O 5.276328 5.129584 7.979673 8.957310 7.383586 16 17 18 19 16 H 0.000000 17 S 3.593792 0.000000 18 O 2.844858 1.405072 0.000000 19 O 4.459412 1.404285 2.631086 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 -4.084339 0.782594 -0.440234 2 6 0 -3.708637 -0.499760 -0.612116 3 6 0 -2.428608 -0.985453 -0.055569 4 6 0 -1.939370 1.385358 0.555917 5 6 0 -3.211226 1.722689 0.265913 6 1 0 -5.028219 1.168243 -0.819370 7 1 0 -4.320495 -1.224239 -1.144451 8 1 0 -1.258713 2.054761 1.077388 9 1 0 -3.633852 2.687364 0.537789 10 6 0 -1.401217 0.072982 0.149401 11 6 0 -0.102513 -0.123556 -0.082094 12 1 0 0.306846 -1.070343 -0.401476 13 6 0 -2.233650 -2.277287 0.290839 14 1 0 -2.973618 -3.050910 0.148521 15 1 0 -1.321172 -2.637357 0.745308 16 1 0 0.647244 0.643511 0.039835 17 16 0 4.143785 -0.157820 -0.177901 18 8 0 3.176973 -0.404557 0.811352 19 8 0 5.065375 0.840641 -0.532535 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2636206 0.2644702 0.2443657 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 300.7285318417 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000894 -0.000055 0.000061 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110656181264E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000830292 -0.000191977 -0.000301636 2 6 0.001489645 0.001535506 0.000631186 3 6 0.006357581 -0.000000518 0.012444645 4 6 -0.001282432 -0.000969070 -0.000505004 5 6 0.000337217 0.000294372 0.000300951 6 1 -0.000109913 0.000190286 0.000259090 7 1 -0.000394194 0.000682686 0.000655827 8 1 0.000054503 -0.000255061 -0.000381264 9 1 0.000083871 -0.000089103 -0.000112689 10 6 -0.006663235 -0.001883066 0.003610432 11 6 0.006062598 0.001798584 -0.000904573 12 1 0.000506881 -0.000125852 -0.000023467 13 6 -0.006681668 -0.001846399 -0.013579501 14 1 -0.000333852 0.000481257 -0.001201390 15 1 -0.000928062 -0.000519620 -0.000795174 16 1 0.000465511 0.001066978 0.000205730 17 16 0.000259853 0.000269188 0.000131578 18 8 -0.000052911 -0.000443483 -0.000430317 19 8 -0.000001683 0.000005294 -0.000004424 ------------------------------------------------------------------- Cartesian Forces: Max 0.013579501 RMS 0.003093927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017528968 RMS 0.002190786 Search for a local minimum. Step number 38 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 38 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01272887 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54596 -0.00051 0.00000 -0.00146 -0.00146 2.54450 R2 2.76750 -0.00031 0.00000 -0.00089 -0.00089 2.76660 R3 2.05570 -0.00005 0.00000 -0.00013 -0.00013 2.05558 R4 2.79278 -0.00261 0.00000 -0.00745 -0.00745 2.78533 R5 2.05505 -0.00014 0.00000 -0.00040 -0.00040 2.05465 R6 2.81425 -0.00148 0.00000 -0.00421 -0.00421 2.81004 R7 2.55417 -0.01753 0.00000 -0.05000 -0.05000 2.50417 R8 2.54624 -0.00073 0.00000 -0.00208 -0.00208 2.54415 R9 2.05566 0.00002 0.00000 0.00005 0.00005 2.05571 R10 2.78835 0.00070 0.00000 0.00198 0.00198 2.79034 R11 2.05549 -0.00003 0.00000 -0.00010 -0.00010 2.05539 R12 2.52039 0.00755 0.00000 0.02154 0.02154 2.54193 R13 2.04054 0.00050 0.00000 0.00142 0.00142 2.04196 R14 2.04002 0.00052 0.00000 0.00147 0.00147 2.04150 R15 6.02104 0.00011 0.00000 0.00031 0.00031 6.02135 R16 2.04082 -0.00115 0.00000 -0.00327 -0.00327 2.03754 R17 2.04301 -0.00116 0.00000 -0.00331 -0.00331 2.03970 R18 2.65520 0.00000 0.00000 -0.00001 -0.00001 2.65519 R19 2.65371 0.00000 0.00000 0.00001 0.00001 2.65373 A1 2.10163 0.00001 0.00000 0.00001 0.00001 2.10165 A2 2.13522 -0.00004 0.00000 -0.00011 -0.00011 2.13511 A3 2.04629 0.00003 0.00000 0.00010 0.00010 2.04638 A4 2.10168 0.00001 0.00000 0.00004 0.00004 2.10172 A5 2.14082 0.00009 0.00000 0.00025 0.00025 2.14107 A6 2.04061 -0.00010 0.00000 -0.00029 -0.00029 2.04032 A7 1.99960 0.00121 0.00000 0.00346 0.00347 2.00306 A8 2.13596 -0.00072 0.00000 -0.00205 -0.00205 2.13391 A9 2.14660 -0.00050 0.00000 -0.00143 -0.00143 2.14517 A10 2.14093 -0.00005 0.00000 -0.00014 -0.00014 2.14079 A11 2.10324 -0.00004 0.00000 -0.00012 -0.00012 2.10313 A12 2.03889 0.00009 0.00000 0.00027 0.00027 2.03916 A13 2.10114 -0.00013 0.00000 -0.00036 -0.00036 2.10077 A14 2.04675 0.00008 0.00000 0.00024 0.00024 2.04699 A15 2.13530 0.00004 0.00000 0.00012 0.00012 2.13542 A16 2.00253 -0.00047 0.00000 -0.00134 -0.00134 2.00118 A17 2.14496 0.00003 0.00000 0.00009 0.00009 2.14506 A18 2.13415 0.00044 0.00000 0.00125 0.00125 2.13540 A19 2.15279 0.00020 0.00000 0.00058 0.00058 2.15337 A20 2.15552 0.00023 0.00000 0.00065 0.00065 2.15617 A21 1.97483 -0.00043 0.00000 -0.00124 -0.00124 1.97359 A22 1.61650 0.00029 0.00000 0.00082 0.00082 1.61732 A23 2.15563 -0.00046 0.00000 -0.00131 -0.00131 2.15432 A24 2.15054 -0.00043 0.00000 -0.00122 -0.00122 2.14931 A25 1.97700 0.00089 0.00000 0.00253 0.00253 1.97953 A26 2.42527 -0.00001 0.00000 -0.00004 -0.00004 2.42523 A27 1.96982 0.00090 0.00000 0.00257 0.00257 1.97239 D1 0.03190 -0.00029 0.00000 -0.00084 -0.00084 0.03107 D2 -3.12367 -0.00033 0.00000 -0.00094 -0.00094 -3.12460 D3 -3.12017 -0.00011 0.00000 -0.00030 -0.00030 -3.12047 D4 0.00744 -0.00014 0.00000 -0.00040 -0.00040 0.00704 D5 0.19280 -0.00041 0.00000 -0.00118 -0.00118 0.19162 D6 -2.94946 -0.00010 0.00000 -0.00028 -0.00028 -2.94974 D7 -2.93883 -0.00059 0.00000 -0.00169 -0.00169 -2.94052 D8 0.20210 -0.00028 0.00000 -0.00079 -0.00079 0.20131 D9 -0.43222 0.00070 0.00000 0.00201 0.00201 -0.43021 D10 2.66200 0.00059 0.00000 0.00169 0.00169 2.66370 D11 2.72257 0.00073 0.00000 0.00210 0.00210 2.72467 D12 -0.46639 0.00062 0.00000 0.00178 0.00178 -0.46461 D13 0.60707 -0.00101 0.00000 -0.00289 -0.00289 0.60419 D14 -2.47597 -0.00103 0.00000 -0.00293 -0.00293 -2.47891 D15 -2.48682 -0.00089 0.00000 -0.00255 -0.00255 -2.48937 D16 0.71332 -0.00091 0.00000 -0.00260 -0.00260 0.71072 D17 0.04836 -0.00012 0.00000 -0.00034 -0.00034 0.04803 D18 -3.08562 -0.00001 0.00000 -0.00003 -0.00003 -3.08565 D19 3.13858 -0.00019 0.00000 -0.00055 -0.00055 3.13804 D20 0.00460 -0.00008 0.00000 -0.00024 -0.00024 0.00436 D21 3.14011 0.00038 0.00000 0.00109 0.00109 3.14120 D22 -0.00079 0.00005 0.00000 0.00015 0.00015 -0.00064 D23 0.01587 0.00020 0.00000 0.00058 0.00058 0.01645 D24 -3.12503 -0.00013 0.00000 -0.00036 -0.00036 -3.12540 D25 -0.41749 0.00082 0.00000 0.00233 0.00232 -0.41517 D26 2.66596 0.00082 0.00000 0.00233 0.00233 2.66829 D27 2.74047 0.00065 0.00000 0.00185 0.00185 2.74232 D28 -0.45927 0.00065 0.00000 0.00185 0.00185 -0.45741 D29 -0.03824 0.00021 0.00000 0.00061 0.00061 -0.03763 D30 3.11435 0.00048 0.00000 0.00137 0.00137 3.11572 D31 -3.11693 0.00023 0.00000 0.00065 0.00065 -3.11629 D32 0.03565 0.00049 0.00000 0.00141 0.00141 0.03706 D33 -2.70202 -0.00059 0.00000 -0.00167 -0.00167 -2.70369 D34 0.42961 -0.00082 0.00000 -0.00235 -0.00235 0.42726 D35 -1.89977 -0.00051 0.00000 -0.00146 -0.00146 -1.90123 D36 2.18884 0.00000 0.00000 0.00000 0.00000 2.18884 Item Value Threshold Converged? Maximum Force 0.017529 0.000450 NO RMS Force 0.002191 0.000300 NO Maximum Displacement 0.048686 0.001800 NO RMS Displacement 0.012728 0.001200 NO Predicted change in Energy=-2.877175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.419758 -1.056871 0.370955 2 6 0 -2.476968 -1.391910 1.272032 3 6 0 -1.277802 -0.552463 1.444680 4 6 0 -2.062743 0.760409 -0.526084 5 6 0 -3.248289 0.124327 -0.476828 6 1 0 -4.325514 -1.642842 0.231406 7 1 0 -2.559267 -2.269147 1.909093 8 1 0 -1.893908 1.640436 -1.142874 9 1 0 -4.110194 0.454347 -1.052346 10 6 0 -0.913259 0.264827 0.257102 11 6 0 0.360219 0.479924 -0.118885 12 1 0 1.213124 0.105811 0.429024 13 6 0 -0.614884 -0.493053 2.590555 14 1 0 -0.873706 -1.079272 3.457687 15 1 0 0.234429 0.154136 2.748164 16 1 0 0.636054 1.052421 -0.992520 17 16 0 4.071324 1.919969 -1.612217 18 8 0 3.124498 2.396547 -0.689935 19 8 0 4.497782 2.183304 -2.924019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346494 0.000000 3 C 2.448528 1.473933 0.000000 4 C 2.438990 2.835010 2.494729 0.000000 5 C 1.464024 2.439759 2.834264 1.346308 0.000000 6 H 1.087764 2.136117 3.456806 3.386671 2.187440 7 H 2.139141 1.087273 2.191994 3.918524 3.449070 8 H 3.448965 3.920058 3.447293 1.087834 2.139288 9 H 2.187754 3.388042 3.907845 2.136043 1.087665 10 C 2.835910 2.494002 1.487009 1.476582 2.451685 11 C 4.109734 3.672607 2.488708 2.472899 3.643611 12 H 4.776903 4.070702 2.769403 3.474484 4.552485 13 C 3.621026 2.452305 1.325149 3.657991 4.089599 14 H 4.001349 2.728603 2.119674 4.546280 4.750547 15 H 4.524461 3.452665 2.117829 4.045401 4.746661 16 H 4.770513 4.560029 3.489762 2.754332 4.026837 17 S 8.301257 7.884641 6.638576 6.336486 7.621691 18 O 7.475217 7.041175 5.712572 5.441623 6.769107 19 O 9.167499 8.890228 7.741274 7.128480 8.380319 6 7 8 9 10 6 H 0.000000 7 H 2.515258 0.000000 8 H 4.310600 5.004203 0.000000 9 H 2.468316 4.311950 2.515338 0.000000 10 C 3.909392 3.443754 2.194061 3.459909 0.000000 11 C 5.156058 4.493716 2.734307 4.566903 1.345132 12 H 5.811485 4.697017 3.805205 5.536574 2.139240 13 C 4.544929 2.720207 4.486220 5.136681 2.471520 14 H 4.758307 2.579741 5.440844 5.759101 3.471586 15 H 5.509654 3.792239 4.677508 5.780117 2.744965 16 H 5.777508 5.446306 2.601745 4.784156 2.140615 17 S 9.305883 8.597271 5.990194 8.330591 5.574937 18 O 8.524565 7.799284 5.095219 7.499617 4.663109 19 O 10.121594 9.642886 6.657394 8.977177 6.563494 11 12 13 14 15 11 C 0.000000 12 H 1.080561 0.000000 13 C 3.039502 2.893522 0.000000 14 H 4.092130 3.864205 1.078221 0.000000 15 H 2.888240 2.517656 1.079364 1.803519 0.000000 16 H 1.080313 1.802739 4.097775 5.160216 3.867937 17 S 4.251596 3.953118 6.741403 7.691079 6.070656 18 O 3.411859 3.186360 5.752771 6.728278 5.020103 19 O 5.281071 5.133016 7.982028 8.956755 7.380201 16 17 18 19 16 H 0.000000 17 S 3.596907 0.000000 18 O 2.844395 1.405066 0.000000 19 O 4.463466 1.404292 2.631067 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 -4.091755 0.772391 -0.440140 2 6 0 -3.712215 -0.508702 -0.606858 3 6 0 -2.432744 -0.986195 -0.052392 4 6 0 -1.949258 1.385706 0.550933 5 6 0 -3.221121 1.718179 0.260465 6 1 0 -5.037626 1.152977 -0.819234 7 1 0 -4.322454 -1.237793 -1.134303 8 1 0 -1.270264 2.059115 1.069462 9 1 0 -3.646283 2.682736 0.528573 10 6 0 -1.407707 0.071977 0.149518 11 6 0 -0.097517 -0.126241 -0.081762 12 1 0 0.313603 -1.074185 -0.397978 13 6 0 -2.238452 -2.251494 0.290083 14 1 0 -2.976739 -3.024804 0.150496 15 1 0 -1.325615 -2.606693 0.743502 16 1 0 0.652803 0.641514 0.039269 17 16 0 4.152898 -0.158794 -0.176577 18 8 0 3.183819 -0.401738 0.811388 19 8 0 5.075034 0.838501 -0.533091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2870977 0.2634119 0.2436725 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 300.8674024208 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001456 0.000069 -0.000141 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110175324299E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000285540 -0.000547546 -0.000703832 2 6 -0.002073627 -0.001085288 -0.000771092 3 6 -0.007414061 -0.000342998 -0.015286702 4 6 0.001659925 -0.000338859 -0.000307503 5 6 -0.000729225 0.000006450 0.000170116 6 1 -0.000229441 0.000170358 0.000224514 7 1 -0.000592288 0.000316894 0.000708160 8 1 0.000184851 -0.000276681 -0.000372835 9 1 0.000001386 -0.000086783 -0.000158204 10 6 0.006308206 0.002068053 -0.004327142 11 6 -0.007243086 -0.000236738 0.002728196 12 1 -0.000694417 -0.000021772 -0.000203860 13 6 0.009967794 -0.000252838 0.015155049 14 1 0.000164269 -0.000275614 0.001560161 15 1 0.001190656 0.000496866 0.000934488 16 1 -0.000413595 0.000580255 0.000951943 17 16 0.000265073 0.000268948 0.000111250 18 8 -0.000064529 -0.000445513 -0.000417625 19 8 -0.000002352 0.000002806 0.000004919 ------------------------------------------------------------------- Cartesian Forces: Max 0.015286702 RMS 0.003651503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020924825 RMS 0.002582117 Search for a local minimum. Step number 39 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 39 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01161237 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54450 0.00067 0.00000 0.00160 0.00160 2.54610 R2 2.76660 0.00031 0.00000 0.00074 0.00074 2.76734 R3 2.05558 0.00007 0.00000 0.00017 0.00017 2.05574 R4 2.78533 0.00308 0.00000 0.00735 0.00736 2.79268 R5 2.05465 0.00020 0.00000 0.00049 0.00049 2.05514 R6 2.81004 0.00180 0.00000 0.00431 0.00431 2.81435 R7 2.50417 0.02092 0.00000 0.05000 0.05000 2.55417 R8 2.54415 0.00092 0.00000 0.00220 0.00220 2.54635 R9 2.05571 0.00002 0.00000 0.00004 0.00004 2.05575 R10 2.79034 -0.00081 0.00000 -0.00194 -0.00194 2.78839 R11 2.05539 0.00006 0.00000 0.00013 0.00013 2.05552 R12 2.54193 -0.00858 0.00000 -0.02051 -0.02051 2.52142 R13 2.04196 -0.00058 0.00000 -0.00139 -0.00139 2.04058 R14 2.04150 -0.00057 0.00000 -0.00136 -0.00136 2.04014 R15 6.02135 0.00010 0.00000 0.00024 0.00024 6.02159 R16 2.03754 0.00137 0.00000 0.00326 0.00326 2.04080 R17 2.03970 0.00137 0.00000 0.00328 0.00328 2.04298 R18 2.65519 0.00001 0.00000 0.00002 0.00002 2.65521 R19 2.65373 0.00000 0.00000 -0.00001 -0.00001 2.65372 A1 2.10165 0.00004 0.00000 0.00010 0.00010 2.10175 A2 2.13511 -0.00001 0.00000 -0.00002 -0.00002 2.13510 A3 2.04638 -0.00004 0.00000 -0.00009 -0.00009 2.04629 A4 2.10172 0.00020 0.00000 0.00047 0.00047 2.10219 A5 2.14107 -0.00024 0.00000 -0.00058 -0.00058 2.14048 A6 2.04032 0.00005 0.00000 0.00011 0.00011 2.04043 A7 2.00306 -0.00107 0.00000 -0.00257 -0.00257 2.00049 A8 2.13391 0.00061 0.00000 0.00146 0.00146 2.13537 A9 2.14517 0.00045 0.00000 0.00108 0.00108 2.14626 A10 2.14079 -0.00007 0.00000 -0.00017 -0.00017 2.14062 A11 2.10313 0.00025 0.00000 0.00059 0.00059 2.10372 A12 2.03916 -0.00018 0.00000 -0.00042 -0.00042 2.03874 A13 2.10077 0.00020 0.00000 0.00049 0.00049 2.10126 A14 2.04699 -0.00011 0.00000 -0.00026 -0.00026 2.04674 A15 2.13542 -0.00010 0.00000 -0.00023 -0.00023 2.13519 A16 2.00118 0.00086 0.00000 0.00206 0.00206 2.00325 A17 2.14506 -0.00011 0.00000 -0.00026 -0.00026 2.14479 A18 2.13540 -0.00075 0.00000 -0.00178 -0.00178 2.13362 A19 2.15337 -0.00015 0.00000 -0.00036 -0.00036 2.15301 A20 2.15617 -0.00023 0.00000 -0.00055 -0.00055 2.15562 A21 1.97359 0.00038 0.00000 0.00090 0.00090 1.97449 A22 1.61732 0.00027 0.00000 0.00065 0.00065 1.61797 A23 2.15432 0.00054 0.00000 0.00128 0.00128 2.15560 A24 2.14931 0.00056 0.00000 0.00133 0.00133 2.15064 A25 1.97953 -0.00109 0.00000 -0.00261 -0.00261 1.97692 A26 2.42523 -0.00001 0.00000 -0.00002 -0.00002 2.42521 A27 1.97239 0.00090 0.00000 0.00215 0.00215 1.97454 D1 0.03107 0.00014 0.00000 0.00032 0.00032 0.03139 D2 -3.12460 0.00001 0.00000 0.00001 0.00001 -3.12459 D3 -3.12047 0.00012 0.00000 0.00030 0.00030 -3.12018 D4 0.00704 -0.00001 0.00000 -0.00001 -0.00001 0.00703 D5 0.19162 -0.00028 0.00000 -0.00068 -0.00068 0.19094 D6 -2.94974 -0.00026 0.00000 -0.00063 -0.00063 -2.95036 D7 -2.94052 -0.00027 0.00000 -0.00065 -0.00066 -2.94118 D8 0.20131 -0.00025 0.00000 -0.00060 -0.00060 0.20071 D9 -0.43021 0.00086 0.00000 0.00205 0.00205 -0.42815 D10 2.66370 0.00062 0.00000 0.00148 0.00148 2.66517 D11 2.72467 0.00098 0.00000 0.00235 0.00235 2.72702 D12 -0.46461 0.00074 0.00000 0.00178 0.00177 -0.46284 D13 0.60419 -0.00104 0.00000 -0.00249 -0.00248 0.60170 D14 -2.47891 -0.00116 0.00000 -0.00277 -0.00277 -2.48168 D15 -2.48937 -0.00080 0.00000 -0.00192 -0.00192 -2.49129 D16 0.71072 -0.00092 0.00000 -0.00221 -0.00221 0.70852 D17 0.04803 -0.00001 0.00000 -0.00001 -0.00001 0.04802 D18 -3.08565 0.00009 0.00000 0.00020 0.00020 -3.08544 D19 3.13804 -0.00031 0.00000 -0.00073 -0.00073 3.13730 D20 0.00436 -0.00022 0.00000 -0.00051 -0.00051 0.00385 D21 3.14120 -0.00003 0.00000 -0.00008 -0.00008 3.14112 D22 -0.00064 -0.00006 0.00000 -0.00013 -0.00013 -0.00078 D23 0.01645 -0.00011 0.00000 -0.00027 -0.00027 0.01618 D24 -3.12540 -0.00014 0.00000 -0.00032 -0.00032 -3.12572 D25 -0.41517 0.00041 0.00000 0.00098 0.00098 -0.41418 D26 2.66829 0.00055 0.00000 0.00132 0.00133 2.66962 D27 2.74232 0.00034 0.00000 0.00080 0.00080 2.74312 D28 -0.45741 0.00048 0.00000 0.00114 0.00115 -0.45627 D29 -0.03763 0.00034 0.00000 0.00080 0.00080 -0.03683 D30 3.11572 0.00058 0.00000 0.00138 0.00138 3.11709 D31 -3.11629 0.00015 0.00000 0.00036 0.00036 -3.11592 D32 0.03706 0.00039 0.00000 0.00094 0.00094 0.03800 D33 -2.70369 -0.00059 0.00000 -0.00142 -0.00142 -2.70511 D34 0.42726 -0.00081 0.00000 -0.00195 -0.00195 0.42531 D35 -1.90123 -0.00051 0.00000 -0.00121 -0.00121 -1.90244 D36 2.18884 0.00000 0.00000 0.00001 0.00001 2.18885 Item Value Threshold Converged? Maximum Force 0.020925 0.000450 NO RMS Force 0.002582 0.000300 NO Maximum Displacement 0.041963 0.001800 NO RMS Displacement 0.011614 0.001200 NO Predicted change in Energy=-2.744648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.421905 -1.055303 0.364025 2 6 0 -2.480458 -1.392248 1.267058 3 6 0 -1.276532 -0.553302 1.442273 4 6 0 -2.059393 0.760584 -0.532068 5 6 0 -3.246862 0.125519 -0.484225 6 1 0 -4.328777 -1.639463 0.223439 7 1 0 -2.566062 -2.269439 1.904186 8 1 0 -1.888611 1.639980 -1.149259 9 1 0 -4.107377 0.456543 -1.061380 10 6 0 -0.912170 0.265192 0.252613 11 6 0 0.350961 0.479588 -0.119994 12 1 0 1.203198 0.105962 0.427840 13 6 0 -0.599967 -0.494361 2.610874 14 1 0 -0.858892 -1.080918 3.479893 15 1 0 0.251822 0.152045 2.770214 16 1 0 0.625833 1.052753 -0.992607 17 16 0 4.065686 1.919495 -1.612527 18 8 0 3.116720 2.394768 -0.691755 19 8 0 4.493920 2.183502 -2.923609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347339 0.000000 3 C 2.453008 1.477825 0.000000 4 C 2.440670 2.837047 2.497437 0.000000 5 C 1.464415 2.440898 2.838026 1.347471 0.000000 6 H 1.087853 2.136946 3.461430 3.388380 2.187805 7 H 2.139787 1.087531 2.195763 3.920853 3.450191 8 H 3.450445 3.922152 3.449807 1.087855 2.140258 9 H 2.187997 3.389176 3.911744 2.137018 1.087736 10 C 2.838114 2.497145 1.489290 1.475554 2.452188 11 C 4.101790 3.666690 2.481185 2.461417 3.633505 12 H 4.769086 4.064263 2.759124 3.463301 4.542607 13 C 3.650523 2.479575 1.351608 3.685499 4.119459 14 H 4.034640 2.760986 2.145855 4.574731 4.782481 15 H 4.554525 3.479895 2.144017 4.076408 4.778375 16 H 4.761148 4.553368 3.482391 2.740055 4.014471 17 S 8.295794 7.881094 6.632181 6.326695 7.613460 18 O 7.468017 7.036109 5.704898 5.430304 6.759270 19 O 9.162896 8.887610 7.736223 7.119696 8.372908 6 7 8 9 10 6 H 0.000000 7 H 2.515740 0.000000 8 H 4.312012 5.006598 0.000000 9 H 2.468403 4.312912 2.516181 0.000000 10 C 3.911747 3.447812 2.192881 3.460136 0.000000 11 C 5.148618 4.490376 2.724258 4.556700 1.334279 12 H 5.804397 4.693553 3.794699 5.526562 2.128577 13 C 4.573307 2.741504 4.511610 5.166391 2.497156 14 H 4.791301 2.609572 5.467418 5.791338 3.497168 15 H 5.538723 3.814978 4.707194 5.811750 2.775967 16 H 5.768444 5.442110 2.586853 4.771108 2.129854 17 S 9.300750 8.596192 5.978830 8.321235 5.567272 18 O 8.517512 7.796649 5.082555 7.488719 4.653910 19 O 10.117259 9.642594 6.646837 8.968422 6.556989 11 12 13 14 15 11 C 0.000000 12 H 1.079827 0.000000 13 C 3.051308 2.894379 0.000000 14 H 4.105863 3.869874 1.079947 0.000000 15 H 2.910398 2.528627 1.081098 1.804862 0.000000 16 H 1.079595 1.802064 4.108677 5.173028 3.887156 17 S 4.254429 3.955482 6.740336 7.693288 6.072714 18 O 3.412367 3.186486 5.750494 6.729675 5.022218 19 O 5.284665 5.135877 7.984305 8.961800 7.385244 16 17 18 19 16 H 0.000000 17 S 3.601129 0.000000 18 O 2.845353 1.405077 0.000000 19 O 4.468720 1.404286 2.631061 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 -4.089511 0.780190 -0.438125 2 6 0 -3.712872 -0.502215 -0.608128 3 6 0 -2.430342 -0.985590 -0.055467 4 6 0 -1.942683 1.387383 0.551477 5 6 0 -3.215338 1.723078 0.262798 6 1 0 -5.035332 1.163602 -0.814745 7 1 0 -4.326297 -1.228673 -1.136042 8 1 0 -1.261790 2.058911 1.069996 9 1 0 -3.638050 2.688241 0.532881 10 6 0 -1.403978 0.074092 0.148584 11 6 0 -0.104278 -0.122411 -0.080476 12 1 0 0.306143 -1.069351 -0.398099 13 6 0 -2.232596 -2.277352 0.289626 14 1 0 -2.971985 -3.051855 0.149147 15 1 0 -1.318478 -2.636465 0.741512 16 1 0 0.645319 0.644640 0.043066 17 16 0 4.148903 -0.158205 -0.177084 18 8 0 3.178226 -0.400908 0.809386 19 8 0 5.072726 0.838305 -0.531400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2668692 0.2639175 0.2438585 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 300.6619941515 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000899 -0.000053 0.000064 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111312834389E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000893893 -0.000197775 -0.000258179 2 6 0.001457827 0.001534932 0.000555976 3 6 0.006297612 0.000086587 0.012303531 4 6 -0.001267504 -0.000961870 -0.000400514 5 6 0.000399671 0.000340672 0.000358971 6 1 -0.000097512 0.000189789 0.000255447 7 1 -0.000378612 0.000675925 0.000627441 8 1 0.000062624 -0.000281123 -0.000391882 9 1 0.000100400 -0.000108329 -0.000132011 10 6 -0.006095717 -0.001899088 0.003372444 11 6 0.005481774 0.001791221 -0.000692460 12 1 0.000454120 -0.000123520 -0.000020735 13 6 -0.006688781 -0.001798125 -0.013482560 14 1 -0.000315916 0.000458091 -0.001202129 15 1 -0.000922087 -0.000517370 -0.000791299 16 1 0.000423978 0.000983511 0.000198672 17 16 0.000254274 0.000267405 0.000129766 18 8 -0.000058970 -0.000445530 -0.000426695 19 8 -0.000001076 0.000004597 -0.000003785 ------------------------------------------------------------------- Cartesian Forces: Max 0.013482560 RMS 0.003027039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017429408 RMS 0.002150987 Search for a local minimum. Step number 40 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 40 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01246775 RMS(Int)= 0.00001071 Iteration 2 RMS(Cart)= 0.00001832 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54610 -0.00062 0.00000 -0.00177 -0.00177 2.54433 R2 2.76734 -0.00034 0.00000 -0.00098 -0.00098 2.76636 R3 2.05574 -0.00005 0.00000 -0.00015 -0.00015 2.05559 R4 2.79268 -0.00264 0.00000 -0.00756 -0.00756 2.78512 R5 2.05514 -0.00015 0.00000 -0.00042 -0.00042 2.05471 R6 2.81435 -0.00158 0.00000 -0.00454 -0.00454 2.80981 R7 2.55417 -0.01743 0.00000 -0.05000 -0.05000 2.50417 R8 2.54635 -0.00082 0.00000 -0.00236 -0.00236 2.54399 R9 2.05575 0.00000 0.00000 0.00001 0.00001 2.05576 R10 2.78839 0.00057 0.00000 0.00163 0.00163 2.79003 R11 2.05552 -0.00004 0.00000 -0.00012 -0.00012 2.05540 R12 2.52142 0.00683 0.00000 0.01959 0.01959 2.54102 R13 2.04058 0.00045 0.00000 0.00129 0.00129 2.04187 R14 2.04014 0.00047 0.00000 0.00135 0.00135 2.04149 R15 6.02159 0.00010 0.00000 0.00028 0.00028 6.02187 R16 2.04080 -0.00114 0.00000 -0.00327 -0.00327 2.03753 R17 2.04298 -0.00115 0.00000 -0.00331 -0.00331 2.03967 R18 2.65521 0.00000 0.00000 -0.00001 -0.00001 2.65520 R19 2.65372 0.00000 0.00000 0.00001 0.00001 2.65373 A1 2.10175 0.00000 0.00000 0.00001 0.00000 2.10176 A2 2.13510 -0.00004 0.00000 -0.00011 -0.00011 2.13499 A3 2.04629 0.00004 0.00000 0.00011 0.00011 2.04640 A4 2.10219 0.00000 0.00000 0.00000 0.00000 2.10220 A5 2.14048 0.00009 0.00000 0.00026 0.00026 2.14074 A6 2.04043 -0.00009 0.00000 -0.00027 -0.00027 2.04016 A7 2.00049 0.00119 0.00000 0.00341 0.00341 2.00391 A8 2.13537 -0.00070 0.00000 -0.00200 -0.00200 2.13337 A9 2.14626 -0.00049 0.00000 -0.00142 -0.00142 2.14484 A10 2.14062 -0.00004 0.00000 -0.00012 -0.00012 2.14050 A11 2.10372 -0.00005 0.00000 -0.00015 -0.00015 2.10357 A12 2.03874 0.00010 0.00000 0.00028 0.00028 2.03901 A13 2.10126 -0.00013 0.00000 -0.00036 -0.00037 2.10090 A14 2.04674 0.00009 0.00000 0.00025 0.00025 2.04699 A15 2.13519 0.00004 0.00000 0.00011 0.00011 2.13530 A16 2.00325 -0.00044 0.00000 -0.00127 -0.00127 2.00197 A17 2.14479 0.00002 0.00000 0.00005 0.00005 2.14484 A18 2.13362 0.00043 0.00000 0.00122 0.00122 2.13484 A19 2.15301 0.00018 0.00000 0.00053 0.00053 2.15354 A20 2.15562 0.00021 0.00000 0.00061 0.00061 2.15623 A21 1.97449 -0.00040 0.00000 -0.00114 -0.00114 1.97335 A22 1.61797 0.00026 0.00000 0.00073 0.00073 1.61870 A23 2.15560 -0.00046 0.00000 -0.00131 -0.00131 2.15429 A24 2.15064 -0.00043 0.00000 -0.00123 -0.00123 2.14942 A25 1.97692 0.00088 0.00000 0.00254 0.00254 1.97946 A26 2.42521 -0.00001 0.00000 -0.00003 -0.00003 2.42518 A27 1.97454 0.00089 0.00000 0.00255 0.00255 1.97709 D1 0.03139 -0.00029 0.00000 -0.00082 -0.00082 0.03057 D2 -3.12459 -0.00031 0.00000 -0.00089 -0.00089 -3.12548 D3 -3.12018 -0.00011 0.00000 -0.00031 -0.00031 -3.12049 D4 0.00703 -0.00013 0.00000 -0.00038 -0.00038 0.00665 D5 0.19094 -0.00040 0.00000 -0.00114 -0.00114 0.18980 D6 -2.95036 -0.00012 0.00000 -0.00034 -0.00034 -2.95070 D7 -2.94118 -0.00057 0.00000 -0.00162 -0.00162 -2.94280 D8 0.20071 -0.00029 0.00000 -0.00082 -0.00082 0.19989 D9 -0.42815 0.00068 0.00000 0.00195 0.00195 -0.42620 D10 2.66517 0.00060 0.00000 0.00173 0.00173 2.66690 D11 2.72702 0.00070 0.00000 0.00202 0.00202 2.72904 D12 -0.46284 0.00063 0.00000 0.00179 0.00179 -0.46104 D13 0.60170 -0.00097 0.00000 -0.00278 -0.00278 0.59892 D14 -2.48168 -0.00099 0.00000 -0.00285 -0.00285 -2.48453 D15 -2.49129 -0.00089 0.00000 -0.00254 -0.00254 -2.49382 D16 0.70852 -0.00091 0.00000 -0.00261 -0.00261 0.70591 D17 0.04802 -0.00011 0.00000 -0.00032 -0.00032 0.04770 D18 -3.08544 -0.00003 0.00000 -0.00009 -0.00009 -3.08553 D19 3.13730 -0.00015 0.00000 -0.00043 -0.00043 3.13688 D20 0.00385 -0.00007 0.00000 -0.00020 -0.00020 0.00364 D21 3.14112 0.00034 0.00000 0.00099 0.00099 -3.14108 D22 -0.00078 0.00005 0.00000 0.00014 0.00014 -0.00063 D23 0.01618 0.00019 0.00000 0.00055 0.00055 0.01673 D24 -3.12572 -0.00010 0.00000 -0.00029 -0.00029 -3.12601 D25 -0.41418 0.00079 0.00000 0.00226 0.00226 -0.41192 D26 2.66962 0.00080 0.00000 0.00228 0.00228 2.67190 D27 2.74312 0.00065 0.00000 0.00185 0.00185 2.74497 D28 -0.45627 0.00065 0.00000 0.00188 0.00188 -0.45439 D29 -0.03683 0.00021 0.00000 0.00059 0.00059 -0.03623 D30 3.11709 0.00043 0.00000 0.00123 0.00123 3.11832 D31 -3.11592 0.00021 0.00000 0.00061 0.00061 -3.11532 D32 0.03800 0.00043 0.00000 0.00125 0.00125 0.03924 D33 -2.70511 -0.00061 0.00000 -0.00174 -0.00174 -2.70684 D34 0.42531 -0.00080 0.00000 -0.00231 -0.00231 0.42300 D35 -1.90244 -0.00051 0.00000 -0.00145 -0.00145 -1.90389 D36 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 Item Value Threshold Converged? Maximum Force 0.017429 0.000450 NO RMS Force 0.002151 0.000300 NO Maximum Displacement 0.048882 0.001800 NO RMS Displacement 0.012467 0.001200 NO Predicted change in Energy=-2.824579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.422317 -1.056017 0.373355 2 6 0 -2.479433 -1.390388 1.274447 3 6 0 -1.278116 -0.553555 1.443871 4 6 0 -2.063648 0.757610 -0.528284 5 6 0 -3.249545 0.122467 -0.477708 6 1 0 -4.329452 -1.640514 0.236547 7 1 0 -2.563499 -2.265434 1.914342 8 1 0 -1.894492 1.636199 -1.147083 9 1 0 -4.111139 0.451912 -1.054034 10 6 0 -0.914508 0.263953 0.256311 11 6 0 0.358409 0.481386 -0.118502 12 1 0 1.211635 0.108267 0.429489 13 6 0 -0.612612 -0.495841 2.588333 14 1 0 -0.871135 -1.081378 3.456008 15 1 0 0.238465 0.149388 2.744346 16 1 0 0.633971 1.056013 -0.990818 17 16 0 4.076802 1.922870 -1.611566 18 8 0 3.125604 2.395981 -0.691993 19 8 0 4.506146 2.187977 -2.922070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346403 0.000000 3 C 2.448687 1.473824 0.000000 4 C 2.438889 2.834893 2.495117 0.000000 5 C 1.463894 2.439642 2.834785 1.346223 0.000000 6 H 1.087772 2.135970 3.456842 3.386714 2.187341 7 H 2.138901 1.087307 2.191821 3.918554 3.448860 8 H 3.448770 3.919974 3.447896 1.087862 2.139069 9 H 2.187640 3.387973 3.908518 2.135904 1.087672 10 C 2.836393 2.494482 1.486885 1.476418 2.451775 11 C 4.110891 3.673853 2.488037 2.471959 3.643513 12 H 4.778307 4.072334 2.768725 3.473680 4.552508 13 C 3.621376 2.451842 1.325149 3.659228 4.091006 14 H 4.001490 2.727878 2.119653 4.547367 4.751863 15 H 4.525033 3.452316 2.117873 4.047193 4.748534 16 H 4.772328 4.561753 3.489197 2.753204 4.026970 17 S 8.309661 7.892464 6.644060 6.343221 7.629053 18 O 7.478404 7.044141 5.714405 5.444207 6.771802 19 O 9.178444 8.900212 7.748233 7.137110 8.389992 6 7 8 9 10 6 H 0.000000 7 H 2.514778 0.000000 8 H 4.310488 5.004261 0.000000 9 H 2.468098 4.311661 2.514899 0.000000 10 C 3.910144 3.444711 2.193843 3.459883 0.000000 11 C 5.157961 4.496112 2.732606 4.566503 1.344648 12 H 5.813699 4.700093 3.803706 5.536321 2.138857 13 C 4.544895 2.718765 4.488000 5.138557 2.471184 14 H 4.757890 2.577367 5.442512 5.760997 3.471290 15 H 5.509871 3.790947 4.680100 5.782584 2.744593 16 H 5.780420 5.449383 2.598877 4.783828 2.140205 17 S 9.315489 8.606249 5.996189 8.337682 5.581590 18 O 8.528384 7.803055 5.097621 7.502061 4.665547 19 O 10.134199 9.654202 6.665073 8.986716 6.571716 11 12 13 14 15 11 C 0.000000 12 H 1.080512 0.000000 13 C 3.037237 2.890229 0.000000 14 H 4.090371 3.861736 1.078216 0.000000 15 H 2.884530 2.511437 1.079349 1.803458 0.000000 16 H 1.080308 1.802551 4.095429 5.158299 3.863916 17 S 4.258352 3.958267 6.743880 7.693368 6.070588 18 O 3.413493 3.186634 5.753037 6.728437 5.019082 19 O 5.289250 5.139255 7.985555 8.960118 7.380868 16 17 18 19 16 H 0.000000 17 S 3.604144 0.000000 18 O 2.844828 1.405072 0.000000 19 O 4.472674 1.404292 2.631046 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 -4.096122 0.770067 -0.438052 2 6 0 -3.715792 -0.510931 -0.602959 3 6 0 -2.433980 -0.986224 -0.052312 4 6 0 -1.951952 1.387506 0.546573 5 6 0 -3.224430 1.718447 0.257443 6 1 0 -5.043835 1.148541 -0.814674 7 1 0 -4.327573 -1.241875 -1.126104 8 1 0 -1.272663 2.062922 1.062154 9 1 0 -3.649577 2.683514 0.523763 10 6 0 -1.410057 0.073018 0.148727 11 6 0 -0.099887 -0.125079 -0.079943 12 1 0 0.312152 -1.073146 -0.394423 13 6 0 -2.237002 -2.251482 0.288778 14 1 0 -2.974696 -3.025653 0.150877 15 1 0 -1.322560 -2.605784 0.739619 16 1 0 0.650226 0.642627 0.042633 17 16 0 4.157250 -0.159202 -0.175783 18 8 0 3.184377 -0.398109 0.809441 19 8 0 5.081604 0.836129 -0.532046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2905752 0.2629599 0.2432542 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 300.8281649980 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001429 0.000067 -0.000133 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110776902217E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377882 -0.000551647 -0.000758022 2 6 -0.002022886 -0.001163205 -0.000697788 3 6 -0.007567578 -0.000298240 -0.015226872 4 6 0.001625428 -0.000196873 -0.000301682 5 6 -0.000833731 0.000017904 0.000182372 6 1 -0.000234395 0.000164038 0.000214530 7 1 -0.000576393 0.000296897 0.000694464 8 1 0.000190892 -0.000278692 -0.000395738 9 1 -0.000000495 -0.000103699 -0.000182987 10 6 0.005811484 0.001910338 -0.004211620 11 6 -0.006605037 -0.000070048 0.002562505 12 1 -0.000634984 -0.000030658 -0.000190725 13 6 0.010027894 -0.000256705 0.015233861 14 1 0.000185787 -0.000298288 0.001558931 15 1 0.001200361 0.000495812 0.000938150 16 1 -0.000375941 0.000541085 0.000879640 17 16 0.000259385 0.000266955 0.000110563 18 8 -0.000070130 -0.000447313 -0.000414535 19 8 -0.000001780 0.000002338 0.000004952 ------------------------------------------------------------------- Cartesian Forces: Max 0.015233861 RMS 0.003618579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021042967 RMS 0.002565048 Search for a local minimum. Step number 41 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 41 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01148595 RMS(Int)= 0.00000751 Iteration 2 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54433 0.00080 0.00000 0.00189 0.00189 2.54622 R2 2.76636 0.00035 0.00000 0.00084 0.00084 2.76719 R3 2.05559 0.00008 0.00000 0.00019 0.00019 2.05578 R4 2.78512 0.00314 0.00000 0.00747 0.00747 2.79259 R5 2.05471 0.00021 0.00000 0.00051 0.00051 2.05522 R6 2.80981 0.00195 0.00000 0.00464 0.00464 2.81445 R7 2.50417 0.02104 0.00000 0.05000 0.05000 2.55417 R8 2.54399 0.00104 0.00000 0.00246 0.00246 2.54645 R9 2.05576 0.00003 0.00000 0.00007 0.00007 2.05583 R10 2.79003 -0.00067 0.00000 -0.00159 -0.00159 2.78844 R11 2.05540 0.00007 0.00000 0.00016 0.00016 2.05556 R12 2.54102 -0.00781 0.00000 -0.01856 -0.01856 2.52245 R13 2.04187 -0.00053 0.00000 -0.00126 -0.00126 2.04061 R14 2.04149 -0.00052 0.00000 -0.00123 -0.00123 2.04025 R15 6.02187 0.00009 0.00000 0.00021 0.00021 6.02208 R16 2.03753 0.00137 0.00000 0.00326 0.00326 2.04079 R17 2.03967 0.00138 0.00000 0.00328 0.00328 2.04295 R18 2.65520 0.00001 0.00000 0.00002 0.00002 2.65522 R19 2.65373 0.00000 0.00000 -0.00001 -0.00001 2.65372 A1 2.10176 0.00005 0.00000 0.00011 0.00011 2.10187 A2 2.13499 0.00000 0.00000 -0.00001 -0.00001 2.13498 A3 2.04640 -0.00004 0.00000 -0.00010 -0.00010 2.04630 A4 2.10220 0.00020 0.00000 0.00048 0.00049 2.10268 A5 2.14074 -0.00025 0.00000 -0.00058 -0.00059 2.14016 A6 2.04016 0.00004 0.00000 0.00010 0.00010 2.04026 A7 2.00391 -0.00108 0.00000 -0.00257 -0.00256 2.00134 A8 2.13337 0.00060 0.00000 0.00143 0.00143 2.13480 A9 2.14484 0.00047 0.00000 0.00111 0.00111 2.14595 A10 2.14050 -0.00008 0.00000 -0.00018 -0.00018 2.14032 A11 2.10357 0.00026 0.00000 0.00061 0.00061 2.10417 A12 2.03901 -0.00018 0.00000 -0.00042 -0.00042 2.03859 A13 2.10090 0.00020 0.00000 0.00049 0.00048 2.10138 A14 2.04699 -0.00011 0.00000 -0.00026 -0.00026 2.04673 A15 2.13530 -0.00009 0.00000 -0.00022 -0.00022 2.13508 A16 2.00197 0.00082 0.00000 0.00196 0.00196 2.00393 A17 2.14484 -0.00009 0.00000 -0.00021 -0.00021 2.14464 A18 2.13484 -0.00073 0.00000 -0.00173 -0.00173 2.13311 A19 2.15354 -0.00013 0.00000 -0.00031 -0.00031 2.15323 A20 2.15623 -0.00021 0.00000 -0.00050 -0.00050 2.15573 A21 1.97335 0.00034 0.00000 0.00080 0.00080 1.97415 A22 1.61870 0.00024 0.00000 0.00057 0.00057 1.61927 A23 2.15429 0.00054 0.00000 0.00128 0.00128 2.15557 A24 2.14942 0.00056 0.00000 0.00133 0.00133 2.15075 A25 1.97946 -0.00110 0.00000 -0.00261 -0.00261 1.97685 A26 2.42518 -0.00001 0.00000 -0.00002 -0.00002 2.42516 A27 1.97709 0.00089 0.00000 0.00211 0.00211 1.97919 D1 0.03057 0.00013 0.00000 0.00032 0.00032 0.03088 D2 -3.12548 0.00001 0.00000 0.00002 0.00002 -3.12546 D3 -3.12049 0.00012 0.00000 0.00029 0.00029 -3.12020 D4 0.00665 0.00000 0.00000 -0.00001 -0.00001 0.00663 D5 0.18980 -0.00026 0.00000 -0.00063 -0.00063 0.18917 D6 -2.95070 -0.00027 0.00000 -0.00065 -0.00065 -2.95135 D7 -2.94280 -0.00025 0.00000 -0.00060 -0.00060 -2.94340 D8 0.19989 -0.00026 0.00000 -0.00062 -0.00062 0.19927 D9 -0.42620 0.00082 0.00000 0.00195 0.00195 -0.42425 D10 2.66690 0.00062 0.00000 0.00146 0.00146 2.66836 D11 2.72904 0.00094 0.00000 0.00224 0.00223 2.73127 D12 -0.46104 0.00074 0.00000 0.00175 0.00175 -0.45929 D13 0.59892 -0.00100 0.00000 -0.00238 -0.00237 0.59655 D14 -2.48453 -0.00112 0.00000 -0.00267 -0.00267 -2.48719 D15 -2.49382 -0.00080 0.00000 -0.00190 -0.00190 -2.49572 D16 0.70591 -0.00092 0.00000 -0.00219 -0.00219 0.70373 D17 0.04770 0.00000 0.00000 0.00000 0.00000 0.04770 D18 -3.08553 0.00007 0.00000 0.00016 0.00016 -3.08538 D19 3.13688 -0.00026 0.00000 -0.00063 -0.00063 3.13625 D20 0.00364 -0.00020 0.00000 -0.00047 -0.00047 0.00317 D21 -3.14108 -0.00006 0.00000 -0.00015 -0.00014 -3.14122 D22 -0.00063 -0.00005 0.00000 -0.00013 -0.00013 -0.00076 D23 0.01673 -0.00011 0.00000 -0.00026 -0.00026 0.01647 D24 -3.12601 -0.00010 0.00000 -0.00025 -0.00025 -3.12626 D25 -0.41192 0.00039 0.00000 0.00092 0.00092 -0.41100 D26 2.67190 0.00053 0.00000 0.00127 0.00127 2.67317 D27 2.74497 0.00034 0.00000 0.00081 0.00081 2.74578 D28 -0.45439 0.00048 0.00000 0.00115 0.00115 -0.45324 D29 -0.03623 0.00033 0.00000 0.00077 0.00077 -0.03546 D30 3.11832 0.00052 0.00000 0.00125 0.00125 3.11957 D31 -3.11532 0.00014 0.00000 0.00033 0.00034 -3.11498 D32 0.03924 0.00034 0.00000 0.00081 0.00081 0.04005 D33 -2.70684 -0.00061 0.00000 -0.00145 -0.00145 -2.70830 D34 0.42300 -0.00080 0.00000 -0.00189 -0.00189 0.42111 D35 -1.90389 -0.00050 0.00000 -0.00118 -0.00118 -1.90507 D36 2.18885 0.00000 0.00000 0.00001 0.00001 2.18886 Item Value Threshold Converged? Maximum Force 0.021043 0.000450 NO RMS Force 0.002565 0.000300 NO Maximum Displacement 0.042426 0.001800 NO RMS Displacement 0.011488 0.001200 NO Predicted change in Energy=-2.691584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.424828 -1.054591 0.366429 2 6 0 -2.483197 -1.390887 1.269609 3 6 0 -1.277131 -0.554464 1.441726 4 6 0 -2.060618 0.757868 -0.534172 5 6 0 -3.248531 0.123617 -0.485055 6 1 0 -4.333038 -1.637338 0.228491 7 1 0 -2.570531 -2.265939 1.909515 8 1 0 -1.889545 1.635849 -1.153372 9 1 0 -4.108744 0.454016 -1.063053 10 6 0 -0.913561 0.264352 0.251979 11 6 0 0.349986 0.481239 -0.119727 12 1 0 1.202623 0.108620 0.428207 13 6 0 -0.598036 -0.497303 2.608948 14 1 0 -0.856697 -1.083264 3.478440 15 1 0 0.255495 0.147140 2.766798 16 1 0 0.624660 1.056477 -0.991113 17 16 0 4.071706 1.922660 -1.612313 18 8 0 3.118456 2.394483 -0.694188 19 8 0 4.502668 2.188361 -2.922158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347404 0.000000 3 C 2.453364 1.477777 0.000000 4 C 2.440730 2.837138 2.498048 0.000000 5 C 1.464336 2.440964 2.838785 1.347526 0.000000 6 H 1.087873 2.136955 3.461665 3.388593 2.187754 7 H 2.139697 1.087577 2.195645 3.921101 3.450164 8 H 3.450414 3.922295 3.450661 1.087900 2.140173 9 H 2.187934 3.389304 3.912670 2.137021 1.087755 10 C 2.838868 2.497828 1.489342 1.475578 2.452572 11 C 4.104186 3.669065 2.481597 2.461564 3.634651 12 H 4.771811 4.067155 2.759724 3.463588 4.543902 13 C 3.651056 2.479144 1.351608 3.686978 4.121107 14 H 4.034939 2.760266 2.145832 4.576052 4.784007 15 H 4.555294 3.479588 2.144062 4.078452 4.780512 16 H 4.764229 4.556230 3.482907 2.740196 4.015960 17 S 8.305268 7.889983 6.638776 6.334392 7.621886 18 O 7.472322 7.040174 5.707854 5.433868 6.763069 19 O 9.174789 8.898553 7.744201 7.129201 8.383540 6 7 8 9 10 6 H 0.000000 7 H 2.515435 0.000000 8 H 4.312071 5.006893 0.000000 9 H 2.468229 4.312820 2.515896 0.000000 10 C 3.912774 3.448963 2.192843 3.460415 0.000000 11 C 5.151732 4.493799 2.723425 4.557508 1.334825 12 H 5.807909 4.697818 3.794118 5.527547 2.129212 13 C 4.573456 2.740076 4.513689 5.168527 2.496993 14 H 4.791045 2.607196 5.469373 5.793462 3.497049 15 H 5.539133 3.813700 4.710115 5.814509 2.775742 16 H 5.772594 5.446222 2.585193 4.772132 2.130461 17 S 9.311384 8.606216 5.985766 8.329367 5.574806 18 O 8.522423 7.801499 5.085907 7.492256 4.657237 19 O 10.130759 9.654844 6.655394 8.978900 6.566011 11 12 13 14 15 11 C 0.000000 12 H 1.079846 0.000000 13 C 3.049911 2.892256 0.000000 14 H 4.104943 3.868501 1.079941 0.000000 15 H 2.907331 2.523399 1.081082 1.804799 0.000000 16 H 1.079656 1.801928 4.107269 5.172022 3.883950 17 S 4.261069 3.960568 6.744016 7.696785 6.073923 18 O 3.413932 3.186748 5.751995 6.731076 5.022501 19 O 5.292698 5.142040 7.988937 8.966269 7.387102 16 17 18 19 16 H 0.000000 17 S 3.608087 0.000000 18 O 2.845602 1.405082 0.000000 19 O 4.477616 1.404286 2.631042 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 -4.094363 0.778052 -0.436153 2 6 0 -3.716941 -0.504433 -0.604326 3 6 0 -2.432110 -0.985718 -0.055328 4 6 0 -1.945771 1.389275 0.547271 5 6 0 -3.219139 1.723522 0.259799 6 1 0 -5.041965 1.159422 -0.810417 7 1 0 -4.331888 -1.232716 -1.128031 8 1 0 -1.264588 2.062814 1.062886 9 1 0 -3.641826 2.689233 0.528031 10 6 0 -1.406638 0.075060 0.147892 11 6 0 -0.105963 -0.121532 -0.078719 12 1 0 0.305424 -1.068657 -0.394604 13 6 0 -2.231800 -2.277461 0.288357 14 1 0 -2.970651 -3.052753 0.149456 15 1 0 -1.316150 -2.635781 0.737723 16 1 0 0.643523 0.645477 0.046278 17 16 0 4.153828 -0.158588 -0.176285 18 8 0 3.179395 -0.397313 0.807456 19 8 0 5.079759 0.836036 -0.530396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2699034 0.2633899 0.2433739 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 300.5982187226 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000902 -0.000051 0.000067 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111931879255E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000950425 -0.000201024 -0.000217281 2 6 0.001428512 0.001535706 0.000487513 3 6 0.006248753 0.000164106 0.012163681 4 6 -0.001243107 -0.000959492 -0.000305940 5 6 0.000457692 0.000378775 0.000408005 6 1 -0.000086327 0.000189206 0.000251987 7 1 -0.000363818 0.000668934 0.000600817 8 1 0.000069623 -0.000303365 -0.000398556 9 1 0.000114424 -0.000124040 -0.000147076 10 6 -0.005530944 -0.001897758 0.003144581 11 6 0.004898842 0.001766926 -0.000488246 12 1 0.000400823 -0.000119834 -0.000016979 13 6 -0.006690975 -0.001754261 -0.013391924 14 1 -0.000301715 0.000439194 -0.001201481 15 1 -0.000918217 -0.000512933 -0.000786888 16 1 0.000382338 0.000907738 0.000196260 17 16 0.000249264 0.000265493 0.000128168 18 8 -0.000064969 -0.000447452 -0.000423405 19 8 -0.000000623 0.000004082 -0.000003233 ------------------------------------------------------------------- Cartesian Forces: Max 0.013391924 RMS 0.002964377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017334140 RMS 0.002114283 Search for a local minimum. Step number 42 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 42 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 ITU= 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01222957 RMS(Int)= 0.00001062 Iteration 2 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54622 -0.00071 0.00000 -0.00205 -0.00205 2.54417 R2 2.76719 -0.00037 0.00000 -0.00107 -0.00107 2.76612 R3 2.05578 -0.00006 0.00000 -0.00018 -0.00018 2.05560 R4 2.79259 -0.00266 0.00000 -0.00767 -0.00766 2.78493 R5 2.05522 -0.00016 0.00000 -0.00045 -0.00045 2.05477 R6 2.81445 -0.00169 0.00000 -0.00488 -0.00488 2.80957 R7 2.55417 -0.01733 0.00000 -0.05000 -0.05000 2.50417 R8 2.54645 -0.00090 0.00000 -0.00261 -0.00261 2.54385 R9 2.05583 -0.00001 0.00000 -0.00002 -0.00002 2.05581 R10 2.78844 0.00044 0.00000 0.00128 0.00128 2.78972 R11 2.05556 -0.00005 0.00000 -0.00014 -0.00014 2.05541 R12 2.52245 0.00611 0.00000 0.01762 0.01762 2.54007 R13 2.04061 0.00040 0.00000 0.00117 0.00117 2.04178 R14 2.04025 0.00042 0.00000 0.00122 0.00122 2.04147 R15 6.02208 0.00009 0.00000 0.00025 0.00025 6.02233 R16 2.04079 -0.00113 0.00000 -0.00327 -0.00327 2.03752 R17 2.04295 -0.00115 0.00000 -0.00330 -0.00330 2.03964 R18 2.65522 0.00000 0.00000 -0.00001 -0.00001 2.65521 R19 2.65372 0.00000 0.00000 0.00001 0.00001 2.65373 A1 2.10187 0.00000 0.00000 -0.00001 -0.00001 2.10186 A2 2.13498 -0.00004 0.00000 -0.00011 -0.00011 2.13487 A3 2.04630 0.00004 0.00000 0.00012 0.00012 2.04642 A4 2.10268 -0.00001 0.00000 -0.00003 -0.00003 2.10265 A5 2.14016 0.00010 0.00000 0.00028 0.00028 2.14043 A6 2.04026 -0.00008 0.00000 -0.00024 -0.00024 2.04001 A7 2.00134 0.00117 0.00000 0.00336 0.00336 2.00471 A8 2.13480 -0.00068 0.00000 -0.00195 -0.00195 2.13285 A9 2.14595 -0.00049 0.00000 -0.00142 -0.00142 2.14453 A10 2.14032 -0.00003 0.00000 -0.00009 -0.00009 2.14022 A11 2.10417 -0.00006 0.00000 -0.00019 -0.00019 2.10398 A12 2.03859 0.00010 0.00000 0.00029 0.00029 2.03888 A13 2.10138 -0.00013 0.00000 -0.00037 -0.00037 2.10101 A14 2.04673 0.00009 0.00000 0.00026 0.00026 2.04698 A15 2.13508 0.00004 0.00000 0.00011 0.00011 2.13519 A16 2.00393 -0.00041 0.00000 -0.00120 -0.00120 2.00273 A17 2.14464 0.00000 0.00000 0.00001 0.00001 2.14464 A18 2.13311 0.00041 0.00000 0.00119 0.00119 2.13430 A19 2.15323 0.00017 0.00000 0.00048 0.00048 2.15371 A20 2.15573 0.00019 0.00000 0.00056 0.00056 2.15629 A21 1.97415 -0.00036 0.00000 -0.00104 -0.00104 1.97312 A22 1.61927 0.00022 0.00000 0.00065 0.00065 1.61992 A23 2.15557 -0.00045 0.00000 -0.00131 -0.00131 2.15426 A24 2.15075 -0.00043 0.00000 -0.00123 -0.00123 2.14952 A25 1.97685 0.00088 0.00000 0.00254 0.00254 1.97938 A26 2.42516 -0.00001 0.00000 -0.00003 -0.00003 2.42514 A27 1.97919 0.00088 0.00000 0.00253 0.00253 1.98172 D1 0.03088 -0.00028 0.00000 -0.00080 -0.00080 0.03009 D2 -3.12546 -0.00030 0.00000 -0.00085 -0.00085 -3.12631 D3 -3.12020 -0.00011 0.00000 -0.00032 -0.00032 -3.12052 D4 0.00663 -0.00013 0.00000 -0.00037 -0.00037 0.00626 D5 0.18917 -0.00038 0.00000 -0.00111 -0.00111 0.18806 D6 -2.95135 -0.00014 0.00000 -0.00039 -0.00039 -2.95174 D7 -2.94340 -0.00054 0.00000 -0.00156 -0.00156 -2.94496 D8 0.19927 -0.00029 0.00000 -0.00085 -0.00085 0.19842 D9 -0.42425 0.00066 0.00000 0.00190 0.00190 -0.42235 D10 2.66836 0.00061 0.00000 0.00176 0.00176 2.67012 D11 2.73127 0.00067 0.00000 0.00195 0.00195 2.73322 D12 -0.45929 0.00062 0.00000 0.00180 0.00180 -0.45749 D13 0.59655 -0.00093 0.00000 -0.00269 -0.00269 0.59386 D14 -2.48719 -0.00096 0.00000 -0.00277 -0.00277 -2.48996 D15 -2.49572 -0.00088 0.00000 -0.00253 -0.00252 -2.49825 D16 0.70373 -0.00090 0.00000 -0.00261 -0.00261 0.70112 D17 0.04770 -0.00011 0.00000 -0.00030 -0.00030 0.04739 D18 -3.08538 -0.00005 0.00000 -0.00014 -0.00014 -3.08552 D19 3.13625 -0.00011 0.00000 -0.00033 -0.00033 3.13592 D20 0.00317 -0.00006 0.00000 -0.00016 -0.00016 0.00301 D21 -3.14122 0.00031 0.00000 0.00089 0.00089 -3.14033 D22 -0.00076 0.00005 0.00000 0.00014 0.00014 -0.00062 D23 0.01647 0.00018 0.00000 0.00052 0.00052 0.01699 D24 -3.12626 -0.00008 0.00000 -0.00023 -0.00023 -3.12649 D25 -0.41100 0.00076 0.00000 0.00220 0.00220 -0.40880 D26 2.67317 0.00078 0.00000 0.00224 0.00224 2.67540 D27 2.74578 0.00064 0.00000 0.00186 0.00185 2.74763 D28 -0.45324 0.00066 0.00000 0.00189 0.00189 -0.45135 D29 -0.03546 0.00020 0.00000 0.00057 0.00057 -0.03489 D30 3.11957 0.00038 0.00000 0.00111 0.00111 3.12068 D31 -3.11498 0.00020 0.00000 0.00057 0.00057 -3.11442 D32 0.04005 0.00038 0.00000 0.00110 0.00110 0.04115 D33 -2.70830 -0.00062 0.00000 -0.00180 -0.00180 -2.71010 D34 0.42111 -0.00079 0.00000 -0.00227 -0.00227 0.41884 D35 -1.90507 -0.00050 0.00000 -0.00144 -0.00144 -1.90651 D36 2.18886 0.00000 0.00000 0.00001 0.00001 2.18887 Item Value Threshold Converged? Maximum Force 0.017334 0.000450 NO RMS Force 0.002114 0.000300 NO Maximum Displacement 0.049113 0.001800 NO RMS Displacement 0.012229 0.001200 NO Predicted change in Energy=-2.774476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.424725 -1.055171 0.375579 2 6 0 -2.481805 -1.388891 1.276748 3 6 0 -1.278461 -0.554553 1.443174 4 6 0 -2.064443 0.754974 -0.530354 5 6 0 -3.250673 0.120713 -0.478600 6 1 0 -4.333149 -1.638268 0.241316 7 1 0 -2.567576 -2.261837 1.919332 8 1 0 -1.894922 1.632124 -1.151138 9 1 0 -4.111906 0.449530 -1.055838 10 6 0 -0.915688 0.263181 0.255670 11 6 0 0.356670 0.482917 -0.117902 12 1 0 1.210177 0.110793 0.430230 13 6 0 -0.610476 -0.498596 2.586277 14 1 0 -0.868680 -1.083604 3.454399 15 1 0 0.242317 0.144696 2.740808 16 1 0 0.632004 1.059490 -0.988997 17 16 0 4.081950 1.925656 -1.611101 18 8 0 3.126498 2.395425 -0.694221 19 8 0 4.514022 2.192318 -2.920391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346318 0.000000 3 C 2.448842 1.473721 0.000000 4 C 2.438792 2.834777 2.495484 0.000000 5 C 1.463769 2.439531 2.835282 1.346145 0.000000 6 H 1.087779 2.135833 3.456880 3.386755 2.187247 7 H 2.138673 1.087339 2.191658 3.918578 3.448659 8 H 3.448582 3.919897 3.448483 1.087889 2.138862 9 H 2.187532 3.387916 3.909175 2.135774 1.087679 10 C 2.836846 2.494928 1.486762 1.476256 2.451858 11 C 4.111956 3.675003 2.487359 2.471016 3.643380 12 H 4.779621 4.073865 2.768043 3.472871 4.552500 13 C 3.621734 2.451400 1.325149 3.660443 4.092390 14 H 4.001663 2.727184 2.119632 4.548458 4.753183 15 H 4.525614 3.451985 2.117916 4.048961 4.750384 16 H 4.773982 4.563329 3.488619 2.752074 4.027032 17 S 8.317595 7.899922 6.649364 6.349540 7.635950 18 O 7.481283 7.046901 5.716160 5.446448 6.774150 19 O 9.188759 8.909692 7.754925 7.145239 8.399070 6 7 8 9 10 6 H 0.000000 7 H 2.514324 0.000000 8 H 4.310376 5.004316 0.000000 9 H 2.467885 4.311392 2.514484 0.000000 10 C 3.910851 3.445609 2.193629 3.459853 0.000000 11 C 5.159735 4.498356 2.730918 4.566071 1.344148 12 H 5.815786 4.703001 3.802211 5.536037 2.138456 13 C 4.544886 2.717365 4.489770 5.140423 2.470868 14 H 4.757531 2.575055 5.444200 5.762920 3.471009 15 H 5.510110 3.789686 4.682678 5.785041 2.744254 16 H 5.783106 5.452238 2.596065 4.783430 2.139778 17 S 9.324532 8.614827 6.001727 8.344252 5.587937 18 O 8.531837 7.806614 5.099613 7.504116 4.667764 19 O 10.146044 9.664960 6.672228 8.995582 6.579565 11 12 13 14 15 11 C 0.000000 12 H 1.080463 0.000000 13 C 3.035016 2.886984 0.000000 14 H 4.088619 3.859252 1.078211 0.000000 15 H 2.880919 2.505330 1.079333 1.803398 0.000000 16 H 1.080301 1.802363 4.093161 5.156420 3.860071 17 S 4.264839 3.963311 6.746395 7.695691 6.070726 18 O 3.414934 3.186882 5.753433 6.728754 5.018337 19 O 5.297129 5.145366 7.989048 8.963430 7.381693 16 17 18 19 16 H 0.000000 17 S 3.611009 0.000000 18 O 2.845016 1.405077 0.000000 19 O 4.481478 1.404292 2.631028 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 -4.100181 0.768001 -0.436095 2 6 0 -3.719203 -0.512940 -0.599239 3 6 0 -2.435234 -0.986250 -0.052198 4 6 0 -1.954413 1.389178 0.542436 5 6 0 -3.227435 1.718774 0.254533 6 1 0 -5.049588 1.144550 -0.810396 7 1 0 -4.332483 -1.245594 -1.118288 8 1 0 -1.274773 2.066488 1.055120 9 1 0 -3.652460 2.684407 0.519013 10 6 0 -1.412297 0.073920 0.148054 11 6 0 -0.102185 -0.124174 -0.077996 12 1 0 0.310675 -1.072397 -0.390759 13 6 0 -2.235778 -2.251515 0.287423 14 1 0 -2.972919 -3.026461 0.150968 15 1 0 -1.319832 -2.605070 0.735756 16 1 0 0.647766 0.643455 0.045976 17 16 0 4.161403 -0.159607 -0.175006 18 8 0 3.184839 -0.394529 0.807529 19 8 0 5.087851 0.833825 -0.531128 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2938380 0.2625333 0.2428584 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 300.7916742651 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001404 0.000065 -0.000126 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111345048123E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464981 -0.000554574 -0.000806015 2 6 -0.001978297 -0.001234738 -0.000628524 3 6 -0.007712535 -0.000263514 -0.015166354 4 6 0.001584623 -0.000066931 -0.000305048 5 6 -0.000929584 0.000026110 0.000187918 6 1 -0.000239028 0.000158190 0.000205379 7 1 -0.000561603 0.000277835 0.000681385 8 1 0.000195035 -0.000278173 -0.000414770 9 1 -0.000003206 -0.000117521 -0.000203335 10 6 0.005291483 0.001760639 -0.004082634 11 6 -0.005948937 0.000089415 0.002384794 12 1 -0.000573990 -0.000038099 -0.000176523 13 6 0.010088765 -0.000265912 0.015308371 14 1 0.000203858 -0.000317439 0.001558827 15 1 0.001208138 0.000496522 0.000942542 16 1 -0.000336951 0.000510296 0.000810765 17 16 0.000254190 0.000264868 0.000110083 18 8 -0.000075646 -0.000449006 -0.000411764 19 8 -0.000001333 0.000002031 0.000004900 ------------------------------------------------------------------- Cartesian Forces: Max 0.015308371 RMS 0.003587373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021156751 RMS 0.002550017 Search for a local minimum. Step number 43 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 43 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 ITU= 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01137784 RMS(Int)= 0.00000743 Iteration 2 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54417 0.00092 0.00000 0.00217 0.00217 2.54634 R2 2.76612 0.00039 0.00000 0.00093 0.00093 2.76705 R3 2.05560 0.00009 0.00000 0.00021 0.00021 2.05582 R4 2.78493 0.00321 0.00000 0.00758 0.00758 2.79251 R5 2.05477 0.00022 0.00000 0.00053 0.00053 2.05530 R6 2.80957 0.00210 0.00000 0.00497 0.00498 2.81455 R7 2.50417 0.02116 0.00000 0.05000 0.05000 2.55417 R8 2.54385 0.00114 0.00000 0.00270 0.00270 2.54655 R9 2.05581 0.00004 0.00000 0.00010 0.00010 2.05591 R10 2.78972 -0.00052 0.00000 -0.00123 -0.00123 2.78849 R11 2.05541 0.00007 0.00000 0.00018 0.00018 2.05559 R12 2.54007 -0.00702 0.00000 -0.01659 -0.01659 2.52348 R13 2.04178 -0.00048 0.00000 -0.00113 -0.00113 2.04065 R14 2.04147 -0.00047 0.00000 -0.00110 -0.00110 2.04037 R15 6.02233 0.00008 0.00000 0.00019 0.00019 6.02252 R16 2.03752 0.00138 0.00000 0.00326 0.00326 2.04078 R17 2.03964 0.00139 0.00000 0.00327 0.00327 2.04292 R18 2.65521 0.00001 0.00000 0.00002 0.00002 2.65523 R19 2.65373 0.00000 0.00000 -0.00001 -0.00001 2.65372 A1 2.10186 0.00005 0.00000 0.00012 0.00012 2.10198 A2 2.13487 0.00000 0.00000 0.00000 0.00000 2.13487 A3 2.04642 -0.00005 0.00000 -0.00011 -0.00011 2.04630 A4 2.10265 0.00021 0.00000 0.00050 0.00050 2.10315 A5 2.14043 -0.00025 0.00000 -0.00059 -0.00059 2.13985 A6 2.04001 0.00004 0.00000 0.00008 0.00008 2.04010 A7 2.00471 -0.00108 0.00000 -0.00256 -0.00256 2.00215 A8 2.13285 0.00059 0.00000 0.00140 0.00140 2.13425 A9 2.14453 0.00048 0.00000 0.00114 0.00114 2.14567 A10 2.14022 -0.00008 0.00000 -0.00020 -0.00020 2.14003 A11 2.10398 0.00026 0.00000 0.00062 0.00062 2.10460 A12 2.03888 -0.00018 0.00000 -0.00042 -0.00042 2.03845 A13 2.10101 0.00020 0.00000 0.00048 0.00048 2.10149 A14 2.04698 -0.00011 0.00000 -0.00027 -0.00027 2.04672 A15 2.13519 -0.00009 0.00000 -0.00021 -0.00021 2.13498 A16 2.00273 0.00078 0.00000 0.00185 0.00185 2.00458 A17 2.14464 -0.00006 0.00000 -0.00015 -0.00015 2.14450 A18 2.13430 -0.00071 0.00000 -0.00168 -0.00168 2.13262 A19 2.15371 -0.00011 0.00000 -0.00026 -0.00026 2.15345 A20 2.15629 -0.00019 0.00000 -0.00045 -0.00045 2.15584 A21 1.97312 0.00030 0.00000 0.00070 0.00070 1.97382 A22 1.61992 0.00021 0.00000 0.00049 0.00049 1.62041 A23 2.15426 0.00054 0.00000 0.00128 0.00128 2.15554 A24 2.14952 0.00056 0.00000 0.00133 0.00133 2.15085 A25 1.97938 -0.00111 0.00000 -0.00261 -0.00261 1.97677 A26 2.42514 -0.00001 0.00000 -0.00001 -0.00001 2.42512 A27 1.98172 0.00087 0.00000 0.00207 0.00207 1.98379 D1 0.03009 0.00013 0.00000 0.00032 0.00031 0.03040 D2 -3.12631 0.00001 0.00000 0.00003 0.00002 -3.12629 D3 -3.12052 0.00012 0.00000 0.00028 0.00028 -3.12024 D4 0.00626 0.00000 0.00000 -0.00001 -0.00001 0.00625 D5 0.18806 -0.00025 0.00000 -0.00058 -0.00059 0.18747 D6 -2.95174 -0.00028 0.00000 -0.00066 -0.00066 -2.95240 D7 -2.94496 -0.00023 0.00000 -0.00055 -0.00056 -2.94552 D8 0.19842 -0.00026 0.00000 -0.00063 -0.00063 0.19780 D9 -0.42235 0.00078 0.00000 0.00185 0.00185 -0.42050 D10 2.67012 0.00061 0.00000 0.00144 0.00144 2.67156 D11 2.73322 0.00090 0.00000 0.00213 0.00213 2.73535 D12 -0.45749 0.00073 0.00000 0.00172 0.00172 -0.45577 D13 0.59386 -0.00096 0.00000 -0.00228 -0.00228 0.59158 D14 -2.48996 -0.00109 0.00000 -0.00257 -0.00257 -2.49253 D15 -2.49825 -0.00079 0.00000 -0.00187 -0.00187 -2.50012 D16 0.70112 -0.00092 0.00000 -0.00216 -0.00216 0.69895 D17 0.04739 0.00000 0.00000 0.00001 0.00001 0.04740 D18 -3.08552 0.00005 0.00000 0.00012 0.00012 -3.08540 D19 3.13592 -0.00023 0.00000 -0.00054 -0.00054 3.13538 D20 0.00301 -0.00018 0.00000 -0.00042 -0.00042 0.00259 D21 -3.14033 -0.00008 0.00000 -0.00020 -0.00020 -3.14053 D22 -0.00062 -0.00005 0.00000 -0.00012 -0.00012 -0.00075 D23 0.01699 -0.00011 0.00000 -0.00026 -0.00025 0.01673 D24 -3.12649 -0.00008 0.00000 -0.00018 -0.00018 -3.12667 D25 -0.40880 0.00037 0.00000 0.00087 0.00087 -0.40793 D26 2.67540 0.00051 0.00000 0.00121 0.00121 2.67662 D27 2.74763 0.00034 0.00000 0.00081 0.00081 2.74844 D28 -0.45135 0.00049 0.00000 0.00115 0.00116 -0.45019 D29 -0.03489 0.00031 0.00000 0.00074 0.00074 -0.03415 D30 3.12068 0.00048 0.00000 0.00113 0.00113 3.12181 D31 -3.11442 0.00013 0.00000 0.00031 0.00031 -3.11411 D32 0.04115 0.00030 0.00000 0.00070 0.00070 0.04185 D33 -2.71010 -0.00063 0.00000 -0.00148 -0.00148 -2.71158 D34 0.41884 -0.00078 0.00000 -0.00184 -0.00184 0.41700 D35 -1.90651 -0.00049 0.00000 -0.00116 -0.00116 -1.90767 D36 2.18887 0.00000 0.00000 0.00001 0.00001 2.18888 Item Value Threshold Converged? Maximum Force 0.021157 0.000450 NO RMS Force 0.002550 0.000300 NO Maximum Displacement 0.043181 0.001800 NO RMS Displacement 0.011380 0.001200 NO Predicted change in Energy=-2.641195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.427602 -1.053884 0.368667 2 6 0 -2.485852 -1.389549 1.272048 3 6 0 -1.277763 -0.555541 1.441285 4 6 0 -2.061739 0.755300 -0.536150 5 6 0 -3.250070 0.121815 -0.485892 6 1 0 -4.337066 -1.635286 0.233191 7 1 0 -2.574863 -2.262548 1.914593 8 1 0 -1.890334 1.631867 -1.157335 9 1 0 -4.109931 0.451539 -1.064830 10 6 0 -0.914888 0.263604 0.251488 11 6 0 0.349092 0.482956 -0.119254 12 1 0 1.202093 0.111346 0.428837 13 6 0 -0.596249 -0.500219 2.607185 14 1 0 -0.854634 -1.085726 3.477057 15 1 0 0.258976 0.142283 2.763659 16 1 0 0.623611 1.060094 -0.989506 17 16 0 4.077413 1.925724 -1.612285 18 8 0 3.119993 2.394213 -0.696790 19 8 0 4.510951 2.192911 -2.920978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347464 0.000000 3 C 2.453704 1.477731 0.000000 4 C 2.440783 2.837222 2.498635 0.000000 5 C 1.464260 2.441025 2.839511 1.347576 0.000000 6 H 1.087891 2.136961 3.461889 3.388791 2.187703 7 H 2.139607 1.087619 2.195533 3.921333 3.450134 8 H 3.450381 3.922435 3.451496 1.087942 2.140088 9 H 2.187873 3.389431 3.913567 2.137022 1.087772 10 C 2.839585 2.498477 1.489394 1.475604 2.452940 11 C 4.106502 3.671362 2.482018 2.461723 3.635769 12 H 4.774459 4.069967 2.760340 3.463882 4.545173 13 C 3.651584 2.478729 1.351608 3.688434 4.122720 14 H 4.035253 2.759574 2.145810 4.577370 4.785524 15 H 4.556057 3.479295 2.144108 4.080472 4.782615 16 H 4.767166 4.558963 3.483425 2.740354 4.017388 17 S 8.314294 7.898535 6.645215 6.341699 7.629866 18 O 7.476334 7.044053 5.710751 5.437112 6.766534 19 O 9.186080 8.909025 7.751937 7.138234 8.393601 6 7 8 9 10 6 H 0.000000 7 H 2.515140 0.000000 8 H 4.312116 5.007174 0.000000 9 H 2.468055 4.312734 2.515619 0.000000 10 C 3.913748 3.450056 2.192811 3.460682 0.000000 11 C 5.154730 4.497093 2.722616 4.558287 1.335368 12 H 5.811306 4.701941 3.793551 5.528506 2.129846 13 C 4.573612 2.738686 4.515756 5.170638 2.496851 14 H 4.790826 2.604879 5.471341 5.795592 3.496944 15 H 5.539551 3.812450 4.713023 5.817243 2.775550 16 H 5.776537 5.450136 2.583605 4.773095 2.131066 17 S 9.321482 8.615874 5.992273 8.336998 5.582057 18 O 8.526984 7.806160 5.088875 7.495414 4.660363 19 O 10.143534 9.666573 6.663457 8.988730 6.574685 11 12 13 14 15 11 C 0.000000 12 H 1.079866 0.000000 13 C 3.048569 2.890198 0.000000 14 H 4.104044 3.867138 1.079935 0.000000 15 H 2.904370 2.518296 1.081066 1.804736 0.000000 16 H 1.079717 1.801794 4.105950 5.171068 3.880926 17 S 4.267447 3.965553 6.747759 7.700346 6.075361 18 O 3.415310 3.186983 5.753647 6.732655 5.023078 19 O 5.300441 5.148079 7.993562 8.970720 7.389144 16 17 18 19 16 H 0.000000 17 S 3.614680 0.000000 18 O 2.845607 1.405086 0.000000 19 O 4.486119 1.404286 2.631026 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 -4.098916 0.776165 -0.434299 2 6 0 -3.720859 -0.506429 -0.600693 3 6 0 -2.433905 -0.985838 -0.055159 4 6 0 -1.948639 1.391044 0.543275 5 6 0 -3.222641 1.724020 0.256908 6 1 0 -5.048157 1.155674 -0.806349 7 1 0 -4.337293 -1.236393 -1.120381 8 1 0 -1.267113 2.066484 1.056037 9 1 0 -3.645199 2.690331 0.523247 10 6 0 -1.409196 0.075894 0.147309 11 6 0 -0.107569 -0.120906 -0.076845 12 1 0 0.304688 -1.068247 -0.391007 13 6 0 -2.231244 -2.277610 0.287036 14 1 0 -2.969604 -3.053602 0.149489 15 1 0 -1.314163 -2.635286 0.733952 16 1 0 0.641854 0.646035 0.049467 17 16 0 4.158567 -0.158971 -0.175501 18 8 0 3.180478 -0.393770 0.805559 19 8 0 5.086489 0.833831 -0.529512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2727411 0.2628865 0.2429109 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 300.5371163477 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000905 -0.000050 0.000070 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112516902677E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001001521 -0.000202243 -0.000178315 2 6 0.001400947 0.001537843 0.000424417 3 6 0.006209196 0.000233037 0.012025299 4 6 -0.001211720 -0.000961518 -0.000219887 5 6 0.000512436 0.000410185 0.000449605 6 1 -0.000076119 0.000188578 0.000248721 7 1 -0.000349775 0.000661848 0.000575732 8 1 0.000075633 -0.000322404 -0.000401925 9 1 0.000126420 -0.000136776 -0.000158552 10 6 -0.004971943 -0.001881911 0.002926449 11 6 0.004317420 0.001728548 -0.000291923 12 1 0.000347438 -0.000115188 -0.000012499 13 6 -0.006689701 -0.001713410 -0.013306554 14 1 -0.000290407 0.000423711 -0.001199760 15 1 -0.000915824 -0.000506997 -0.000782152 16 1 0.000340941 0.000838766 0.000197758 17 16 0.000244729 0.000263518 0.000126736 18 8 -0.000070906 -0.000449291 -0.000420409 19 8 -0.000000286 0.000003703 -0.000002743 ------------------------------------------------------------------- Cartesian Forces: Max 0.013306554 RMS 0.002906207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017242724 RMS 0.002080912 Search for a local minimum. Step number 44 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 44 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 ITU= 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01201698 RMS(Int)= 0.00001055 Iteration 2 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54634 -0.00080 0.00000 -0.00232 -0.00232 2.54402 R2 2.76705 -0.00040 0.00000 -0.00115 -0.00115 2.76590 R3 2.05582 -0.00007 0.00000 -0.00020 -0.00020 2.05562 R4 2.79251 -0.00268 0.00000 -0.00776 -0.00776 2.78474 R5 2.05530 -0.00016 0.00000 -0.00047 -0.00047 2.05483 R6 2.81455 -0.00180 0.00000 -0.00521 -0.00521 2.80934 R7 2.55417 -0.01724 0.00000 -0.05000 -0.05000 2.50417 R8 2.54655 -0.00098 0.00000 -0.00284 -0.00284 2.54371 R9 2.05591 -0.00002 0.00000 -0.00005 -0.00005 2.05586 R10 2.78849 0.00032 0.00000 0.00093 0.00093 2.78942 R11 2.05559 -0.00006 0.00000 -0.00017 -0.00017 2.05543 R12 2.52348 0.00539 0.00000 0.01562 0.01562 2.53910 R13 2.04065 0.00036 0.00000 0.00104 0.00104 2.04169 R14 2.04037 0.00038 0.00000 0.00109 0.00109 2.04146 R15 6.02252 0.00008 0.00000 0.00023 0.00023 6.02275 R16 2.04078 -0.00113 0.00000 -0.00327 -0.00327 2.03751 R17 2.04292 -0.00114 0.00000 -0.00330 -0.00330 2.03962 R18 2.65523 0.00000 0.00000 -0.00001 -0.00001 2.65522 R19 2.65372 0.00000 0.00000 0.00001 0.00001 2.65373 A1 2.10198 -0.00001 0.00000 -0.00002 -0.00002 2.10195 A2 2.13487 -0.00004 0.00000 -0.00011 -0.00011 2.13477 A3 2.04630 0.00004 0.00000 0.00013 0.00013 2.04644 A4 2.10315 -0.00002 0.00000 -0.00007 -0.00007 2.10309 A5 2.13985 0.00010 0.00000 0.00029 0.00029 2.14014 A6 2.04010 -0.00008 0.00000 -0.00022 -0.00022 2.03987 A7 2.00215 0.00114 0.00000 0.00332 0.00332 2.00547 A8 2.13425 -0.00066 0.00000 -0.00190 -0.00190 2.13235 A9 2.14567 -0.00049 0.00000 -0.00142 -0.00142 2.14425 A10 2.14003 -0.00002 0.00000 -0.00007 -0.00007 2.13996 A11 2.10460 -0.00008 0.00000 -0.00022 -0.00022 2.10438 A12 2.03845 0.00010 0.00000 0.00029 0.00029 2.03875 A13 2.10149 -0.00013 0.00000 -0.00037 -0.00038 2.10112 A14 2.04672 0.00009 0.00000 0.00027 0.00027 2.04698 A15 2.13498 0.00004 0.00000 0.00011 0.00011 2.13508 A16 2.00458 -0.00038 0.00000 -0.00112 -0.00112 2.00347 A17 2.14450 -0.00001 0.00000 -0.00004 -0.00004 2.14446 A18 2.13262 0.00040 0.00000 0.00116 0.00116 2.13378 A19 2.15345 0.00015 0.00000 0.00042 0.00042 2.15387 A20 2.15584 0.00017 0.00000 0.00051 0.00051 2.15634 A21 1.97382 -0.00032 0.00000 -0.00093 -0.00093 1.97288 A22 1.62041 0.00019 0.00000 0.00056 0.00056 1.62098 A23 2.15554 -0.00045 0.00000 -0.00131 -0.00131 2.15423 A24 2.15085 -0.00043 0.00000 -0.00123 -0.00123 2.14962 A25 1.97677 0.00088 0.00000 0.00254 0.00254 1.97931 A26 2.42512 -0.00001 0.00000 -0.00002 -0.00002 2.42510 A27 1.98379 0.00087 0.00000 0.00251 0.00251 1.98630 D1 0.03040 -0.00027 0.00000 -0.00078 -0.00078 0.02962 D2 -3.12629 -0.00028 0.00000 -0.00081 -0.00081 -3.12710 D3 -3.12024 -0.00011 0.00000 -0.00033 -0.00033 -3.12057 D4 0.00625 -0.00012 0.00000 -0.00036 -0.00036 0.00589 D5 0.18747 -0.00037 0.00000 -0.00108 -0.00108 0.18639 D6 -2.95240 -0.00015 0.00000 -0.00044 -0.00044 -2.95284 D7 -2.94552 -0.00052 0.00000 -0.00151 -0.00151 -2.94703 D8 0.19780 -0.00030 0.00000 -0.00087 -0.00087 0.19693 D9 -0.42050 0.00064 0.00000 0.00186 0.00186 -0.41864 D10 2.67156 0.00061 0.00000 0.00178 0.00178 2.67335 D11 2.73535 0.00065 0.00000 0.00188 0.00188 2.73723 D12 -0.45577 0.00062 0.00000 0.00181 0.00181 -0.45396 D13 0.59158 -0.00090 0.00000 -0.00260 -0.00260 0.58899 D14 -2.49253 -0.00093 0.00000 -0.00269 -0.00269 -2.49522 D15 -2.50012 -0.00087 0.00000 -0.00251 -0.00251 -2.50263 D16 0.69895 -0.00090 0.00000 -0.00260 -0.00260 0.69635 D17 0.04740 -0.00010 0.00000 -0.00030 -0.00030 0.04710 D18 -3.08540 -0.00006 0.00000 -0.00018 -0.00018 -3.08557 D19 3.13538 -0.00008 0.00000 -0.00025 -0.00025 3.13514 D20 0.00259 -0.00004 0.00000 -0.00013 -0.00013 0.00246 D21 -3.14053 0.00028 0.00000 0.00081 0.00081 -3.13971 D22 -0.00075 0.00005 0.00000 0.00014 0.00013 -0.00061 D23 0.01673 0.00017 0.00000 0.00049 0.00049 0.01722 D24 -3.12667 -0.00006 0.00000 -0.00019 -0.00019 -3.12686 D25 -0.40793 0.00074 0.00000 0.00215 0.00215 -0.40578 D26 2.67662 0.00076 0.00000 0.00220 0.00220 2.67882 D27 2.74844 0.00064 0.00000 0.00185 0.00185 2.75029 D28 -0.45019 0.00066 0.00000 0.00190 0.00190 -0.44829 D29 -0.03415 0.00019 0.00000 0.00055 0.00055 -0.03360 D30 3.12181 0.00034 0.00000 0.00100 0.00100 3.12280 D31 -3.11411 0.00018 0.00000 0.00053 0.00053 -3.11358 D32 0.04185 0.00034 0.00000 0.00097 0.00097 0.04282 D33 -2.71158 -0.00064 0.00000 -0.00185 -0.00185 -2.71343 D34 0.41700 -0.00077 0.00000 -0.00224 -0.00224 0.41476 D35 -1.90767 -0.00049 0.00000 -0.00143 -0.00143 -1.90910 D36 2.18888 0.00000 0.00000 0.00001 0.00001 2.18888 Item Value Threshold Converged? Maximum Force 0.017243 0.000450 NO RMS Force 0.002081 0.000300 NO Maximum Displacement 0.049370 0.001800 NO RMS Displacement 0.012016 0.001200 NO Predicted change in Energy=-2.726589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.426993 -1.054331 0.377639 2 6 0 -2.484090 -1.387418 1.278941 3 6 0 -1.278831 -0.555471 1.442577 4 6 0 -2.065130 0.752483 -0.532305 5 6 0 -3.251677 0.119057 -0.479505 6 1 0 -4.336629 -1.636091 0.245744 7 1 0 -2.571517 -2.258348 1.924085 8 1 0 -1.895200 1.628197 -1.155046 9 1 0 -4.112502 0.447204 -1.057742 10 6 0 -0.916798 0.262497 0.255164 11 6 0 0.355006 0.484501 -0.117103 12 1 0 1.208759 0.113375 0.431226 13 6 0 -0.608469 -0.501323 2.584376 14 1 0 -0.866345 -1.085932 3.452857 15 1 0 0.245991 0.140058 2.737533 16 1 0 0.630156 1.062858 -0.987062 17 16 0 4.086785 1.928343 -1.610811 18 8 0 3.127187 2.394878 -0.696606 19 8 0 4.521435 2.196362 -2.918969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346238 0.000000 3 C 2.448991 1.473623 0.000000 4 C 2.438697 2.834663 2.495831 0.000000 5 C 1.463649 2.439424 2.835756 1.346072 0.000000 6 H 1.087786 2.135705 3.456918 3.386791 2.187156 7 H 2.138456 1.087370 2.191501 3.918595 3.448466 8 H 3.448401 3.919824 3.449053 1.087914 2.138665 9 H 2.187429 3.387868 3.909814 2.135652 1.087685 10 C 2.837272 2.495345 1.486637 1.476096 2.451932 11 C 4.112942 3.676070 2.486678 2.470074 3.643219 12 H 4.780858 4.075308 2.767361 3.472060 4.552466 13 C 3.622096 2.450975 1.325149 3.661638 4.093749 14 H 4.001860 2.726519 2.119613 4.549547 4.754501 15 H 4.526198 3.451669 2.117959 4.050702 4.752205 16 H 4.775495 4.564773 3.488032 2.750946 4.027034 17 S 8.325090 7.907044 6.654498 6.355461 7.642407 18 O 7.483871 7.049467 5.717837 5.448359 6.776164 19 O 9.198486 8.918706 7.761363 7.152887 8.407583 6 7 8 9 10 6 H 0.000000 7 H 2.513892 0.000000 8 H 4.310263 5.004367 0.000000 9 H 2.467676 4.311141 2.514089 0.000000 10 C 3.911517 3.446455 2.193421 3.459821 0.000000 11 C 5.161396 4.500468 2.729247 4.565613 1.343635 12 H 5.817762 4.705761 3.800724 5.535728 2.138043 13 C 4.544895 2.716004 4.491526 5.142273 2.470570 14 H 4.757218 2.572804 5.445898 5.764854 3.470742 15 H 5.510365 3.788456 4.685235 5.787479 2.743944 16 H 5.785593 5.454897 2.593309 4.782973 2.139339 17 S 9.333053 8.623042 6.006825 8.350327 5.593992 18 O 8.534945 7.809979 5.101209 7.505795 4.669768 19 O 10.157185 9.675205 6.678880 9.003810 6.587058 11 12 13 14 15 11 C 0.000000 12 H 1.080413 0.000000 13 C 3.032840 2.883786 0.000000 14 H 4.086878 3.856766 1.078206 0.000000 15 H 2.877407 2.499337 1.079318 1.803338 0.000000 16 H 1.080293 1.802177 4.090969 5.154580 3.856391 17 S 4.271067 3.968256 6.748946 7.698057 6.071059 18 O 3.416190 3.187104 5.753951 6.729219 5.017850 19 O 5.304720 5.151356 7.992511 8.966705 7.382671 16 17 18 19 16 H 0.000000 17 S 3.617514 0.000000 18 O 2.844961 1.405081 0.000000 19 O 4.489894 1.404291 2.631014 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 -4.103955 0.766180 -0.434252 2 6 0 -3.722464 -0.514742 -0.595684 3 6 0 -2.436504 -0.986272 -0.052059 4 6 0 -1.956648 1.390732 0.538502 5 6 0 -3.230149 1.719159 0.251726 6 1 0 -5.054922 1.140976 -0.806366 7 1 0 -4.337211 -1.248971 -1.110822 8 1 0 -1.276607 2.069825 1.048340 9 1 0 -3.654954 2.685407 0.514333 10 6 0 -1.414432 0.074691 0.147484 11 6 0 -0.104413 -0.123516 -0.075942 12 1 0 0.309177 -1.071924 -0.387001 13 6 0 -2.234768 -2.251587 0.286023 14 1 0 -2.971404 -3.027224 0.150807 15 1 0 -1.317417 -2.604535 0.731919 16 1 0 0.645425 0.644008 0.049295 17 16 0 4.165367 -0.160009 -0.174243 18 8 0 3.185208 -0.390997 0.805648 19 8 0 5.093796 0.831586 -0.530323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2969042 0.2621304 0.2424838 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 300.7577673436 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001381 0.000063 -0.000119 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111881853948E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000547984 -0.000556532 -0.000849225 2 6 -0.001938547 -0.001300971 -0.000562288 3 6 -0.007849455 -0.000237373 -0.015105473 4 6 0.001539256 0.000052887 -0.000316210 5 6 -0.001018681 0.000031381 0.000187831 6 1 -0.000243451 0.000152726 0.000196917 7 1 -0.000547793 0.000259582 0.000668949 8 1 0.000197629 -0.000275495 -0.000430591 9 1 -0.000006656 -0.000128717 -0.000219990 10 6 0.004754003 0.001617780 -0.003943103 11 6 -0.005280011 0.000242804 0.002197894 12 1 -0.000511867 -0.000044392 -0.000161568 13 6 0.010149364 -0.000278986 0.015379420 14 1 0.000219204 -0.000333783 0.001559592 15 1 0.001214537 0.000498414 0.000947451 16 1 -0.000296899 0.000486716 0.000745120 17 16 0.000249410 0.000262750 0.000109761 18 8 -0.000081082 -0.000450632 -0.000409273 19 8 -0.000000978 0.000001841 0.000004785 ------------------------------------------------------------------- Cartesian Forces: Max 0.015379420 RMS 0.003558639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021266596 RMS 0.002537526 Search for a local minimum. Step number 45 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 45 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01129082 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00001049 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54402 0.00103 0.00000 0.00242 0.00242 2.54644 R2 2.76590 0.00043 0.00000 0.00102 0.00102 2.76691 R3 2.05562 0.00010 0.00000 0.00023 0.00023 2.05585 R4 2.78474 0.00327 0.00000 0.00768 0.00768 2.79243 R5 2.05483 0.00023 0.00000 0.00055 0.00055 2.05538 R6 2.80934 0.00226 0.00000 0.00531 0.00531 2.81465 R7 2.50417 0.02127 0.00000 0.05000 0.05000 2.55417 R8 2.54371 0.00125 0.00000 0.00293 0.00293 2.54664 R9 2.05586 0.00006 0.00000 0.00013 0.00013 2.05599 R10 2.78942 -0.00037 0.00000 -0.00088 -0.00088 2.78854 R11 2.05543 0.00008 0.00000 0.00020 0.00020 2.05562 R12 2.53910 -0.00621 0.00000 -0.01460 -0.01460 2.52450 R13 2.04169 -0.00042 0.00000 -0.00100 -0.00100 2.04069 R14 2.04146 -0.00042 0.00000 -0.00098 -0.00098 2.04048 R15 6.02275 0.00007 0.00000 0.00017 0.00017 6.02292 R16 2.03751 0.00138 0.00000 0.00326 0.00326 2.04077 R17 2.03962 0.00139 0.00000 0.00327 0.00327 2.04289 R18 2.65522 0.00001 0.00000 0.00002 0.00002 2.65524 R19 2.65373 0.00000 0.00000 -0.00001 -0.00001 2.65371 A1 2.10195 0.00005 0.00000 0.00013 0.00013 2.10208 A2 2.13477 0.00000 0.00000 0.00000 0.00000 2.13477 A3 2.04644 -0.00005 0.00000 -0.00013 -0.00013 2.04631 A4 2.10309 0.00022 0.00000 0.00052 0.00052 2.10360 A5 2.14014 -0.00025 0.00000 -0.00059 -0.00059 2.13954 A6 2.03987 0.00003 0.00000 0.00007 0.00007 2.03994 A7 2.00547 -0.00109 0.00000 -0.00256 -0.00256 2.00291 A8 2.13235 0.00058 0.00000 0.00137 0.00137 2.13372 A9 2.14425 0.00050 0.00000 0.00117 0.00117 2.14541 A10 2.13996 -0.00009 0.00000 -0.00021 -0.00021 2.13975 A11 2.10438 0.00027 0.00000 0.00064 0.00063 2.10502 A12 2.03875 -0.00018 0.00000 -0.00042 -0.00042 2.03832 A13 2.10112 0.00021 0.00000 0.00048 0.00048 2.10160 A14 2.04698 -0.00012 0.00000 -0.00028 -0.00028 2.04671 A15 2.13508 -0.00009 0.00000 -0.00021 -0.00020 2.13488 A16 2.00347 0.00074 0.00000 0.00174 0.00174 2.00521 A17 2.14446 -0.00004 0.00000 -0.00009 -0.00009 2.14437 A18 2.13378 -0.00070 0.00000 -0.00163 -0.00164 2.13214 A19 2.15387 -0.00009 0.00000 -0.00020 -0.00020 2.15367 A20 2.15634 -0.00017 0.00000 -0.00040 -0.00040 2.15595 A21 1.97288 0.00025 0.00000 0.00060 0.00060 1.97348 A22 1.62098 0.00018 0.00000 0.00042 0.00042 1.62140 A23 2.15423 0.00054 0.00000 0.00128 0.00128 2.15551 A24 2.14962 0.00057 0.00000 0.00134 0.00134 2.15095 A25 1.97931 -0.00111 0.00000 -0.00261 -0.00261 1.97670 A26 2.42510 0.00000 0.00000 -0.00001 -0.00001 2.42509 A27 1.98630 0.00086 0.00000 0.00203 0.00203 1.98833 D1 0.02962 0.00013 0.00000 0.00031 0.00031 0.02994 D2 -3.12710 0.00001 0.00000 0.00003 0.00003 -3.12707 D3 -3.12057 0.00012 0.00000 0.00028 0.00028 -3.12029 D4 0.00589 0.00000 0.00000 0.00000 -0.00001 0.00589 D5 0.18639 -0.00023 0.00000 -0.00054 -0.00055 0.18584 D6 -2.95284 -0.00028 0.00000 -0.00066 -0.00066 -2.95350 D7 -2.94703 -0.00022 0.00000 -0.00051 -0.00051 -2.94755 D8 0.19693 -0.00027 0.00000 -0.00063 -0.00063 0.19630 D9 -0.41864 0.00075 0.00000 0.00176 0.00176 -0.41688 D10 2.67335 0.00060 0.00000 0.00142 0.00142 2.67476 D11 2.73723 0.00087 0.00000 0.00204 0.00204 2.73927 D12 -0.45396 0.00072 0.00000 0.00169 0.00169 -0.45227 D13 0.58899 -0.00093 0.00000 -0.00219 -0.00219 0.58680 D14 -2.49522 -0.00106 0.00000 -0.00248 -0.00248 -2.49770 D15 -2.50263 -0.00079 0.00000 -0.00185 -0.00185 -2.50448 D16 0.69635 -0.00091 0.00000 -0.00214 -0.00214 0.69421 D17 0.04710 0.00000 0.00000 0.00001 0.00001 0.04712 D18 -3.08557 0.00004 0.00000 0.00009 0.00009 -3.08548 D19 3.13514 -0.00020 0.00000 -0.00046 -0.00046 3.13467 D20 0.00246 -0.00016 0.00000 -0.00038 -0.00038 0.00208 D21 -3.13971 -0.00010 0.00000 -0.00024 -0.00024 -3.13995 D22 -0.00061 -0.00005 0.00000 -0.00012 -0.00012 -0.00073 D23 0.01722 -0.00010 0.00000 -0.00025 -0.00025 0.01698 D24 -3.12686 -0.00005 0.00000 -0.00012 -0.00012 -3.12699 D25 -0.40578 0.00035 0.00000 0.00082 0.00082 -0.40496 D26 2.67882 0.00049 0.00000 0.00116 0.00116 2.67998 D27 2.75029 0.00034 0.00000 0.00081 0.00081 2.75111 D28 -0.44829 0.00049 0.00000 0.00115 0.00115 -0.44714 D29 -0.03360 0.00030 0.00000 0.00071 0.00071 -0.03289 D30 3.12280 0.00044 0.00000 0.00103 0.00103 3.12383 D31 -3.11358 0.00012 0.00000 0.00029 0.00029 -3.11329 D32 0.04282 0.00026 0.00000 0.00060 0.00060 0.04342 D33 -2.71343 -0.00064 0.00000 -0.00151 -0.00151 -2.71494 D34 0.41476 -0.00077 0.00000 -0.00180 -0.00180 0.41295 D35 -1.90910 -0.00049 0.00000 -0.00114 -0.00114 -1.91025 D36 2.18888 0.00000 0.00000 0.00001 0.00001 2.18889 Item Value Threshold Converged? Maximum Force 0.021267 0.000450 NO RMS Force 0.002538 0.000300 NO Maximum Displacement 0.043929 0.001800 NO RMS Displacement 0.011293 0.001200 NO Predicted change in Energy=-2.593142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.430236 -1.053181 0.370750 2 6 0 -2.488427 -1.388234 1.274380 3 6 0 -1.278421 -0.556546 1.440940 4 6 0 -2.062755 0.752865 -0.538016 5 6 0 -3.251481 0.120104 -0.486741 6 1 0 -4.340880 -1.633297 0.237567 7 1 0 -2.579073 -2.259260 1.919439 8 1 0 -1.890979 1.628021 -1.161155 9 1 0 -4.110947 0.449118 -1.066700 10 6 0 -0.916146 0.262936 0.251128 11 6 0 0.348277 0.484723 -0.118590 12 1 0 1.201608 0.114127 0.429715 13 6 0 -0.594595 -0.503113 2.605573 14 1 0 -0.852705 -1.088286 3.475745 15 1 0 0.262275 0.137475 2.760779 16 1 0 0.622687 1.063609 -0.987790 17 16 0 4.082819 1.928698 -1.612432 18 8 0 3.121332 2.393956 -0.699549 19 8 0 4.518785 2.197183 -2.920051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347520 0.000000 3 C 2.454029 1.477688 0.000000 4 C 2.440832 2.837302 2.499201 0.000000 5 C 1.464187 2.441082 2.840207 1.347623 0.000000 6 H 1.087908 2.136965 3.462102 3.388975 2.187653 7 H 2.139519 1.087660 2.195425 3.921551 3.450103 8 H 3.450347 3.922572 3.452312 1.087983 2.140004 9 H 2.187815 3.389556 3.914438 2.137021 1.087788 10 C 2.840268 2.499096 1.489446 1.475632 2.453292 11 C 4.108743 3.673585 2.482444 2.461889 3.636860 12 H 4.777035 4.072703 2.760964 3.464181 4.546419 13 C 3.652105 2.478329 1.351608 3.689868 4.124300 14 H 4.035578 2.758906 2.145789 4.578682 4.787027 15 H 4.556813 3.479014 2.144152 4.082465 4.784682 16 H 4.769970 4.561576 3.483941 2.740521 4.018760 17 S 8.322897 7.906770 6.651498 6.348625 7.637418 18 O 7.480063 7.047748 5.713579 5.440040 6.769671 19 O 9.196803 8.919053 7.759438 7.146805 8.403113 6 7 8 9 10 6 H 0.000000 7 H 2.514853 0.000000 8 H 4.312150 5.007443 0.000000 9 H 2.467881 4.312654 2.515351 0.000000 10 C 3.914676 3.451096 2.192783 3.460937 0.000000 11 C 5.157621 4.500265 2.721827 4.559042 1.335907 12 H 5.814601 4.705931 3.792998 5.529440 2.130474 13 C 4.573775 2.737331 4.517808 5.172723 2.496726 14 H 4.790636 2.602617 5.473315 5.797720 3.496853 15 H 5.539971 3.811227 4.715909 5.819948 2.775386 16 H 5.780294 5.453871 2.582079 4.774004 2.131666 17 S 9.331078 8.625191 5.998360 8.344146 5.589031 18 O 8.531211 7.810642 5.091463 7.498203 4.663288 19 O 10.155629 9.677817 6.671038 8.997940 6.583021 11 12 13 14 15 11 C 0.000000 12 H 1.079885 0.000000 13 C 3.047277 2.888199 0.000000 14 H 4.103165 3.865786 1.079929 0.000000 15 H 2.901508 2.513315 1.081050 1.804674 0.000000 16 H 1.079777 1.801662 4.104711 5.170162 3.878066 17 S 4.273573 3.970442 6.751554 7.703969 6.077007 18 O 3.416506 3.187193 5.755429 6.734394 5.023921 19 O 5.307903 5.154000 7.998174 8.975156 7.391354 16 17 18 19 16 H 0.000000 17 S 3.620922 0.000000 18 O 2.845371 1.405090 0.000000 19 O 4.494242 1.404285 2.631012 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 -4.103191 0.774515 -0.432551 2 6 0 -3.724635 -0.508214 -0.597215 3 6 0 -2.435722 -0.985950 -0.054968 4 6 0 -1.951288 1.392699 0.539471 5 6 0 -3.225855 1.724572 0.254118 6 1 0 -5.053942 1.152333 -0.802511 7 1 0 -4.342531 -1.239725 -1.113063 8 1 0 -1.269372 2.069929 1.049429 9 1 0 -3.648186 2.691528 0.518537 10 6 0 -1.411655 0.076602 0.146821 11 6 0 -0.109102 -0.120520 -0.074871 12 1 0 0.303934 -1.068110 -0.387323 13 6 0 -2.230910 -2.277795 0.285668 14 1 0 -2.968833 -3.054400 0.149284 15 1 0 -1.312496 -2.634966 0.730205 16 1 0 0.640307 0.646322 0.052634 17 16 0 4.163128 -0.159354 -0.174730 18 8 0 3.181472 -0.390274 0.803690 19 8 0 5.092931 0.831688 -0.528735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2753979 0.2624062 0.2424684 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 300.4786153862 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000908 -0.000048 0.000074 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113070887529E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001048363 -0.000201853 -0.000140871 2 6 0.001374634 0.001541275 0.000365690 3 6 0.006177427 0.000294269 0.011888613 4 6 -0.001175275 -0.000967456 -0.000141200 5 6 0.000564687 0.000436116 0.000485034 6 1 -0.000066705 0.000187934 0.000245648 7 1 -0.000336439 0.000654758 0.000552009 8 1 0.000080777 -0.000338744 -0.000402538 9 1 0.000136758 -0.000146997 -0.000167009 10 6 -0.004421202 -0.001853975 0.002717727 11 6 0.003740629 0.001678558 -0.000103486 12 1 0.000294325 -0.000109922 -0.000007514 13 6 -0.006686021 -0.001674552 -0.013225623 14 1 -0.000281347 0.000410961 -0.001197211 15 1 -0.000914439 -0.000500075 -0.000777247 16 1 0.000300049 0.000775825 0.000202515 17 16 0.000240599 0.000261541 0.000125439 18 8 -0.000076780 -0.000451087 -0.000417676 19 8 -0.000000038 0.000003424 -0.000002302 ------------------------------------------------------------------- Cartesian Forces: Max 0.013225623 RMS 0.002852727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017154786 RMS 0.002051028 Search for a local minimum. Step number 46 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 46 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01183201 RMS(Int)= 0.00001051 Iteration 2 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54644 -0.00088 0.00000 -0.00257 -0.00257 2.54388 R2 2.76691 -0.00042 0.00000 -0.00123 -0.00123 2.76568 R3 2.05585 -0.00007 0.00000 -0.00022 -0.00022 2.05563 R4 2.79243 -0.00270 0.00000 -0.00786 -0.00786 2.78457 R5 2.05538 -0.00017 0.00000 -0.00049 -0.00049 2.05489 R6 2.81465 -0.00190 0.00000 -0.00554 -0.00554 2.80910 R7 2.55417 -0.01715 0.00000 -0.05000 -0.05000 2.50417 R8 2.54664 -0.00105 0.00000 -0.00306 -0.00306 2.54358 R9 2.05599 -0.00003 0.00000 -0.00009 -0.00009 2.05591 R10 2.78854 0.00020 0.00000 0.00058 0.00058 2.78912 R11 2.05562 -0.00006 0.00000 -0.00019 -0.00019 2.05544 R12 2.52450 0.00467 0.00000 0.01362 0.01362 2.53812 R13 2.04069 0.00031 0.00000 0.00090 0.00090 2.04159 R14 2.04048 0.00033 0.00000 0.00096 0.00096 2.04144 R15 6.02292 0.00007 0.00000 0.00020 0.00020 6.02313 R16 2.04077 -0.00112 0.00000 -0.00326 -0.00326 2.03750 R17 2.04289 -0.00113 0.00000 -0.00330 -0.00330 2.03959 R18 2.65524 0.00000 0.00000 -0.00001 -0.00001 2.65523 R19 2.65371 0.00000 0.00000 0.00001 0.00001 2.65372 A1 2.10208 -0.00001 0.00000 -0.00004 -0.00004 2.10204 A2 2.13477 -0.00004 0.00000 -0.00010 -0.00010 2.13466 A3 2.04631 0.00005 0.00000 0.00014 0.00014 2.04645 A4 2.10360 -0.00003 0.00000 -0.00010 -0.00010 2.10350 A5 2.13954 0.00010 0.00000 0.00031 0.00030 2.13985 A6 2.03994 -0.00007 0.00000 -0.00020 -0.00021 2.03974 A7 2.00291 0.00112 0.00000 0.00328 0.00328 2.00619 A8 2.13372 -0.00064 0.00000 -0.00185 -0.00185 2.13187 A9 2.14541 -0.00049 0.00000 -0.00142 -0.00142 2.14399 A10 2.13975 -0.00001 0.00000 -0.00004 -0.00004 2.13971 A11 2.10502 -0.00009 0.00000 -0.00025 -0.00025 2.10476 A12 2.03832 0.00010 0.00000 0.00030 0.00030 2.03862 A13 2.10160 -0.00013 0.00000 -0.00038 -0.00038 2.10121 A14 2.04671 0.00010 0.00000 0.00028 0.00028 2.04699 A15 2.13488 0.00004 0.00000 0.00010 0.00010 2.13498 A16 2.00521 -0.00035 0.00000 -0.00103 -0.00103 2.00418 A17 2.14437 -0.00003 0.00000 -0.00009 -0.00009 2.14428 A18 2.13214 0.00039 0.00000 0.00112 0.00112 2.13327 A19 2.15367 0.00013 0.00000 0.00037 0.00037 2.15404 A20 2.15595 0.00016 0.00000 0.00046 0.00046 2.15640 A21 1.97348 -0.00028 0.00000 -0.00083 -0.00083 1.97266 A22 1.62140 0.00016 0.00000 0.00048 0.00048 1.62188 A23 2.15551 -0.00045 0.00000 -0.00130 -0.00130 2.15420 A24 2.15095 -0.00043 0.00000 -0.00124 -0.00124 2.14971 A25 1.97670 0.00087 0.00000 0.00254 0.00254 1.97924 A26 2.42509 -0.00001 0.00000 -0.00002 -0.00002 2.42507 A27 1.98833 0.00085 0.00000 0.00249 0.00249 1.99082 D1 0.02994 -0.00026 0.00000 -0.00076 -0.00076 0.02918 D2 -3.12707 -0.00026 0.00000 -0.00077 -0.00077 -3.12784 D3 -3.12029 -0.00011 0.00000 -0.00033 -0.00033 -3.12062 D4 0.00589 -0.00012 0.00000 -0.00035 -0.00035 0.00554 D5 0.18584 -0.00036 0.00000 -0.00106 -0.00106 0.18478 D6 -2.95350 -0.00016 0.00000 -0.00048 -0.00048 -2.95398 D7 -2.94755 -0.00050 0.00000 -0.00146 -0.00146 -2.94901 D8 0.19630 -0.00030 0.00000 -0.00088 -0.00088 0.19542 D9 -0.41688 0.00062 0.00000 0.00182 0.00182 -0.41507 D10 2.67476 0.00062 0.00000 0.00180 0.00180 2.67656 D11 2.73927 0.00063 0.00000 0.00182 0.00182 2.74109 D12 -0.45227 0.00062 0.00000 0.00181 0.00181 -0.45046 D13 0.58680 -0.00086 0.00000 -0.00252 -0.00252 0.58428 D14 -2.49770 -0.00090 0.00000 -0.00263 -0.00263 -2.50033 D15 -2.50448 -0.00085 0.00000 -0.00249 -0.00249 -2.50697 D16 0.69421 -0.00089 0.00000 -0.00260 -0.00260 0.69162 D17 0.04712 -0.00010 0.00000 -0.00029 -0.00029 0.04683 D18 -3.08548 -0.00007 0.00000 -0.00020 -0.00020 -3.08568 D19 3.13467 -0.00006 0.00000 -0.00018 -0.00018 3.13450 D20 0.00208 -0.00003 0.00000 -0.00009 -0.00009 0.00199 D21 -3.13995 0.00026 0.00000 0.00074 0.00074 -3.13921 D22 -0.00073 0.00004 0.00000 0.00013 0.00013 -0.00060 D23 0.01698 0.00016 0.00000 0.00046 0.00046 0.01744 D24 -3.12699 -0.00005 0.00000 -0.00015 -0.00015 -3.12713 D25 -0.40496 0.00072 0.00000 0.00210 0.00210 -0.40286 D26 2.67998 0.00074 0.00000 0.00217 0.00217 2.68214 D27 2.75111 0.00063 0.00000 0.00184 0.00184 2.75295 D28 -0.44714 0.00065 0.00000 0.00191 0.00190 -0.44523 D29 -0.03289 0.00018 0.00000 0.00053 0.00053 -0.03236 D30 3.12383 0.00031 0.00000 0.00090 0.00090 3.12473 D31 -3.11329 0.00017 0.00000 0.00049 0.00049 -3.11280 D32 0.04342 0.00029 0.00000 0.00086 0.00086 0.04428 D33 -2.71494 -0.00065 0.00000 -0.00189 -0.00189 -2.71683 D34 0.41295 -0.00076 0.00000 -0.00222 -0.00222 0.41073 D35 -1.91025 -0.00049 0.00000 -0.00142 -0.00142 -1.91167 D36 2.18889 0.00000 0.00000 0.00001 0.00001 2.18890 Item Value Threshold Converged? Maximum Force 0.017155 0.000450 NO RMS Force 0.002051 0.000300 NO Maximum Displacement 0.049649 0.001800 NO RMS Displacement 0.011831 0.001200 NO Predicted change in Energy=-2.680701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.429132 -1.053493 0.379546 2 6 0 -2.486298 -1.385971 1.281033 3 6 0 -1.279221 -0.556322 1.442073 4 6 0 -2.065709 0.750121 -0.534150 5 6 0 -3.252559 0.117489 -0.480426 6 1 0 -4.339912 -1.633972 0.249857 7 1 0 -2.575340 -2.254962 1.928615 8 1 0 -1.895329 1.624407 -1.158814 9 1 0 -4.112936 0.444937 -1.059737 10 6 0 -0.917839 0.261888 0.254783 11 6 0 0.353422 0.486126 -0.116120 12 1 0 1.207383 0.116002 0.432463 13 6 0 -0.606584 -0.504026 2.582618 14 1 0 -0.864137 -1.088346 3.451384 15 1 0 0.249491 0.135474 2.734506 16 1 0 0.628430 1.066123 -0.985020 17 16 0 4.091322 1.930944 -1.610688 18 8 0 3.127678 2.394341 -0.699141 19 8 0 4.528407 2.200140 -2.917792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346163 0.000000 3 C 2.449135 1.473529 0.000000 4 C 2.438604 2.834550 2.496160 0.000000 5 C 1.463534 2.439320 2.836210 1.346003 0.000000 6 H 1.087794 2.135583 3.456955 3.386823 2.187068 7 H 2.138248 1.087399 2.191352 3.918605 3.448279 8 H 3.448225 3.919754 3.449606 1.087938 2.138477 9 H 2.187331 3.387827 3.910436 2.135536 1.087691 10 C 2.837673 2.495735 1.486514 1.475938 2.452000 11 C 4.113858 3.677063 2.485998 2.469137 3.643036 12 H 4.782028 4.076674 2.766682 3.471251 4.552412 13 C 3.622460 2.450567 1.325149 3.662810 4.095083 14 H 4.002075 2.725879 2.119594 4.550629 4.755810 15 H 4.526782 3.451366 2.118001 4.052415 4.753995 16 H 4.776885 4.566103 3.487441 2.749823 4.026984 17 S 8.332175 7.913852 6.659472 6.360999 7.648445 18 O 7.486180 7.051849 5.719437 5.449949 6.777855 19 O 9.207660 8.927284 7.767564 7.160075 8.415558 6 7 8 9 10 6 H 0.000000 7 H 2.513479 0.000000 8 H 4.310148 5.004412 0.000000 9 H 2.467471 4.310905 2.513711 0.000000 10 C 3.912147 3.447254 2.193218 3.459785 0.000000 11 C 5.162958 4.502460 2.727595 4.565135 1.343114 12 H 5.819642 4.708390 3.799247 5.535400 2.137620 13 C 4.544920 2.714681 4.493263 5.144102 2.470288 14 H 4.756942 2.570609 5.447598 5.766790 3.470486 15 H 5.510631 3.787257 4.687764 5.789889 2.743660 16 H 5.787907 5.457382 2.590608 4.782469 2.138891 17 S 9.341090 8.630924 6.011502 8.355933 5.599770 18 O 8.537728 7.813164 5.102421 7.507109 4.671566 19 O 10.167669 9.684979 6.685047 9.011432 6.594213 11 12 13 14 15 11 C 0.000000 12 H 1.080364 0.000000 13 C 3.030710 2.880639 0.000000 14 H 4.085156 3.854288 1.078201 0.000000 15 H 2.873992 2.493459 1.079303 1.803280 0.000000 16 H 1.080284 1.801992 4.088848 5.152784 3.852867 17 S 4.277047 3.973108 6.751535 7.700472 6.071581 18 O 3.417264 3.187301 5.754580 6.729825 5.017606 19 O 5.312035 5.157231 7.995946 8.969954 7.383796 16 17 18 19 16 H 0.000000 17 S 3.623671 0.000000 18 O 2.844666 1.405085 0.000000 19 O 4.497935 1.404290 2.631001 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 -4.107464 0.764591 -0.432509 2 6 0 -3.725590 -0.516346 -0.592279 3 6 0 -2.437790 -0.986290 -0.051899 4 6 0 -1.958665 1.392176 0.534751 5 6 0 -3.232585 1.719600 0.249017 6 1 0 -5.059870 1.137798 -0.802555 7 1 0 -4.341779 -1.252023 -1.103676 8 1 0 -1.278171 2.072942 1.041797 9 1 0 -3.657076 2.686506 0.509729 10 6 0 -1.416463 0.075338 0.147004 11 6 0 -0.106568 -0.123092 -0.073798 12 1 0 0.307661 -1.071719 -0.383165 13 6 0 -2.233963 -2.251696 0.284582 14 1 0 -2.970146 -3.027940 0.150427 15 1 0 -1.315301 -2.604167 0.728114 16 1 0 0.643204 0.644295 0.052588 17 16 0 4.169155 -0.160410 -0.173491 18 8 0 3.185485 -0.387510 0.803794 19 8 0 5.099456 0.829409 -0.529621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2997891 0.2617500 0.2421291 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 300.7262961322 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001358 0.000061 -0.000113 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112389081403E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000627694 -0.000557695 -0.000888707 2 6 -0.001902655 -0.001362739 -0.000498384 3 6 -0.007978846 -0.000218557 -0.015044553 4 6 0.001490683 0.000164094 -0.000333945 5 6 -0.001102431 0.000034042 0.000183045 6 1 -0.000247735 0.000147578 0.000189026 7 1 -0.000534860 0.000242042 0.000657161 8 1 0.000198964 -0.000270988 -0.000443746 9 1 -0.000010750 -0.000137689 -0.000233571 10 6 0.004204054 0.001480810 -0.003795543 11 6 -0.004602810 0.000391049 0.002004249 12 1 -0.000449015 -0.000049787 -0.000146101 13 6 0.010208956 -0.000294817 0.015447659 14 1 0.000232377 -0.000347888 0.001561021 15 1 0.001219967 0.000501053 0.000952712 16 1 -0.000256056 0.000469331 0.000682522 17 16 0.000244980 0.000260653 0.000109569 18 8 -0.000086435 -0.000452231 -0.000407038 19 8 -0.000000694 0.000001741 0.000004623 ------------------------------------------------------------------- Cartesian Forces: Max 0.015447659 RMS 0.003533004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021372844 RMS 0.002527963 Search for a local minimum. Step number 47 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 47 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 ITU= -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01122682 RMS(Int)= 0.00000734 Iteration 2 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54388 0.00114 0.00000 0.00266 0.00266 2.54654 R2 2.76568 0.00047 0.00000 0.00110 0.00110 2.76678 R3 2.05563 0.00011 0.00000 0.00025 0.00025 2.05588 R4 2.78457 0.00333 0.00000 0.00778 0.00778 2.79235 R5 2.05489 0.00024 0.00000 0.00057 0.00057 2.05545 R6 2.80910 0.00241 0.00000 0.00564 0.00564 2.81474 R7 2.50417 0.02137 0.00000 0.05000 0.05000 2.55417 R8 2.54358 0.00134 0.00000 0.00315 0.00314 2.54672 R9 2.05591 0.00007 0.00000 0.00016 0.00016 2.05607 R10 2.78912 -0.00022 0.00000 -0.00052 -0.00053 2.78859 R11 2.05544 0.00009 0.00000 0.00021 0.00021 2.05565 R12 2.53812 -0.00539 0.00000 -0.01261 -0.01261 2.52550 R13 2.04159 -0.00037 0.00000 -0.00087 -0.00087 2.04072 R14 2.04144 -0.00036 0.00000 -0.00085 -0.00085 2.04059 R15 6.02313 0.00006 0.00000 0.00015 0.00015 6.02327 R16 2.03750 0.00139 0.00000 0.00325 0.00325 2.04076 R17 2.03959 0.00140 0.00000 0.00327 0.00327 2.04286 R18 2.65523 0.00001 0.00000 0.00002 0.00002 2.65524 R19 2.65372 0.00000 0.00000 -0.00001 -0.00001 2.65371 A1 2.10204 0.00006 0.00000 0.00014 0.00014 2.10218 A2 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A3 2.04645 -0.00006 0.00000 -0.00014 -0.00014 2.04631 A4 2.10350 0.00023 0.00000 0.00053 0.00053 2.10404 A5 2.13985 -0.00025 0.00000 -0.00059 -0.00059 2.13926 A6 2.03974 0.00002 0.00000 0.00006 0.00006 2.03979 A7 2.00619 -0.00109 0.00000 -0.00255 -0.00255 2.00364 A8 2.13187 0.00057 0.00000 0.00134 0.00134 2.13321 A9 2.14399 0.00051 0.00000 0.00119 0.00119 2.14519 A10 2.13971 -0.00010 0.00000 -0.00023 -0.00023 2.13948 A11 2.10476 0.00028 0.00000 0.00065 0.00065 2.10541 A12 2.03862 -0.00018 0.00000 -0.00042 -0.00042 2.03820 A13 2.10121 0.00021 0.00000 0.00049 0.00048 2.10170 A14 2.04699 -0.00012 0.00000 -0.00029 -0.00029 2.04670 A15 2.13498 -0.00009 0.00000 -0.00020 -0.00020 2.13478 A16 2.00418 0.00070 0.00000 0.00163 0.00163 2.00581 A17 2.14428 -0.00001 0.00000 -0.00003 -0.00003 2.14425 A18 2.13327 -0.00068 0.00000 -0.00159 -0.00159 2.13168 A19 2.15404 -0.00006 0.00000 -0.00015 -0.00015 2.15389 A20 2.15640 -0.00015 0.00000 -0.00035 -0.00035 2.15605 A21 1.97266 0.00021 0.00000 0.00050 0.00050 1.97315 A22 1.62188 0.00015 0.00000 0.00035 0.00035 1.62223 A23 2.15420 0.00055 0.00000 0.00128 0.00128 2.15548 A24 2.14971 0.00057 0.00000 0.00134 0.00134 2.15105 A25 1.97924 -0.00112 0.00000 -0.00262 -0.00262 1.97662 A26 2.42507 0.00000 0.00000 -0.00001 -0.00001 2.42506 A27 1.99082 0.00085 0.00000 0.00200 0.00200 1.99281 D1 0.02918 0.00013 0.00000 0.00031 0.00031 0.02949 D2 -3.12784 0.00001 0.00000 0.00003 0.00003 -3.12781 D3 -3.12062 0.00012 0.00000 0.00028 0.00028 -3.12035 D4 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D5 0.18478 -0.00022 0.00000 -0.00051 -0.00051 0.18427 D6 -2.95398 -0.00028 0.00000 -0.00066 -0.00066 -2.95464 D7 -2.94901 -0.00020 0.00000 -0.00048 -0.00048 -2.94949 D8 0.19542 -0.00027 0.00000 -0.00063 -0.00063 0.19479 D9 -0.41507 0.00072 0.00000 0.00168 0.00168 -0.41339 D10 2.67656 0.00059 0.00000 0.00139 0.00139 2.67796 D11 2.74109 0.00083 0.00000 0.00195 0.00195 2.74304 D12 -0.45046 0.00071 0.00000 0.00166 0.00166 -0.44880 D13 0.58428 -0.00090 0.00000 -0.00211 -0.00211 0.58216 D14 -2.50033 -0.00103 0.00000 -0.00240 -0.00240 -2.50272 D15 -2.50697 -0.00078 0.00000 -0.00183 -0.00183 -2.50879 D16 0.69162 -0.00090 0.00000 -0.00211 -0.00211 0.68950 D17 0.04683 0.00001 0.00000 0.00001 0.00001 0.04684 D18 -3.08568 0.00003 0.00000 0.00007 0.00007 -3.08561 D19 3.13450 -0.00017 0.00000 -0.00040 -0.00040 3.13410 D20 0.00199 -0.00015 0.00000 -0.00034 -0.00034 0.00165 D21 -3.13921 -0.00012 0.00000 -0.00027 -0.00027 -3.13948 D22 -0.00060 -0.00005 0.00000 -0.00011 -0.00011 -0.00071 D23 0.01744 -0.00010 0.00000 -0.00024 -0.00023 0.01721 D24 -3.12713 -0.00003 0.00000 -0.00008 -0.00008 -3.12721 D25 -0.40286 0.00033 0.00000 0.00077 0.00077 -0.40208 D26 2.68214 0.00048 0.00000 0.00111 0.00111 2.68326 D27 2.75295 0.00034 0.00000 0.00081 0.00081 2.75376 D28 -0.44523 0.00049 0.00000 0.00115 0.00115 -0.44409 D29 -0.03236 0.00029 0.00000 0.00068 0.00068 -0.03168 D30 3.12473 0.00040 0.00000 0.00093 0.00093 3.12566 D31 -3.11280 0.00011 0.00000 0.00026 0.00026 -3.11254 D32 0.04428 0.00022 0.00000 0.00052 0.00052 0.04480 D33 -2.71683 -0.00065 0.00000 -0.00153 -0.00153 -2.71836 D34 0.41073 -0.00076 0.00000 -0.00177 -0.00177 0.40897 D35 -1.91167 -0.00048 0.00000 -0.00113 -0.00113 -1.91279 D36 2.18890 0.00000 0.00000 0.00001 0.00001 2.18891 Item Value Threshold Converged? Maximum Force 0.021373 0.000450 NO RMS Force 0.002528 0.000300 NO Maximum Displacement 0.044668 0.001800 NO RMS Displacement 0.011229 0.001200 NO Predicted change in Energy=-2.547152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.432740 -1.052480 0.372687 2 6 0 -2.490929 -1.386942 1.276611 3 6 0 -1.279100 -0.557490 1.440682 4 6 0 -2.063663 0.750550 -0.539779 5 6 0 -3.252767 0.118478 -0.487605 6 1 0 -4.344500 -1.631359 0.241642 7 1 0 -2.583173 -2.256068 1.924067 8 1 0 -1.891478 1.624303 -1.164840 9 1 0 -4.111797 0.446757 -1.068654 10 6 0 -0.917335 0.262337 0.250887 11 6 0 0.347543 0.486528 -0.117748 12 1 0 1.201167 0.116950 0.430825 13 6 0 -0.593065 -0.505988 2.604102 14 1 0 -0.850911 -1.090928 3.474500 15 1 0 0.265401 0.132717 2.758144 16 1 0 0.621884 1.067026 -0.985967 17 16 0 4.087935 1.931595 -1.612743 18 8 0 3.122476 2.393710 -0.702454 19 8 0 4.526188 2.201203 -2.919365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347573 0.000000 3 C 2.454342 1.477646 0.000000 4 C 2.440877 2.837376 2.499747 0.000000 5 C 1.464116 2.441136 2.840877 1.347666 0.000000 6 H 1.087925 2.136967 3.462307 3.389148 2.187604 7 H 2.139432 1.087698 2.195321 3.921757 3.450071 8 H 3.450311 3.922706 3.453110 1.088023 2.139921 9 H 2.187759 3.389681 3.915284 2.137019 1.087804 10 C 2.840923 2.499686 1.489497 1.475660 2.453632 11 C 4.110914 3.675738 2.482871 2.462059 3.637924 12 H 4.779543 4.075367 2.761594 3.464482 4.547641 13 C 3.652619 2.477943 1.351608 3.691278 4.125849 14 H 4.035910 2.758260 2.145768 4.579984 4.788513 15 H 4.557559 3.478743 2.144196 4.084428 4.786710 16 H 4.772654 4.564080 3.484454 2.740694 4.020079 17 S 8.331097 7.914702 6.657628 6.355177 7.644556 18 O 7.483515 7.051265 5.716334 5.442653 6.772485 19 O 9.206986 8.928658 7.766709 7.154926 8.412095 6 7 8 9 10 6 H 0.000000 7 H 2.514576 0.000000 8 H 4.312174 5.007701 0.000000 9 H 2.467710 4.312579 2.515091 0.000000 10 C 3.915563 3.452088 2.192759 3.461183 0.000000 11 C 5.160414 4.503325 2.721057 4.559772 1.336439 12 H 5.817800 4.709799 3.792455 5.530352 2.131094 13 C 4.573942 2.736011 4.519839 5.174779 2.496617 14 H 4.790470 2.600409 5.475285 5.799837 3.496773 15 H 5.540391 3.810033 4.718767 5.822617 2.775248 16 H 5.783881 5.457440 2.580609 4.774862 2.132259 17 S 9.340200 8.634189 6.004034 8.350831 5.595736 18 O 8.535117 7.814952 5.093674 7.500628 4.666013 19 O 10.167085 9.688607 6.678145 9.006553 6.591027 11 12 13 14 15 11 C 0.000000 12 H 1.079904 0.000000 13 C 3.046030 2.886252 0.000000 14 H 4.102306 3.864447 1.079923 0.000000 15 H 2.898739 2.508450 1.081035 1.804612 0.000000 16 H 1.079836 1.801531 4.103544 5.169300 3.875356 17 S 4.279458 3.975241 6.755394 7.707651 6.078847 18 O 3.417524 3.187379 5.757326 6.736279 5.025008 19 O 5.315096 5.159811 8.002770 8.979579 7.393717 16 17 18 19 16 H 0.000000 17 S 3.626821 0.000000 18 O 2.844895 1.405094 0.000000 19 O 4.501997 1.404285 2.631000 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 -4.107203 0.773091 -0.430894 2 6 0 -3.728281 -0.509799 -0.593879 3 6 0 -2.437557 -0.986056 -0.054761 4 6 0 -1.953723 1.394245 0.535839 5 6 0 -3.228790 1.725177 0.251424 6 1 0 -5.059348 1.149377 -0.798873 7 1 0 -4.347620 -1.242730 -1.106050 8 1 0 -1.271368 2.073158 1.043048 9 1 0 -3.650803 2.692816 0.513905 10 6 0 -1.414013 0.077189 0.146417 11 6 0 -0.110563 -0.120363 -0.072813 12 1 0 0.303162 -1.068233 -0.383566 13 6 0 -2.230786 -2.278013 0.284259 14 1 0 -2.968327 -3.055147 0.148869 15 1 0 -1.311130 -2.634810 0.726487 16 1 0 0.638881 0.646347 0.055777 17 16 0 4.167517 -0.159739 -0.173968 18 8 0 3.182375 -0.386826 0.801847 19 8 0 5.099097 0.829603 -0.528055 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2778872 0.2619482 0.2420456 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 300.4226579375 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000911 -0.000047 0.000078 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113596386611E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001091797 -0.000200193 -0.000104699 2 6 0.001349252 0.001545874 0.000310615 3 6 0.006152162 0.000348588 0.011753861 4 6 -0.001135266 -0.000976781 -0.000068920 5 6 0.000614948 0.000457540 0.000515326 6 1 -0.000057948 0.000187286 0.000242756 7 1 -0.000323769 0.000647726 0.000529509 8 1 0.000085167 -0.000352797 -0.000400864 9 1 0.000145731 -0.000155094 -0.000172936 10 6 -0.003880754 -0.001816033 0.002518130 11 6 0.003171132 0.001619088 0.000077076 12 1 0.000241772 -0.000104314 -0.000002189 13 6 -0.006680695 -0.001636950 -0.013148473 14 1 -0.000274037 0.000400405 -0.001194033 15 1 -0.000913715 -0.000492553 -0.000772298 16 1 0.000259861 0.000718255 0.000209966 17 16 0.000236820 0.000259591 0.000124255 18 8 -0.000082601 -0.000452862 -0.000415179 19 8 0.000000142 0.000003223 -0.000001902 ------------------------------------------------------------------- Cartesian Forces: Max 0.013148473 RMS 0.002804056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017070006 RMS 0.002024713 Search for a local minimum. Step number 48 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 48 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 ITU= -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01167614 RMS(Int)= 0.00001049 Iteration 2 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54654 -0.00096 0.00000 -0.00280 -0.00280 2.54374 R2 2.76678 -0.00045 0.00000 -0.00131 -0.00131 2.76547 R3 2.05588 -0.00008 0.00000 -0.00024 -0.00024 2.05564 R4 2.79235 -0.00272 0.00000 -0.00795 -0.00795 2.78439 R5 2.05545 -0.00017 0.00000 -0.00051 -0.00051 2.05494 R6 2.81474 -0.00200 0.00000 -0.00587 -0.00587 2.80887 R7 2.55417 -0.01707 0.00000 -0.05000 -0.05000 2.50417 R8 2.54672 -0.00112 0.00000 -0.00327 -0.00327 2.54345 R9 2.05607 -0.00004 0.00000 -0.00012 -0.00012 2.05595 R10 2.78859 0.00008 0.00000 0.00023 0.00023 2.78883 R11 2.05565 -0.00007 0.00000 -0.00020 -0.00020 2.05545 R12 2.52550 0.00397 0.00000 0.01162 0.01162 2.53712 R13 2.04072 0.00026 0.00000 0.00077 0.00077 2.04150 R14 2.04059 0.00028 0.00000 0.00083 0.00083 2.04142 R15 6.02327 0.00006 0.00000 0.00018 0.00018 6.02345 R16 2.04076 -0.00111 0.00000 -0.00326 -0.00326 2.03750 R17 2.04286 -0.00113 0.00000 -0.00330 -0.00330 2.03956 R18 2.65524 0.00000 0.00000 -0.00001 -0.00001 2.65523 R19 2.65371 0.00000 0.00000 0.00001 0.00001 2.65372 A1 2.10218 -0.00002 0.00000 -0.00005 -0.00005 2.10213 A2 2.13466 -0.00003 0.00000 -0.00010 -0.00010 2.13456 A3 2.04631 0.00005 0.00000 0.00016 0.00016 2.04647 A4 2.10404 -0.00005 0.00000 -0.00013 -0.00013 2.10390 A5 2.13926 0.00011 0.00000 0.00032 0.00032 2.13958 A6 2.03979 -0.00006 0.00000 -0.00019 -0.00019 2.03961 A7 2.00364 0.00110 0.00000 0.00323 0.00324 2.00688 A8 2.13321 -0.00062 0.00000 -0.00180 -0.00181 2.13140 A9 2.14519 -0.00049 0.00000 -0.00143 -0.00143 2.14376 A10 2.13948 -0.00001 0.00000 -0.00002 -0.00002 2.13946 A11 2.10541 -0.00010 0.00000 -0.00028 -0.00028 2.10513 A12 2.03820 0.00010 0.00000 0.00030 0.00030 2.03850 A13 2.10170 -0.00013 0.00000 -0.00039 -0.00039 2.10130 A14 2.04670 0.00010 0.00000 0.00029 0.00029 2.04699 A15 2.13478 0.00003 0.00000 0.00010 0.00010 2.13489 A16 2.00581 -0.00032 0.00000 -0.00094 -0.00094 2.00486 A17 2.14425 -0.00005 0.00000 -0.00014 -0.00014 2.14411 A18 2.13168 0.00037 0.00000 0.00109 0.00109 2.13277 A19 2.15389 0.00011 0.00000 0.00031 0.00031 2.15420 A20 2.15605 0.00014 0.00000 0.00040 0.00040 2.15646 A21 1.97315 -0.00025 0.00000 -0.00072 -0.00072 1.97243 A22 1.62223 0.00014 0.00000 0.00040 0.00040 1.62262 A23 2.15548 -0.00044 0.00000 -0.00130 -0.00130 2.15418 A24 2.15105 -0.00042 0.00000 -0.00124 -0.00124 2.14981 A25 1.97662 0.00087 0.00000 0.00255 0.00255 1.97917 A26 2.42506 -0.00001 0.00000 -0.00002 -0.00002 2.42504 A27 1.99281 0.00085 0.00000 0.00248 0.00248 1.99529 D1 0.02949 -0.00025 0.00000 -0.00074 -0.00073 0.02876 D2 -3.12781 -0.00025 0.00000 -0.00073 -0.00073 -3.12854 D3 -3.12035 -0.00012 0.00000 -0.00034 -0.00034 -3.12069 D4 0.00554 -0.00011 0.00000 -0.00034 -0.00034 0.00520 D5 0.18427 -0.00036 0.00000 -0.00104 -0.00105 0.18322 D6 -2.95464 -0.00018 0.00000 -0.00052 -0.00052 -2.95516 D7 -2.94949 -0.00048 0.00000 -0.00142 -0.00142 -2.95091 D8 0.19479 -0.00030 0.00000 -0.00089 -0.00089 0.19390 D9 -0.41339 0.00061 0.00000 0.00178 0.00178 -0.41161 D10 2.67796 0.00062 0.00000 0.00181 0.00181 2.67977 D11 2.74304 0.00060 0.00000 0.00177 0.00177 2.74481 D12 -0.44880 0.00062 0.00000 0.00180 0.00181 -0.44699 D13 0.58216 -0.00084 0.00000 -0.00245 -0.00245 0.57972 D14 -2.50272 -0.00088 0.00000 -0.00256 -0.00256 -2.50529 D15 -2.50879 -0.00084 0.00000 -0.00247 -0.00247 -2.51126 D16 0.68950 -0.00088 0.00000 -0.00259 -0.00259 0.68692 D17 0.04684 -0.00010 0.00000 -0.00029 -0.00029 0.04655 D18 -3.08561 -0.00008 0.00000 -0.00022 -0.00022 -3.08583 D19 3.13410 -0.00004 0.00000 -0.00012 -0.00012 3.13398 D20 0.00165 -0.00002 0.00000 -0.00006 -0.00006 0.00159 D21 -3.13948 0.00023 0.00000 0.00068 0.00068 -3.13880 D22 -0.00071 0.00004 0.00000 0.00012 0.00012 -0.00059 D23 0.01721 0.00015 0.00000 0.00044 0.00043 0.01764 D24 -3.12721 -0.00004 0.00000 -0.00012 -0.00012 -3.12733 D25 -0.40208 0.00070 0.00000 0.00206 0.00206 -0.40002 D26 2.68326 0.00073 0.00000 0.00213 0.00213 2.68539 D27 2.75376 0.00063 0.00000 0.00183 0.00183 2.75559 D28 -0.44409 0.00065 0.00000 0.00190 0.00190 -0.44218 D29 -0.03168 0.00017 0.00000 0.00051 0.00051 -0.03117 D30 3.12566 0.00028 0.00000 0.00081 0.00081 3.12648 D31 -3.11254 0.00015 0.00000 0.00045 0.00045 -3.11209 D32 0.04480 0.00026 0.00000 0.00076 0.00076 0.04556 D33 -2.71836 -0.00066 0.00000 -0.00193 -0.00193 -2.72029 D34 0.40897 -0.00075 0.00000 -0.00220 -0.00220 0.40676 D35 -1.91279 -0.00048 0.00000 -0.00141 -0.00141 -1.91420 D36 2.18891 0.00000 0.00000 0.00001 0.00001 2.18892 Item Value Threshold Converged? Maximum Force 0.017070 0.000450 NO RMS Force 0.002025 0.000300 NO Maximum Displacement 0.049943 0.001800 NO RMS Displacement 0.011675 0.001200 NO Predicted change in Energy=-2.636643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.431152 -1.052658 0.381311 2 6 0 -2.488436 -1.384548 1.283029 3 6 0 -1.279628 -0.557116 1.441652 4 6 0 -2.066180 0.747877 -0.535899 5 6 0 -3.253324 0.116006 -0.481362 6 1 0 -4.343016 -1.631902 0.253678 7 1 0 -2.579057 -2.251671 1.932940 8 1 0 -1.895313 1.620744 -1.162451 9 1 0 -4.113213 0.442732 -1.061813 10 6 0 -0.918809 0.261344 0.254519 11 6 0 0.351920 0.487780 -0.114967 12 1 0 1.206055 0.118661 0.433925 13 6 0 -0.604815 -0.506709 2.580997 14 1 0 -0.862058 -1.090835 3.449980 15 1 0 0.252826 0.130941 2.731715 16 1 0 0.626829 1.069291 -0.982874 17 16 0 4.095575 1.933471 -1.610725 18 8 0 3.127976 2.393812 -0.701815 19 8 0 4.534954 2.203678 -2.916849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346091 0.000000 3 C 2.449273 1.473438 0.000000 4 C 2.438513 2.834437 2.496474 0.000000 5 C 1.463422 2.439220 2.836645 1.345936 0.000000 6 H 1.087800 2.135466 3.456992 3.386850 2.186983 7 H 2.138048 1.087427 2.191209 3.918609 3.448098 8 H 3.448054 3.919687 3.450145 1.087962 2.138297 9 H 2.187237 3.387792 3.911041 2.135426 1.087696 10 C 2.838053 2.496102 1.486390 1.475783 2.452061 11 C 4.114714 3.677992 2.485321 2.468206 3.642834 12 H 4.783142 4.077975 2.766010 3.470446 4.552342 13 C 3.622824 2.450173 1.325149 3.663962 4.096391 14 H 4.002303 2.725261 2.119575 4.551703 4.757107 15 H 4.527361 3.451075 2.118042 4.054097 4.755752 16 H 4.778167 4.567332 3.486848 2.748708 4.026892 17 S 8.338872 7.920370 6.664296 6.366169 7.654080 18 O 7.488222 7.054055 5.720962 5.451228 6.779232 19 O 9.216313 8.935455 7.773538 7.166816 8.423019 6 7 8 9 10 6 H 0.000000 7 H 2.513082 0.000000 8 H 4.310032 5.004453 0.000000 9 H 2.467271 4.310682 2.513349 0.000000 10 C 3.912745 3.448009 2.193019 3.459747 0.000000 11 C 5.164433 4.504347 2.725965 4.564643 1.342588 12 H 5.821439 4.710902 3.797782 5.535058 2.137193 13 C 4.544955 2.713393 4.494980 5.145907 2.470020 14 H 4.756697 2.568470 5.449293 5.768718 3.470242 15 H 5.510903 3.786086 4.690261 5.792268 2.743399 16 H 5.790066 5.459714 2.587962 4.781926 2.138438 17 S 9.348673 8.638500 6.015769 8.361089 5.605282 18 O 8.540202 7.816180 5.103258 7.508071 4.673164 19 O 10.177537 9.694315 6.690744 9.018475 6.601043 11 12 13 14 15 11 C 0.000000 12 H 1.080314 0.000000 13 C 3.028625 2.877544 0.000000 14 H 4.083455 3.851826 1.078196 0.000000 15 H 2.870671 2.487697 1.079288 1.803222 0.000000 16 H 1.080275 1.801810 4.086796 5.151031 3.849487 17 S 4.282787 3.977870 6.754160 7.702940 6.072283 18 O 3.418163 3.187474 5.755311 6.730567 5.017589 19 O 5.319082 5.162998 7.999359 8.973186 7.385062 16 17 18 19 16 H 0.000000 17 S 3.629490 0.000000 18 O 2.844131 1.405090 0.000000 19 O 4.505611 1.404288 2.630991 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 -4.110723 0.763224 -0.430855 2 6 0 -3.728591 -0.517761 -0.589012 3 6 0 -2.439090 -0.986303 -0.051725 4 6 0 -1.960469 1.393516 0.531168 5 6 0 -3.234752 1.720096 0.246400 6 1 0 -5.064458 1.134996 -0.798937 7 1 0 -4.346207 -1.254765 -1.096824 8 1 0 -1.279475 2.075850 1.035476 9 1 0 -3.658840 2.687697 0.505206 10 6 0 -1.418396 0.075866 0.146604 11 6 0 -0.108650 -0.122895 -0.071580 12 1 0 0.306128 -1.071772 -0.379263 13 6 0 -2.233354 -2.251839 0.283104 14 1 0 -2.969141 -3.028608 0.149855 15 1 0 -1.313471 -2.603956 0.724344 16 1 0 0.641104 0.644323 0.055856 17 16 0 4.172774 -0.160811 -0.172747 18 8 0 3.185670 -0.384068 0.801963 19 8 0 5.104845 0.827291 -0.529010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3025056 0.2613908 0.2417932 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 300.6971269533 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001337 0.000059 -0.000107 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112868294388E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000704661 -0.000558215 -0.000925246 2 6 -0.001869898 -0.001420679 -0.000436340 3 6 -0.008101197 -0.000205965 -0.014983902 4 6 0.001439952 0.000267880 -0.000357178 5 6 -0.001181857 0.000034416 0.000174361 6 1 -0.000251923 0.000142691 0.000181614 7 1 -0.000522717 0.000225142 0.000646008 8 1 0.000199275 -0.000264949 -0.000454688 9 1 -0.000015397 -0.000144778 -0.000244592 10 6 0.003645961 0.001348975 -0.003642123 11 6 -0.003921303 0.000534886 0.001805967 12 1 -0.000385797 -0.000054499 -0.000130302 13 6 0.010267034 -0.000312574 0.015513596 14 1 0.000243805 -0.000360200 0.001562956 15 1 0.001224731 0.000504117 0.000958196 16 1 -0.000214678 0.000457267 0.000622804 17 16 0.000240857 0.000258595 0.000109484 18 8 -0.000091724 -0.000453821 -0.000405037 19 8 -0.000000460 0.000001710 0.000004423 ------------------------------------------------------------------- Cartesian Forces: Max 0.015513596 RMS 0.003510961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021475780 RMS 0.002521606 Search for a local minimum. Step number 49 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 49 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 ITU= 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01118697 RMS(Int)= 0.00000734 Iteration 2 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54374 0.00124 0.00000 0.00290 0.00290 2.54664 R2 2.76547 0.00051 0.00000 0.00118 0.00118 2.76665 R3 2.05564 0.00011 0.00000 0.00027 0.00027 2.05591 R4 2.78439 0.00338 0.00000 0.00788 0.00788 2.79227 R5 2.05494 0.00025 0.00000 0.00058 0.00058 2.05552 R6 2.80887 0.00256 0.00000 0.00597 0.00597 2.81484 R7 2.50417 0.02148 0.00000 0.05000 0.05000 2.55417 R8 2.54345 0.00144 0.00000 0.00335 0.00335 2.54680 R9 2.05595 0.00008 0.00000 0.00019 0.00019 2.05614 R10 2.78883 -0.00008 0.00000 -0.00018 -0.00018 2.78865 R11 2.05545 0.00010 0.00000 0.00023 0.00023 2.05568 R12 2.53712 -0.00457 0.00000 -0.01063 -0.01063 2.52649 R13 2.04150 -0.00032 0.00000 -0.00074 -0.00074 2.04076 R14 2.04142 -0.00031 0.00000 -0.00072 -0.00072 2.04071 R15 6.02345 0.00006 0.00000 0.00013 0.00013 6.02358 R16 2.03750 0.00140 0.00000 0.00325 0.00325 2.04075 R17 2.03956 0.00140 0.00000 0.00327 0.00327 2.04283 R18 2.65523 0.00001 0.00000 0.00002 0.00002 2.65525 R19 2.65372 0.00000 0.00000 -0.00001 -0.00001 2.65371 A1 2.10213 0.00007 0.00000 0.00015 0.00015 2.10228 A2 2.13456 0.00000 0.00000 0.00000 0.00000 2.13457 A3 2.04647 -0.00007 0.00000 -0.00015 -0.00015 2.04631 A4 2.10390 0.00024 0.00000 0.00055 0.00055 2.10446 A5 2.13958 -0.00026 0.00000 -0.00060 -0.00060 2.13898 A6 2.03961 0.00002 0.00000 0.00004 0.00004 2.03965 A7 2.00688 -0.00109 0.00000 -0.00254 -0.00254 2.00433 A8 2.13140 0.00056 0.00000 0.00131 0.00131 2.13271 A9 2.14376 0.00052 0.00000 0.00122 0.00122 2.14498 A10 2.13946 -0.00010 0.00000 -0.00024 -0.00024 2.13922 A11 2.10513 0.00029 0.00000 0.00067 0.00067 2.10580 A12 2.03850 -0.00018 0.00000 -0.00042 -0.00042 2.03808 A13 2.10130 0.00021 0.00000 0.00049 0.00049 2.10179 A14 2.04699 -0.00013 0.00000 -0.00029 -0.00029 2.04670 A15 2.13489 -0.00008 0.00000 -0.00019 -0.00019 2.13469 A16 2.00486 0.00065 0.00000 0.00152 0.00152 2.00638 A17 2.14411 0.00001 0.00000 0.00003 0.00003 2.14414 A18 2.13277 -0.00066 0.00000 -0.00154 -0.00154 2.13123 A19 2.15420 -0.00004 0.00000 -0.00010 -0.00010 2.15410 A20 2.15646 -0.00013 0.00000 -0.00030 -0.00030 2.15616 A21 1.97243 0.00017 0.00000 0.00040 0.00040 1.97283 A22 1.62262 0.00012 0.00000 0.00028 0.00028 1.62291 A23 2.15418 0.00055 0.00000 0.00128 0.00128 2.15545 A24 2.14981 0.00058 0.00000 0.00134 0.00134 2.15115 A25 1.97917 -0.00112 0.00000 -0.00262 -0.00262 1.97655 A26 2.42504 0.00000 0.00000 -0.00001 -0.00001 2.42503 A27 1.99529 0.00084 0.00000 0.00196 0.00196 1.99725 D1 0.02876 0.00013 0.00000 0.00031 0.00031 0.02906 D2 -3.12854 0.00001 0.00000 0.00003 0.00003 -3.12851 D3 -3.12069 0.00012 0.00000 0.00028 0.00028 -3.12041 D4 0.00520 0.00000 0.00000 0.00000 0.00000 0.00521 D5 0.18322 -0.00020 0.00000 -0.00047 -0.00047 0.18275 D6 -2.95516 -0.00028 0.00000 -0.00065 -0.00065 -2.95581 D7 -2.95091 -0.00019 0.00000 -0.00044 -0.00045 -2.95135 D8 0.19390 -0.00027 0.00000 -0.00063 -0.00063 0.19327 D9 -0.41161 0.00069 0.00000 0.00160 0.00160 -0.41001 D10 2.67977 0.00059 0.00000 0.00136 0.00136 2.68113 D11 2.74481 0.00080 0.00000 0.00187 0.00187 2.74668 D12 -0.44699 0.00070 0.00000 0.00163 0.00163 -0.44536 D13 0.57972 -0.00088 0.00000 -0.00204 -0.00204 0.57768 D14 -2.50529 -0.00100 0.00000 -0.00232 -0.00232 -2.50761 D15 -2.51126 -0.00077 0.00000 -0.00180 -0.00180 -2.51307 D16 0.68692 -0.00090 0.00000 -0.00209 -0.00209 0.68483 D17 0.04655 0.00001 0.00000 0.00001 0.00001 0.04657 D18 -3.08583 0.00003 0.00000 0.00006 0.00006 -3.08577 D19 3.13398 -0.00015 0.00000 -0.00035 -0.00035 3.13363 D20 0.00159 -0.00013 0.00000 -0.00030 -0.00030 0.00129 D21 -3.13880 -0.00013 0.00000 -0.00030 -0.00030 -3.13910 D22 -0.00059 -0.00005 0.00000 -0.00011 -0.00011 -0.00070 D23 0.01764 -0.00010 0.00000 -0.00022 -0.00022 0.01742 D24 -3.12733 -0.00001 0.00000 -0.00003 -0.00003 -3.12737 D25 -0.40002 0.00031 0.00000 0.00073 0.00073 -0.39929 D26 2.68539 0.00046 0.00000 0.00107 0.00107 2.68646 D27 2.75559 0.00034 0.00000 0.00080 0.00080 2.75639 D28 -0.44218 0.00049 0.00000 0.00114 0.00114 -0.44105 D29 -0.03117 0.00028 0.00000 0.00065 0.00065 -0.03052 D30 3.12648 0.00037 0.00000 0.00085 0.00085 3.12733 D31 -3.11209 0.00010 0.00000 0.00024 0.00024 -3.11184 D32 0.04556 0.00019 0.00000 0.00045 0.00045 0.04601 D33 -2.72029 -0.00066 0.00000 -0.00155 -0.00155 -2.72184 D34 0.40676 -0.00075 0.00000 -0.00174 -0.00174 0.40503 D35 -1.91420 -0.00048 0.00000 -0.00111 -0.00111 -1.91531 D36 2.18892 0.00000 0.00000 0.00001 0.00001 2.18893 Item Value Threshold Converged? Maximum Force 0.021476 0.000450 NO RMS Force 0.002522 0.000300 NO Maximum Displacement 0.045397 0.001800 NO RMS Displacement 0.011189 0.001200 NO Predicted change in Energy=-2.503006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.435122 -1.051777 0.374486 2 6 0 -2.493361 -1.385672 1.278748 3 6 0 -1.279794 -0.558380 1.440503 4 6 0 -2.064462 0.748343 -0.541452 5 6 0 -3.253929 0.116933 -0.488485 6 1 0 -4.347942 -1.629463 0.245436 7 1 0 -2.587174 -2.252966 1.928493 8 1 0 -1.891831 1.620704 -1.168398 9 1 0 -4.112486 0.444457 -1.070685 10 6 0 -0.918452 0.261797 0.250757 11 6 0 0.346888 0.488358 -0.116740 12 1 0 1.200770 0.119803 0.432157 13 6 0 -0.591650 -0.508845 2.602762 14 1 0 -0.849251 -1.093640 3.473324 15 1 0 0.268362 0.128007 2.755739 16 1 0 0.621203 1.070350 -0.984040 17 16 0 4.092769 1.934422 -1.613209 18 8 0 3.123426 2.393472 -0.705495 19 8 0 4.533173 2.204994 -2.918907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347623 0.000000 3 C 2.454642 1.477607 0.000000 4 C 2.440918 2.837446 2.500274 0.000000 5 C 1.464047 2.441188 2.841523 1.347708 0.000000 6 H 1.087941 2.136969 3.462504 3.389312 2.187556 7 H 2.139348 1.087736 2.195222 3.921952 3.450039 8 H 3.450274 3.922838 3.453890 1.088061 2.139841 9 H 2.187706 3.389804 3.916107 2.137017 1.087818 10 C 2.841551 2.500252 1.489548 1.475690 2.453960 11 C 4.113018 3.677825 2.483296 2.462231 3.638961 12 H 4.781989 4.077962 2.762226 3.464782 4.548839 13 C 3.653125 2.477569 1.351608 3.692665 4.127365 14 H 4.036246 2.757634 2.145748 4.581273 4.789979 15 H 4.558294 3.478482 2.144239 4.086361 4.788700 16 H 4.775226 4.566482 3.484962 2.740870 4.021346 17 S 8.338912 7.922345 6.663607 6.361363 7.651290 18 O 7.486697 7.054604 5.719010 5.444955 6.774982 19 O 9.216654 8.937862 7.773756 7.162605 8.420565 6 7 8 9 10 6 H 0.000000 7 H 2.514307 0.000000 8 H 4.312191 5.007949 0.000000 9 H 2.467540 4.312509 2.514839 0.000000 10 C 3.916413 3.453037 2.192737 3.461420 0.000000 11 C 5.163116 4.506280 2.720304 4.560478 1.336963 12 H 5.820910 4.713552 3.791920 5.531241 2.131706 13 C 4.574112 2.734724 4.521847 5.176803 2.496521 14 H 4.790324 2.598253 5.477245 5.801936 3.496704 15 H 5.540810 3.808865 4.721591 5.825246 2.775132 16 H 5.787313 5.460857 2.579189 4.775674 2.132843 17 S 9.348873 8.642888 6.009302 8.357065 5.602176 18 O 8.538712 7.819093 5.095512 7.502696 4.668536 19 O 10.177933 9.698971 6.684785 9.014591 6.598712 11 12 13 14 15 11 C 0.000000 12 H 1.079923 0.000000 13 C 3.044825 2.884354 0.000000 14 H 4.101466 3.863124 1.079917 0.000000 15 H 2.896058 2.503694 1.081019 1.804552 0.000000 16 H 1.079895 1.801403 4.102441 5.168479 3.872784 17 S 4.285107 3.979953 6.759272 7.711390 6.080866 18 O 3.418369 3.187542 5.759322 6.738296 5.026316 19 O 5.322026 5.165517 8.007345 8.983991 7.396222 16 17 18 19 16 H 0.000000 17 S 3.632389 0.000000 18 O 2.844180 1.405098 0.000000 19 O 4.509395 1.404284 2.630990 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 -4.110966 0.771884 -0.429317 2 6 0 -3.731805 -0.511194 -0.590674 3 6 0 -2.439405 -0.986154 -0.054542 4 6 0 -1.955946 1.395689 0.532367 5 6 0 -3.231454 1.725834 0.248820 6 1 0 -5.064399 1.146789 -0.795413 7 1 0 -4.352576 -1.245425 -1.099317 8 1 0 -1.273103 2.076181 1.036880 9 1 0 -3.653061 2.694192 0.509358 10 6 0 -1.416272 0.077660 0.146087 11 6 0 -0.111956 -0.120428 -0.070685 12 1 0 0.302371 -1.068610 -0.379746 13 6 0 -2.230859 -2.278263 0.282811 14 1 0 -2.968078 -3.055841 0.148270 15 1 0 -1.310051 -2.634807 0.722800 16 1 0 0.637572 0.646115 0.058898 17 16 0 4.171741 -0.160124 -0.173214 18 8 0 3.183184 -0.383423 0.800025 19 8 0 5.104998 0.827576 -0.527463 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2802206 0.2615118 0.2416418 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 300.3691957846 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000913 -0.000045 0.000082 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114095639890E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001132424 -0.000197539 -0.000069649 2 6 0.001324610 0.001551484 0.000258675 3 6 0.006132320 0.000396694 0.011621270 4 6 -0.001092847 -0.000988968 -0.000002251 5 6 0.000663530 0.000475247 0.000541326 6 1 -0.000049745 0.000186638 0.000240026 7 1 -0.000311719 0.000640793 0.000508116 8 1 0.000088900 -0.000364905 -0.000397309 9 1 0.000153571 -0.000161398 -0.000176751 10 6 -0.003352244 -0.001769875 0.002327409 11 6 0.002611176 0.001551982 0.000249789 12 1 0.000190014 -0.000098598 0.000003352 13 6 -0.006674269 -0.001600082 -0.013074577 14 1 -0.000268093 0.000391617 -0.001190379 15 1 -0.000913396 -0.000484712 -0.000767393 16 1 0.000220526 0.000665484 0.000219615 17 16 0.000233334 0.000257703 0.000123164 18 8 -0.000088361 -0.000454643 -0.000412911 19 8 0.000000269 0.000003077 -0.000001522 ------------------------------------------------------------------- Cartesian Forces: Max 0.013074577 RMS 0.002760236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016988108 RMS 0.002001973 Search for a local minimum. Step number 50 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 50 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 ITU= 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01155015 RMS(Int)= 0.00001049 Iteration 2 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54664 -0.00103 0.00000 -0.00303 -0.00303 2.54361 R2 2.76665 -0.00047 0.00000 -0.00139 -0.00139 2.76526 R3 2.05591 -0.00009 0.00000 -0.00025 -0.00025 2.05566 R4 2.79227 -0.00273 0.00000 -0.00804 -0.00804 2.78423 R5 2.05552 -0.00018 0.00000 -0.00053 -0.00053 2.05499 R6 2.81484 -0.00211 0.00000 -0.00620 -0.00620 2.80864 R7 2.55417 -0.01699 0.00000 -0.05000 -0.05000 2.50417 R8 2.54680 -0.00118 0.00000 -0.00347 -0.00347 2.54333 R9 2.05614 -0.00005 0.00000 -0.00015 -0.00015 2.05599 R10 2.78865 -0.00004 0.00000 -0.00011 -0.00011 2.78854 R11 2.05568 -0.00008 0.00000 -0.00022 -0.00022 2.05546 R12 2.52649 0.00327 0.00000 0.00964 0.00964 2.53613 R13 2.04076 0.00022 0.00000 0.00064 0.00064 2.04140 R14 2.04071 0.00024 0.00000 0.00070 0.00070 2.04141 R15 6.02358 0.00005 0.00000 0.00016 0.00016 6.02374 R16 2.04075 -0.00111 0.00000 -0.00326 -0.00326 2.03749 R17 2.04283 -0.00112 0.00000 -0.00330 -0.00330 2.03953 R18 2.65525 0.00000 0.00000 -0.00001 -0.00001 2.65524 R19 2.65371 0.00000 0.00000 0.00001 0.00001 2.65372 A1 2.10228 -0.00002 0.00000 -0.00007 -0.00007 2.10221 A2 2.13457 -0.00003 0.00000 -0.00010 -0.00010 2.13447 A3 2.04631 0.00006 0.00000 0.00017 0.00017 2.04648 A4 2.10446 -0.00006 0.00000 -0.00017 -0.00017 2.10429 A5 2.13898 0.00011 0.00000 0.00033 0.00033 2.13931 A6 2.03965 -0.00006 0.00000 -0.00017 -0.00017 2.03948 A7 2.00433 0.00109 0.00000 0.00320 0.00320 2.00753 A8 2.13271 -0.00060 0.00000 -0.00176 -0.00176 2.13095 A9 2.14498 -0.00049 0.00000 -0.00143 -0.00144 2.14354 A10 2.13922 0.00000 0.00000 0.00001 0.00001 2.13923 A11 2.10580 -0.00011 0.00000 -0.00031 -0.00032 2.10548 A12 2.03808 0.00010 0.00000 0.00031 0.00031 2.03839 A13 2.10179 -0.00014 0.00000 -0.00040 -0.00040 2.10139 A14 2.04670 0.00010 0.00000 0.00030 0.00030 2.04699 A15 2.13469 0.00003 0.00000 0.00010 0.00010 2.13480 A16 2.00638 -0.00029 0.00000 -0.00085 -0.00085 2.00553 A17 2.14414 -0.00006 0.00000 -0.00019 -0.00019 2.14395 A18 2.13123 0.00036 0.00000 0.00105 0.00105 2.13228 A19 2.15410 0.00009 0.00000 0.00026 0.00026 2.15436 A20 2.15616 0.00012 0.00000 0.00035 0.00035 2.15651 A21 1.97283 -0.00021 0.00000 -0.00061 -0.00061 1.97221 A22 1.62291 0.00011 0.00000 0.00032 0.00032 1.62322 A23 2.15545 -0.00044 0.00000 -0.00130 -0.00130 2.15415 A24 2.15115 -0.00042 0.00000 -0.00125 -0.00125 2.14990 A25 1.97655 0.00087 0.00000 0.00255 0.00255 1.97910 A26 2.42503 -0.00001 0.00000 -0.00002 -0.00002 2.42502 A27 1.99725 0.00084 0.00000 0.00246 0.00246 1.99971 D1 0.02906 -0.00024 0.00000 -0.00071 -0.00071 0.02835 D2 -3.12851 -0.00024 0.00000 -0.00069 -0.00069 -3.12920 D3 -3.12041 -0.00012 0.00000 -0.00034 -0.00034 -3.12075 D4 0.00521 -0.00011 0.00000 -0.00032 -0.00032 0.00488 D5 0.18275 -0.00035 0.00000 -0.00103 -0.00103 0.18172 D6 -2.95581 -0.00019 0.00000 -0.00055 -0.00055 -2.95636 D7 -2.95135 -0.00047 0.00000 -0.00138 -0.00138 -2.95273 D8 0.19327 -0.00030 0.00000 -0.00090 -0.00090 0.19238 D9 -0.41001 0.00059 0.00000 0.00175 0.00175 -0.40826 D10 2.68113 0.00062 0.00000 0.00182 0.00182 2.68295 D11 2.74668 0.00059 0.00000 0.00172 0.00173 2.74840 D12 -0.44536 0.00061 0.00000 0.00180 0.00180 -0.44356 D13 0.57768 -0.00081 0.00000 -0.00238 -0.00238 0.57530 D14 -2.50761 -0.00085 0.00000 -0.00251 -0.00251 -2.51012 D15 -2.51307 -0.00083 0.00000 -0.00245 -0.00245 -2.51552 D16 0.68483 -0.00087 0.00000 -0.00257 -0.00257 0.68226 D17 0.04657 -0.00010 0.00000 -0.00028 -0.00028 0.04628 D18 -3.08577 -0.00008 0.00000 -0.00024 -0.00024 -3.08601 D19 3.13363 -0.00002 0.00000 -0.00007 -0.00007 3.13356 D20 0.00129 -0.00001 0.00000 -0.00002 -0.00002 0.00126 D21 -3.13910 0.00021 0.00000 0.00063 0.00063 -3.13847 D22 -0.00070 0.00004 0.00000 0.00012 0.00012 -0.00058 D23 0.01742 0.00014 0.00000 0.00041 0.00041 0.01782 D24 -3.12737 -0.00003 0.00000 -0.00010 -0.00010 -3.12747 D25 -0.39929 0.00069 0.00000 0.00203 0.00202 -0.39726 D26 2.68646 0.00072 0.00000 0.00210 0.00210 2.68856 D27 2.75639 0.00062 0.00000 0.00182 0.00182 2.75821 D28 -0.44105 0.00065 0.00000 0.00190 0.00190 -0.43915 D29 -0.03052 0.00016 0.00000 0.00048 0.00048 -0.03004 D30 3.12733 0.00025 0.00000 0.00073 0.00074 3.12806 D31 -3.11184 0.00014 0.00000 0.00042 0.00042 -3.11143 D32 0.04601 0.00023 0.00000 0.00067 0.00067 0.04667 D33 -2.72184 -0.00067 0.00000 -0.00197 -0.00197 -2.72381 D34 0.40503 -0.00074 0.00000 -0.00219 -0.00219 0.40284 D35 -1.91531 -0.00048 0.00000 -0.00141 -0.00141 -1.91672 D36 2.18893 0.00000 0.00000 0.00001 0.00001 2.18894 Item Value Threshold Converged? Maximum Force 0.016988 0.000450 NO RMS Force 0.002002 0.000300 NO Maximum Displacement 0.050247 0.001800 NO RMS Displacement 0.011549 0.001200 NO Predicted change in Energy=-2.594277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.433059 -1.051821 0.382942 2 6 0 -2.490509 -1.383149 1.284936 3 6 0 -1.280049 -0.557862 1.441310 4 6 0 -2.066543 0.745738 -0.537560 5 6 0 -3.253972 0.114600 -0.482318 6 1 0 -4.345955 -1.629871 0.257227 7 1 0 -2.582683 -2.248470 1.937071 8 1 0 -1.895151 1.617199 -1.165962 9 1 0 -4.113340 0.440591 -1.063963 10 6 0 -0.919707 0.260856 0.254362 11 6 0 0.350504 0.489454 -0.113653 12 1 0 1.204779 0.121344 0.435600 13 6 0 -0.603157 -0.509375 2.579504 14 1 0 -0.860111 -1.093387 3.448643 15 1 0 0.256001 0.126459 2.729149 16 1 0 0.625356 1.072367 -0.980627 17 16 0 4.099554 1.935936 -1.610915 18 8 0 3.128086 2.393290 -0.704623 19 8 0 4.541093 2.207000 -2.916131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346021 0.000000 3 C 2.449406 1.473351 0.000000 4 C 2.438423 2.834325 2.496773 0.000000 5 C 1.463313 2.439122 2.837062 1.345873 0.000000 6 H 1.087807 2.135354 3.457027 3.386875 2.186900 7 H 2.137855 1.087454 2.191071 3.918607 3.447923 8 H 3.447888 3.919622 3.450668 1.087984 2.138123 9 H 2.187146 3.387762 3.911629 2.135320 1.087701 10 C 2.838413 2.496448 1.486267 1.475630 2.452117 11 C 4.115517 3.678864 2.484649 2.467285 3.642619 12 H 4.784206 4.079218 2.765347 3.469648 4.552261 13 C 3.623186 2.449792 1.325149 3.665092 4.097672 14 H 4.002539 2.724663 2.119557 4.552766 4.758388 15 H 4.527935 3.450794 2.118082 4.055750 4.757475 16 H 4.779354 4.568473 3.486257 2.747602 4.026763 17 S 8.345203 7.926613 6.668975 6.370982 7.659330 18 O 7.490008 7.056093 5.722410 5.452203 6.780303 19 O 9.224473 8.943241 7.779296 7.173127 8.429984 6 7 8 9 10 6 H 0.000000 7 H 2.512701 0.000000 8 H 4.309915 5.004489 0.000000 9 H 2.467076 4.310471 2.513001 0.000000 10 C 3.913314 3.448727 2.192824 3.459707 0.000000 11 C 5.165831 4.506138 2.724358 4.564140 1.342061 12 H 5.823162 4.713312 3.796333 5.534708 2.136762 13 C 4.544999 2.712139 4.496674 5.147686 2.469766 14 H 4.756476 2.566383 5.450978 5.770632 3.470008 15 H 5.511178 3.784944 4.692723 5.794611 2.743159 16 H 5.792090 5.461908 2.585372 4.781352 2.137983 17 S 9.355829 8.645794 6.019639 8.365814 5.610538 18 O 8.542381 7.819039 5.103730 7.508689 4.674565 19 O 10.186825 9.703246 6.695984 9.024962 6.607560 11 12 13 14 15 11 C 0.000000 12 H 1.080264 0.000000 13 C 3.026587 2.874503 0.000000 14 H 4.081780 3.849386 1.078192 0.000000 15 H 2.867441 2.482050 1.079273 1.803164 0.000000 16 H 1.080266 1.801630 4.084811 5.149324 3.846245 17 S 4.288296 3.982548 6.756822 7.705466 6.073159 18 O 3.418889 3.187625 5.756139 6.731438 5.017787 19 O 5.325870 5.168661 8.002750 8.976409 7.386464 16 17 18 19 16 H 0.000000 17 S 3.634978 0.000000 18 O 2.843356 1.405094 0.000000 19 O 4.512933 1.404287 2.630981 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 -4.113746 0.762069 -0.429278 2 6 0 -3.731478 -0.518994 -0.585873 3 6 0 -2.440406 -0.986312 -0.051541 4 6 0 -1.962066 1.394758 0.527739 5 6 0 -3.236659 1.720648 0.243870 6 1 0 -5.068710 1.132554 -0.795488 7 1 0 -4.350511 -1.257211 -1.090245 8 1 0 -1.280523 2.078556 1.029365 9 1 0 -3.660260 2.688977 0.500768 10 6 0 -1.420231 0.076280 0.146274 11 6 0 -0.110660 -0.122917 -0.069301 12 1 0 0.304583 -1.072075 -0.375308 13 6 0 -2.232935 -2.252013 0.281592 14 1 0 -2.968384 -3.029227 0.149114 15 1 0 -1.311917 -2.603893 0.720610 16 1 0 0.639127 0.644096 0.059098 17 16 0 4.176234 -0.161212 -0.172010 18 8 0 3.185765 -0.380670 0.800151 19 8 0 5.109977 0.825232 -0.528483 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3050648 0.2610518 0.2414752 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 300.6701400191 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001316 0.000057 -0.000102 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113320943206E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000779250 -0.000558216 -0.000959421 2 6 -0.001839745 -0.001475287 -0.000375857 3 6 -0.008216973 -0.000198632 -0.014923815 4 6 0.001387868 0.000365194 -0.000384973 5 6 -0.001257700 0.000032815 0.000162471 6 1 -0.000256039 0.000138025 0.000174608 7 1 -0.000511290 0.000208830 0.000635468 8 1 0.000198757 -0.000257639 -0.000463788 9 1 -0.000020506 -0.000150278 -0.000253480 10 6 0.003083456 0.001221659 -0.003484713 11 6 -0.003238952 0.000674900 0.001604872 12 1 -0.000322537 -0.000058706 -0.000114313 13 6 0.010323263 -0.000331643 0.015577622 14 1 0.000253816 -0.000371069 0.001565273 15 1 0.001229051 0.000507373 0.000963804 16 1 -0.000173001 0.000449762 0.000565815 17 16 0.000237002 0.000256604 0.000109484 18 8 -0.000096956 -0.000455422 -0.000403249 19 8 -0.000000265 0.000001732 0.000004194 ------------------------------------------------------------------- Cartesian Forces: Max 0.015577622 RMS 0.003492880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021575644 RMS 0.002518632 Search for a local minimum. Step number 51 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 51 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 ITU= 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01117166 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54361 0.00134 0.00000 0.00312 0.00312 2.54673 R2 2.76526 0.00054 0.00000 0.00126 0.00126 2.76652 R3 2.05566 0.00012 0.00000 0.00028 0.00028 2.05594 R4 2.78423 0.00344 0.00000 0.00797 0.00797 2.79220 R5 2.05499 0.00026 0.00000 0.00060 0.00060 2.05559 R6 2.80864 0.00272 0.00000 0.00629 0.00629 2.81493 R7 2.50417 0.02158 0.00000 0.05000 0.05000 2.55417 R8 2.54333 0.00153 0.00000 0.00354 0.00354 2.54687 R9 2.05599 0.00009 0.00000 0.00022 0.00022 2.05621 R10 2.78854 0.00007 0.00000 0.00017 0.00017 2.78871 R11 2.05546 0.00011 0.00000 0.00025 0.00025 2.05570 R12 2.53613 -0.00374 0.00000 -0.00866 -0.00866 2.52746 R13 2.04140 -0.00026 0.00000 -0.00061 -0.00061 2.04079 R14 2.04141 -0.00026 0.00000 -0.00059 -0.00059 2.04081 R15 6.02374 0.00005 0.00000 0.00011 0.00011 6.02385 R16 2.03749 0.00140 0.00000 0.00325 0.00325 2.04074 R17 2.03953 0.00141 0.00000 0.00327 0.00327 2.04280 R18 2.65524 0.00001 0.00000 0.00001 0.00001 2.65526 R19 2.65372 0.00000 0.00000 -0.00001 -0.00001 2.65371 A1 2.10221 0.00007 0.00000 0.00017 0.00017 2.10238 A2 2.13447 0.00000 0.00000 0.00000 0.00000 2.13447 A3 2.04648 -0.00007 0.00000 -0.00017 -0.00017 2.04631 A4 2.10429 0.00025 0.00000 0.00057 0.00057 2.10486 A5 2.13931 -0.00026 0.00000 -0.00060 -0.00060 2.13871 A6 2.03948 0.00001 0.00000 0.00003 0.00003 2.03951 A7 2.00753 -0.00109 0.00000 -0.00253 -0.00253 2.00500 A8 2.13095 0.00055 0.00000 0.00128 0.00128 2.13223 A9 2.14354 0.00054 0.00000 0.00125 0.00125 2.14479 A10 2.13923 -0.00011 0.00000 -0.00026 -0.00026 2.13897 A11 2.10548 0.00030 0.00000 0.00068 0.00068 2.10616 A12 2.03839 -0.00018 0.00000 -0.00043 -0.00042 2.03796 A13 2.10139 0.00021 0.00000 0.00049 0.00049 2.10188 A14 2.04699 -0.00013 0.00000 -0.00030 -0.00030 2.04669 A15 2.13480 -0.00008 0.00000 -0.00019 -0.00019 2.13461 A16 2.00553 0.00061 0.00000 0.00141 0.00141 2.00694 A17 2.14395 0.00004 0.00000 0.00009 0.00009 2.14405 A18 2.13228 -0.00064 0.00000 -0.00149 -0.00149 2.13079 A19 2.15436 -0.00002 0.00000 -0.00005 -0.00005 2.15431 A20 2.15651 -0.00011 0.00000 -0.00025 -0.00025 2.15626 A21 1.97221 0.00013 0.00000 0.00029 0.00029 1.97251 A22 1.62322 0.00009 0.00000 0.00022 0.00022 1.62344 A23 2.15415 0.00055 0.00000 0.00127 0.00127 2.15542 A24 2.14990 0.00058 0.00000 0.00135 0.00135 2.15125 A25 1.97910 -0.00113 0.00000 -0.00262 -0.00262 1.97648 A26 2.42502 0.00000 0.00000 -0.00001 -0.00001 2.42501 A27 1.99971 0.00083 0.00000 0.00193 0.00193 2.00165 D1 0.02835 0.00013 0.00000 0.00031 0.00031 0.02866 D2 -3.12920 0.00001 0.00000 0.00003 0.00003 -3.12917 D3 -3.12075 0.00012 0.00000 0.00028 0.00028 -3.12047 D4 0.00488 0.00000 0.00000 0.00000 0.00000 0.00489 D5 0.18172 -0.00019 0.00000 -0.00044 -0.00044 0.18128 D6 -2.95636 -0.00028 0.00000 -0.00065 -0.00065 -2.95700 D7 -2.95273 -0.00018 0.00000 -0.00041 -0.00042 -2.95315 D8 0.19238 -0.00027 0.00000 -0.00062 -0.00062 0.19176 D9 -0.40826 0.00066 0.00000 0.00153 0.00152 -0.40674 D10 2.68295 0.00057 0.00000 0.00133 0.00133 2.68429 D11 2.74840 0.00077 0.00000 0.00179 0.00179 2.75019 D12 -0.44356 0.00069 0.00000 0.00160 0.00160 -0.44197 D13 0.57530 -0.00085 0.00000 -0.00198 -0.00197 0.57332 D14 -2.51012 -0.00097 0.00000 -0.00225 -0.00225 -2.51237 D15 -2.51552 -0.00077 0.00000 -0.00178 -0.00178 -2.51730 D16 0.68226 -0.00089 0.00000 -0.00206 -0.00206 0.68020 D17 0.04628 0.00001 0.00000 0.00001 0.00001 0.04630 D18 -3.08601 0.00002 0.00000 0.00005 0.00005 -3.08596 D19 3.13356 -0.00013 0.00000 -0.00030 -0.00030 3.13325 D20 0.00126 -0.00012 0.00000 -0.00027 -0.00027 0.00099 D21 -3.13847 -0.00014 0.00000 -0.00032 -0.00032 -3.13879 D22 -0.00058 -0.00004 0.00000 -0.00010 -0.00010 -0.00068 D23 0.01782 -0.00009 0.00000 -0.00021 -0.00021 0.01761 D24 -3.12747 0.00000 0.00000 0.00000 0.00000 -3.12746 D25 -0.39726 0.00030 0.00000 0.00070 0.00070 -0.39657 D26 2.68856 0.00044 0.00000 0.00103 0.00103 2.68959 D27 2.75821 0.00034 0.00000 0.00080 0.00080 2.75901 D28 -0.43915 0.00049 0.00000 0.00113 0.00113 -0.43802 D29 -0.03004 0.00027 0.00000 0.00061 0.00061 -0.02942 D30 3.12806 0.00034 0.00000 0.00078 0.00078 3.12884 D31 -3.11143 0.00010 0.00000 0.00022 0.00022 -3.11121 D32 0.04667 0.00017 0.00000 0.00039 0.00039 0.04706 D33 -2.72381 -0.00067 0.00000 -0.00156 -0.00156 -2.72537 D34 0.40284 -0.00074 0.00000 -0.00171 -0.00171 0.40113 D35 -1.91672 -0.00047 0.00000 -0.00109 -0.00109 -1.91781 D36 2.18894 0.00000 0.00000 0.00001 0.00001 2.18895 Item Value Threshold Converged? Maximum Force 0.021576 0.000450 NO RMS Force 0.002519 0.000300 NO Maximum Displacement 0.046114 0.001800 NO RMS Displacement 0.011174 0.001200 NO Predicted change in Energy=-2.460523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.437388 -1.051071 0.376154 2 6 0 -2.495730 -1.384422 1.280793 3 6 0 -1.280499 -0.559225 1.440396 4 6 0 -2.065149 0.746236 -0.543041 5 6 0 -3.254969 0.115464 -0.489385 6 1 0 -4.351218 -1.627600 0.248966 7 1 0 -2.591088 -2.249948 1.932728 8 1 0 -1.892036 1.617216 -1.171834 9 1 0 -4.113020 0.442222 -1.072787 10 6 0 -0.919496 0.261308 0.250730 11 6 0 0.346312 0.490206 -0.115574 12 1 0 1.200417 0.122676 0.433699 13 6 0 -0.590345 -0.511686 2.601546 14 1 0 -0.847724 -1.096411 3.472214 15 1 0 0.271165 0.123345 2.753551 16 1 0 0.620641 1.073583 -0.982010 17 16 0 4.097328 1.937190 -1.613824 18 8 0 3.124184 2.393240 -0.708663 19 8 0 4.539752 2.208577 -2.918669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347670 0.000000 3 C 2.454933 1.477569 0.000000 4 C 2.440956 2.837512 2.500785 0.000000 5 C 1.463980 2.441237 2.842146 1.347748 0.000000 6 H 1.087956 2.136969 3.462693 3.389466 2.187509 7 H 2.139264 1.087771 2.195126 3.922137 3.450006 8 H 3.450237 3.922966 3.454652 1.088097 2.139762 9 H 2.187654 3.389926 3.916907 2.137014 1.087832 10 C 2.842155 2.500794 1.489597 1.475720 2.454277 11 C 4.115059 3.679847 2.483719 2.462402 3.639972 12 H 4.784373 4.080492 2.762856 3.465079 4.550011 13 C 3.653623 2.477206 1.351608 3.694028 4.128850 14 H 4.036583 2.757027 2.145728 4.582547 4.791423 15 H 4.559017 3.478230 2.144281 4.088261 4.790650 16 H 4.777694 4.568790 3.485462 2.741044 4.022565 17 S 8.346356 7.929712 6.669435 6.367188 7.657632 18 O 7.489614 7.057768 5.721602 5.446947 6.777163 19 O 9.225829 8.946682 7.780584 7.169851 8.428536 6 7 8 9 10 6 H 0.000000 7 H 2.514046 0.000000 8 H 4.312201 5.008187 0.000000 9 H 2.467374 4.312444 2.514595 0.000000 10 C 3.917230 3.453946 2.192718 3.461650 0.000000 11 C 5.165731 4.509135 2.719566 4.561162 1.337477 12 H 5.823937 4.717196 3.791392 5.532108 2.132306 13 C 4.574283 2.733468 4.523829 5.178794 2.496437 14 H 4.790194 2.596147 5.479192 5.804014 3.496642 15 H 5.541225 3.807724 4.724377 5.827832 2.775035 16 H 5.790603 5.464134 2.577813 4.776442 2.133416 17 S 9.357118 8.651304 6.014169 8.362862 5.608357 18 O 8.542004 7.823072 5.096980 7.504410 4.670858 19 O 10.188204 9.708932 6.690967 9.022069 6.606083 11 12 13 14 15 11 C 0.000000 12 H 1.079941 0.000000 13 C 3.043658 2.882500 0.000000 14 H 4.100645 3.861817 1.079912 0.000000 15 H 2.893460 2.499045 1.081004 1.804492 0.000000 16 H 1.079953 1.801276 4.101395 5.167696 3.870336 17 S 4.290529 3.984583 6.763181 7.715183 6.083052 18 O 3.419044 3.187684 5.761406 6.740433 5.027829 19 O 5.328703 5.171122 8.011897 8.988393 7.398858 16 17 18 19 16 H 0.000000 17 S 3.637631 0.000000 18 O 2.843227 1.405101 0.000000 19 O 4.516446 1.404282 2.630981 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 -4.114491 0.770885 -0.427812 2 6 0 -3.735214 -0.512406 -0.587591 3 6 0 -2.441265 -0.986246 -0.054317 4 6 0 -1.957958 1.397036 0.529041 5 6 0 -3.233853 1.726544 0.246302 6 1 0 -5.069115 1.144554 -0.792109 7 1 0 -4.357411 -1.247821 -1.092845 8 1 0 -1.274582 2.079003 1.030912 9 1 0 -3.654970 2.695650 0.504899 10 6 0 -1.418433 0.078020 0.145822 11 6 0 -0.113283 -0.120707 -0.068497 12 1 0 0.301559 -1.069231 -0.375876 13 6 0 -2.231119 -2.278540 0.281327 14 1 0 -2.968078 -3.056483 0.147509 15 1 0 -1.309242 -2.634949 0.719145 16 1 0 0.636379 0.645633 0.061996 17 16 0 4.175802 -0.160511 -0.172465 18 8 0 3.183898 -0.380065 0.798220 19 8 0 5.110642 0.825604 -0.526950 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2824085 0.2610962 0.2412565 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 300.3181892119 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000915 -0.000044 0.000086 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114570653988E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001170663 -0.000194112 -0.000035646 2 6 0.001300610 0.001557935 0.000209503 3 6 0.006116978 0.000439210 0.011491057 4 6 -0.001048912 -0.001003507 0.000059478 5 6 0.000710604 0.000489869 0.000563726 6 1 -0.000042018 0.000185992 0.000237439 7 1 -0.000300250 0.000633982 0.000487739 8 1 0.000092063 -0.000375348 -0.000392216 9 1 0.000160460 -0.000166192 -0.000178810 10 6 -0.002836985 -0.001717041 0.002145327 11 6 0.002062632 0.001478829 0.000414701 12 1 0.000139239 -0.000092958 0.000009018 13 6 -0.006667119 -0.001563592 -0.013003518 14 1 -0.000263217 0.000384257 -0.001186372 15 1 -0.000913297 -0.000476759 -0.000762598 16 1 0.000182158 0.000617016 0.000231031 17 16 0.000230113 0.000255887 0.000122160 18 8 -0.000094074 -0.000456443 -0.000410853 19 8 0.000000354 0.000002975 -0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.013003518 RMS 0.002721238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016908852 RMS 0.001982753 Search for a local minimum. Step number 52 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 52 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 ITU= -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01145422 RMS(Int)= 0.00001050 Iteration 2 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54673 -0.00110 0.00000 -0.00324 -0.00324 2.54348 R2 2.76652 -0.00049 0.00000 -0.00146 -0.00146 2.76506 R3 2.05594 -0.00009 0.00000 -0.00027 -0.00027 2.05567 R4 2.79220 -0.00275 0.00000 -0.00813 -0.00813 2.78407 R5 2.05559 -0.00019 0.00000 -0.00055 -0.00055 2.05504 R6 2.81493 -0.00221 0.00000 -0.00652 -0.00652 2.80841 R7 2.55417 -0.01691 0.00000 -0.05000 -0.05000 2.50417 R8 2.54687 -0.00124 0.00000 -0.00366 -0.00366 2.54322 R9 2.05621 -0.00006 0.00000 -0.00017 -0.00017 2.05603 R10 2.78871 -0.00015 0.00000 -0.00045 -0.00045 2.78825 R11 2.05570 -0.00008 0.00000 -0.00024 -0.00024 2.05547 R12 2.52746 0.00259 0.00000 0.00767 0.00767 2.53514 R13 2.04079 0.00017 0.00000 0.00051 0.00051 2.04131 R14 2.04081 0.00019 0.00000 0.00057 0.00057 2.04139 R15 6.02385 0.00005 0.00000 0.00013 0.00013 6.02398 R16 2.04074 -0.00110 0.00000 -0.00326 -0.00326 2.03748 R17 2.04280 -0.00112 0.00000 -0.00330 -0.00330 2.03950 R18 2.65526 0.00000 0.00000 -0.00001 -0.00001 2.65525 R19 2.65371 0.00000 0.00000 0.00001 0.00001 2.65371 A1 2.10238 -0.00003 0.00000 -0.00009 -0.00009 2.10229 A2 2.13447 -0.00003 0.00000 -0.00009 -0.00009 2.13438 A3 2.04631 0.00006 0.00000 0.00018 0.00018 2.04649 A4 2.10486 -0.00007 0.00000 -0.00020 -0.00020 2.10466 A5 2.13871 0.00012 0.00000 0.00035 0.00035 2.13905 A6 2.03951 -0.00005 0.00000 -0.00015 -0.00015 2.03936 A7 2.00500 0.00107 0.00000 0.00316 0.00316 2.00816 A8 2.13223 -0.00058 0.00000 -0.00171 -0.00171 2.13052 A9 2.14479 -0.00049 0.00000 -0.00144 -0.00144 2.14334 A10 2.13897 0.00001 0.00000 0.00003 0.00003 2.13900 A11 2.10616 -0.00012 0.00000 -0.00034 -0.00034 2.10582 A12 2.03796 0.00011 0.00000 0.00031 0.00031 2.03828 A13 2.10188 -0.00014 0.00000 -0.00041 -0.00041 2.10147 A14 2.04669 0.00010 0.00000 0.00031 0.00031 2.04700 A15 2.13461 0.00003 0.00000 0.00010 0.00010 2.13471 A16 2.00694 -0.00026 0.00000 -0.00076 -0.00076 2.00618 A17 2.14405 -0.00008 0.00000 -0.00024 -0.00024 2.14381 A18 2.13079 0.00034 0.00000 0.00101 0.00101 2.13180 A19 2.15431 0.00007 0.00000 0.00020 0.00020 2.15451 A20 2.15626 0.00010 0.00000 0.00030 0.00030 2.15656 A21 1.97251 -0.00017 0.00000 -0.00051 -0.00051 1.97200 A22 1.62344 0.00008 0.00000 0.00023 0.00023 1.62367 A23 2.15542 -0.00044 0.00000 -0.00130 -0.00130 2.15413 A24 2.15125 -0.00042 0.00000 -0.00125 -0.00125 2.14999 A25 1.97648 0.00086 0.00000 0.00255 0.00255 1.97903 A26 2.42501 -0.00001 0.00000 -0.00002 -0.00002 2.42500 A27 2.00165 0.00083 0.00000 0.00245 0.00245 2.00409 D1 0.02866 -0.00023 0.00000 -0.00069 -0.00069 0.02796 D2 -3.12917 -0.00022 0.00000 -0.00066 -0.00066 -3.12983 D3 -3.12047 -0.00012 0.00000 -0.00035 -0.00035 -3.12082 D4 0.00489 -0.00011 0.00000 -0.00031 -0.00031 0.00457 D5 0.18128 -0.00034 0.00000 -0.00102 -0.00102 0.18026 D6 -2.95700 -0.00019 0.00000 -0.00057 -0.00057 -2.95758 D7 -2.95315 -0.00045 0.00000 -0.00135 -0.00134 -2.95449 D8 0.19176 -0.00030 0.00000 -0.00090 -0.00090 0.19085 D9 -0.40674 0.00058 0.00000 0.00172 0.00172 -0.40502 D10 2.68429 0.00062 0.00000 0.00183 0.00183 2.68612 D11 2.75019 0.00057 0.00000 0.00168 0.00168 2.75188 D12 -0.44197 0.00061 0.00000 0.00179 0.00179 -0.44017 D13 0.57332 -0.00078 0.00000 -0.00232 -0.00232 0.57100 D14 -2.51237 -0.00083 0.00000 -0.00245 -0.00245 -2.51482 D15 -2.51730 -0.00082 0.00000 -0.00242 -0.00242 -2.51972 D16 0.68020 -0.00086 0.00000 -0.00256 -0.00256 0.67764 D17 0.04630 -0.00010 0.00000 -0.00028 -0.00028 0.04602 D18 -3.08596 -0.00008 0.00000 -0.00025 -0.00025 -3.08621 D19 3.13325 -0.00001 0.00000 -0.00003 -0.00003 3.13322 D20 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D21 -3.13879 0.00020 0.00000 0.00058 0.00058 -3.13821 D22 -0.00068 0.00004 0.00000 0.00011 0.00011 -0.00057 D23 0.01761 0.00013 0.00000 0.00038 0.00038 0.01799 D24 -3.12746 -0.00003 0.00000 -0.00008 -0.00008 -3.12755 D25 -0.39657 0.00067 0.00000 0.00199 0.00199 -0.39458 D26 2.68959 0.00070 0.00000 0.00208 0.00208 2.69167 D27 2.75901 0.00061 0.00000 0.00180 0.00180 2.76081 D28 -0.43802 0.00064 0.00000 0.00189 0.00189 -0.43613 D29 -0.02942 0.00016 0.00000 0.00046 0.00046 -0.02896 D30 3.12884 0.00023 0.00000 0.00067 0.00067 3.12951 D31 -3.11121 0.00013 0.00000 0.00038 0.00038 -3.11083 D32 0.04706 0.00020 0.00000 0.00058 0.00058 0.04764 D33 -2.72537 -0.00068 0.00000 -0.00200 -0.00200 -2.72737 D34 0.40113 -0.00074 0.00000 -0.00218 -0.00218 0.39894 D35 -1.91781 -0.00047 0.00000 -0.00140 -0.00140 -1.91921 D36 2.18895 0.00000 0.00000 0.00001 0.00001 2.18896 Item Value Threshold Converged? Maximum Force 0.016909 0.000450 NO RMS Force 0.001983 0.000300 NO Maximum Displacement 0.050559 0.001800 NO RMS Displacement 0.011453 0.001200 NO Predicted change in Energy=-2.553487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.434861 -1.050983 0.384445 2 6 0 -2.492523 -1.381773 1.286758 3 6 0 -1.280481 -0.558566 1.441040 4 6 0 -2.066799 0.743696 -0.539141 5 6 0 -3.254507 0.113267 -0.483294 6 1 0 -4.348742 -1.627873 0.260520 7 1 0 -2.586229 -2.245354 1.941021 8 1 0 -1.894846 1.613765 -1.169353 9 1 0 -4.113321 0.438515 -1.066181 10 6 0 -0.920535 0.260415 0.254307 11 6 0 0.349176 0.491139 -0.112190 12 1 0 1.203557 0.124042 0.437477 13 6 0 -0.601607 -0.512026 2.578134 14 1 0 -0.858297 -1.095993 3.447375 15 1 0 0.259021 0.122025 2.726796 16 1 0 0.624014 1.075353 -0.978280 17 16 0 4.103269 1.938347 -1.611254 18 8 0 3.128012 2.392775 -0.707557 19 8 0 4.546837 2.210127 -2.915631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345954 0.000000 3 C 2.449535 1.473267 0.000000 4 C 2.438335 2.834213 2.497058 0.000000 5 C 1.463208 2.439026 2.837464 1.345812 0.000000 6 H 1.087813 2.135247 3.457061 3.386896 2.186820 7 H 2.137669 1.087480 2.190938 3.918600 3.447752 8 H 3.447726 3.919559 3.451176 1.088005 2.137954 9 H 2.187059 3.387736 3.912200 2.135218 1.087706 10 C 2.838756 2.496774 1.486145 1.475480 2.452169 11 C 4.116275 3.679688 2.483986 2.466375 3.642394 12 H 4.785230 4.080412 2.764695 3.468859 4.552172 13 C 3.623545 2.449424 1.325149 3.666201 4.098928 14 H 4.002780 2.724083 2.119539 4.553816 4.759652 15 H 4.528501 3.450523 2.118122 4.057371 4.759163 16 H 4.780460 4.569537 3.485671 2.746510 4.026605 17 S 8.351186 7.932599 6.673517 6.375449 7.664207 18 O 7.491545 7.057968 5.723784 5.452879 6.781077 19 O 9.232163 8.950665 7.784849 7.179018 8.436471 6 7 8 9 10 6 H 0.000000 7 H 2.512333 0.000000 8 H 4.309798 5.004521 0.000000 9 H 2.466885 4.310270 2.512665 0.000000 10 C 3.913857 3.449409 2.192633 3.459666 0.000000 11 C 5.167162 4.507846 2.722777 4.563633 1.341536 12 H 5.824822 4.715629 3.794901 5.534354 2.136333 13 C 4.545049 2.710916 4.498345 5.149436 2.469525 14 H 4.756274 2.564347 5.452650 5.772528 3.469784 15 H 5.511455 3.783830 4.695147 5.796914 2.742938 16 H 5.793994 5.463980 2.582837 4.780756 2.137528 17 S 9.362583 8.652825 6.023123 8.370122 5.615548 18 O 8.544276 7.821749 5.103843 7.508971 4.675775 19 O 10.195563 9.711797 6.700777 9.030913 6.613776 11 12 13 14 15 11 C 0.000000 12 H 1.080214 0.000000 13 C 3.024594 2.871517 0.000000 14 H 4.080133 3.846975 1.078187 0.000000 15 H 2.864301 2.476517 1.079259 1.803108 0.000000 16 H 1.080256 1.801453 4.082891 5.147661 3.843130 17 S 4.293578 3.987145 6.759523 7.708053 6.074204 18 O 3.419446 3.187755 5.757056 6.732431 5.018187 19 O 5.332406 5.174225 8.006125 8.979630 7.387999 16 17 18 19 16 H 0.000000 17 S 3.640141 0.000000 18 O 2.842340 1.405098 0.000000 19 O 4.519909 1.404285 2.630972 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 -4.116547 0.761120 -0.427771 2 6 0 -3.734260 -0.520051 -0.582852 3 6 0 -2.441736 -0.986318 -0.051352 4 6 0 -1.963458 1.395908 0.524452 5 6 0 -3.238313 1.721254 0.241425 6 1 0 -5.072646 1.130458 -0.792191 7 1 0 -4.354707 -1.259370 -1.083917 8 1 0 -1.281320 2.081067 1.023451 9 1 0 -3.661344 2.690340 0.496419 10 6 0 -1.421973 0.076584 0.146008 11 6 0 -0.112597 -0.123151 -0.066971 12 1 0 0.303026 -1.072623 -0.371311 13 6 0 -2.232700 -2.252215 0.280049 14 1 0 -2.967874 -3.029794 0.148222 15 1 0 -1.310628 -2.603971 0.716914 16 1 0 0.637273 0.643617 0.062313 17 16 0 4.179541 -0.161614 -0.171277 18 8 0 3.185769 -0.377317 0.798356 19 8 0 5.114863 0.823231 -0.528029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3074763 0.2607321 0.2411740 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 300.6452289902 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001296 0.000055 -0.000097 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113748416795E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000851687 -0.000557803 -0.000991647 2 6 -0.001811803 -0.001526946 -0.000316764 3 6 -0.008326614 -0.000195718 -0.014864559 4 6 0.001335049 0.000456778 -0.000416510 5 6 -0.001330484 0.000029538 0.000147966 6 1 -0.000260095 0.000133549 0.000167949 7 1 -0.000500520 0.000193067 0.000625508 8 1 0.000197573 -0.000249290 -0.000471356 9 1 -0.000025992 -0.000154438 -0.000260592 10 6 0.002519755 0.001098374 -0.003324920 11 6 -0.002558762 0.000811544 0.001402533 12 1 -0.000259522 -0.000062552 -0.000098242 13 6 0.010377432 -0.000351573 0.015640041 14 1 0.000262667 -0.000380774 0.001567876 15 1 0.001233090 0.000510648 0.000969461 16 1 -0.000131236 0.000446159 0.000511419 17 16 0.000233382 0.000254699 0.000109558 18 8 -0.000102135 -0.000457051 -0.000401666 19 8 -0.000000099 0.000001788 0.000003946 ------------------------------------------------------------------- Cartesian Forces: Max 0.015640041 RMS 0.003479009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021672640 RMS 0.002519121 Search for a local minimum. Step number 53 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 53 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 ITU= 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01118064 RMS(Int)= 0.00000741 Iteration 2 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54348 0.00144 0.00000 0.00333 0.00333 2.54681 R2 2.76506 0.00058 0.00000 0.00134 0.00134 2.76640 R3 2.05567 0.00013 0.00000 0.00030 0.00030 2.05597 R4 2.78407 0.00349 0.00000 0.00806 0.00806 2.79213 R5 2.05504 0.00027 0.00000 0.00061 0.00061 2.05565 R6 2.80841 0.00287 0.00000 0.00661 0.00662 2.81502 R7 2.50417 0.02167 0.00000 0.05000 0.05000 2.55417 R8 2.54322 0.00162 0.00000 0.00373 0.00373 2.54695 R9 2.05603 0.00010 0.00000 0.00024 0.00024 2.05627 R10 2.78825 0.00022 0.00000 0.00051 0.00051 2.78876 R11 2.05547 0.00011 0.00000 0.00026 0.00026 2.05573 R12 2.53514 -0.00291 0.00000 -0.00672 -0.00672 2.52841 R13 2.04131 -0.00021 0.00000 -0.00048 -0.00048 2.04083 R14 2.04139 -0.00020 0.00000 -0.00047 -0.00047 2.04092 R15 6.02398 0.00004 0.00000 0.00009 0.00009 6.02408 R16 2.03748 0.00141 0.00000 0.00325 0.00325 2.04073 R17 2.03950 0.00142 0.00000 0.00327 0.00327 2.04277 R18 2.65525 0.00001 0.00000 0.00001 0.00001 2.65526 R19 2.65371 0.00000 0.00000 -0.00001 -0.00001 2.65371 A1 2.10229 0.00008 0.00000 0.00018 0.00018 2.10247 A2 2.13438 0.00000 0.00000 0.00000 0.00000 2.13438 A3 2.04649 -0.00008 0.00000 -0.00018 -0.00018 2.04631 A4 2.10466 0.00026 0.00000 0.00059 0.00059 2.10525 A5 2.13905 -0.00026 0.00000 -0.00061 -0.00061 2.13844 A6 2.03936 0.00001 0.00000 0.00002 0.00002 2.03938 A7 2.00816 -0.00109 0.00000 -0.00252 -0.00252 2.00564 A8 2.13052 0.00054 0.00000 0.00124 0.00124 2.13176 A9 2.14334 0.00055 0.00000 0.00127 0.00127 2.14462 A10 2.13900 -0.00012 0.00000 -0.00028 -0.00028 2.13872 A11 2.10582 0.00030 0.00000 0.00070 0.00070 2.10652 A12 2.03828 -0.00018 0.00000 -0.00043 -0.00042 2.03785 A13 2.10147 0.00022 0.00000 0.00050 0.00050 2.10197 A14 2.04700 -0.00014 0.00000 -0.00031 -0.00031 2.04669 A15 2.13471 -0.00008 0.00000 -0.00018 -0.00018 2.13452 A16 2.00618 0.00056 0.00000 0.00130 0.00130 2.00748 A17 2.14381 0.00007 0.00000 0.00015 0.00015 2.14396 A18 2.13180 -0.00062 0.00000 -0.00144 -0.00144 2.13036 A19 2.15451 0.00000 0.00000 0.00001 0.00001 2.15452 A20 2.15656 -0.00009 0.00000 -0.00020 -0.00020 2.15636 A21 1.97200 0.00008 0.00000 0.00020 0.00020 1.97219 A22 1.62367 0.00007 0.00000 0.00015 0.00015 1.62382 A23 2.15413 0.00055 0.00000 0.00127 0.00127 2.15540 A24 2.14999 0.00058 0.00000 0.00135 0.00135 2.15134 A25 1.97903 -0.00114 0.00000 -0.00262 -0.00262 1.97641 A26 2.42500 0.00000 0.00000 -0.00001 -0.00001 2.42499 A27 2.00409 0.00083 0.00000 0.00190 0.00190 2.00600 D1 0.02796 0.00013 0.00000 0.00031 0.00030 0.02827 D2 -3.12983 0.00001 0.00000 0.00003 0.00003 -3.12980 D3 -3.12082 0.00012 0.00000 0.00028 0.00028 -3.12054 D4 0.00457 0.00000 0.00000 0.00001 0.00001 0.00458 D5 0.18026 -0.00018 0.00000 -0.00041 -0.00041 0.17985 D6 -2.95758 -0.00028 0.00000 -0.00064 -0.00064 -2.95821 D7 -2.95449 -0.00017 0.00000 -0.00039 -0.00039 -2.95488 D8 0.19085 -0.00027 0.00000 -0.00061 -0.00061 0.19024 D9 -0.40502 0.00063 0.00000 0.00146 0.00146 -0.40356 D10 2.68612 0.00056 0.00000 0.00130 0.00130 2.68742 D11 2.75188 0.00075 0.00000 0.00172 0.00172 2.75360 D12 -0.44017 0.00068 0.00000 0.00156 0.00156 -0.43861 D13 0.57100 -0.00083 0.00000 -0.00192 -0.00191 0.56909 D14 -2.51482 -0.00095 0.00000 -0.00219 -0.00219 -2.51700 D15 -2.51972 -0.00076 0.00000 -0.00176 -0.00176 -2.52148 D16 0.67764 -0.00088 0.00000 -0.00203 -0.00203 0.67562 D17 0.04602 0.00001 0.00000 0.00001 0.00001 0.04603 D18 -3.08621 0.00002 0.00000 0.00004 0.00004 -3.08617 D19 3.13322 -0.00011 0.00000 -0.00026 -0.00026 3.13296 D20 0.00100 -0.00010 0.00000 -0.00024 -0.00024 0.00076 D21 -3.13821 -0.00014 0.00000 -0.00033 -0.00033 -3.13854 D22 -0.00057 -0.00004 0.00000 -0.00010 -0.00010 -0.00067 D23 0.01799 -0.00009 0.00000 -0.00020 -0.00020 0.01779 D24 -3.12755 0.00001 0.00000 0.00003 0.00003 -3.12752 D25 -0.39458 0.00029 0.00000 0.00066 0.00067 -0.39391 D26 2.69167 0.00043 0.00000 0.00099 0.00099 2.69266 D27 2.76081 0.00034 0.00000 0.00079 0.00079 2.76160 D28 -0.43613 0.00048 0.00000 0.00111 0.00111 -0.43502 D29 -0.02896 0.00025 0.00000 0.00058 0.00058 -0.02838 D30 3.12951 0.00031 0.00000 0.00071 0.00071 3.13022 D31 -3.11083 0.00009 0.00000 0.00020 0.00020 -3.11062 D32 0.04764 0.00014 0.00000 0.00033 0.00033 0.04798 D33 -2.72737 -0.00068 0.00000 -0.00157 -0.00157 -2.72894 D34 0.39894 -0.00073 0.00000 -0.00169 -0.00169 0.39726 D35 -1.91921 -0.00047 0.00000 -0.00108 -0.00108 -1.92029 D36 2.18896 0.00000 0.00000 0.00001 0.00001 2.18897 Item Value Threshold Converged? Maximum Force 0.021673 0.000450 NO RMS Force 0.002519 0.000300 NO Maximum Displacement 0.046818 0.001800 NO RMS Displacement 0.011183 0.001200 NO Predicted change in Energy=-2.419556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.439544 -1.050360 0.377697 2 6 0 -2.498038 -1.383193 1.282753 3 6 0 -1.281211 -0.560031 1.440356 4 6 0 -2.065725 0.744218 -0.544554 5 6 0 -3.255889 0.114066 -0.490307 6 1 0 -4.354340 -1.625765 0.252249 7 1 0 -2.594923 -2.247008 1.936784 8 1 0 -1.892094 1.613832 -1.175155 9 1 0 -4.113400 0.440053 -1.074956 10 6 0 -0.920467 0.260863 0.250800 11 6 0 0.345814 0.492062 -0.114258 12 1 0 1.200108 0.125561 0.435442 13 6 0 -0.589143 -0.514512 2.600448 14 1 0 -0.846330 -1.099232 3.471169 15 1 0 0.273818 0.118729 2.751572 16 1 0 0.620199 1.076730 -0.979877 17 16 0 4.101620 1.939905 -1.614580 18 8 0 3.124750 2.393012 -0.711951 19 8 0 4.545933 2.211969 -2.918640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347716 0.000000 3 C 2.455213 1.477533 0.000000 4 C 2.440992 2.837574 2.501279 0.000000 5 C 1.463915 2.441283 2.842748 1.347785 0.000000 6 H 1.087970 2.136969 3.462877 3.389613 2.187463 7 H 2.139183 1.087805 2.195034 3.922311 3.449973 8 H 3.450199 3.923091 3.455395 1.088133 2.139685 9 H 2.187605 3.390046 3.917685 2.137011 1.087845 10 C 2.842738 2.501315 1.489646 1.475749 2.454584 11 C 4.117040 3.681808 2.484136 2.462571 3.640956 12 H 4.786700 4.082959 2.763481 3.465371 4.551160 13 C 3.654113 2.476854 1.351608 3.695367 4.130304 14 H 4.036920 2.756436 2.145708 4.583805 4.792844 15 H 4.559727 3.477986 2.144322 4.090128 4.792560 16 H 4.780067 4.571008 3.485953 2.741215 4.023737 17 S 8.353443 7.936813 6.675116 6.372657 7.663590 18 O 7.492270 7.060759 5.724105 5.448631 6.779033 19 O 9.234527 8.955134 7.787197 7.176670 8.436020 6 7 8 9 10 6 H 0.000000 7 H 2.513792 0.000000 8 H 4.312207 5.008415 0.000000 9 H 2.467211 4.312383 2.514358 0.000000 10 C 3.918016 3.454817 2.192700 3.461872 0.000000 11 C 5.168265 4.511896 2.718842 4.561823 1.337979 12 H 5.826886 4.720738 3.790869 5.532953 2.132894 13 C 4.574454 2.732241 4.525783 5.180750 2.496363 14 H 4.790076 2.594091 5.481119 5.806066 3.496589 15 H 5.541636 3.806608 4.727123 5.830373 2.774955 16 H 5.793760 5.467281 2.576476 4.777171 2.133977 17 S 9.364951 8.659452 6.018639 8.368231 5.614284 18 O 8.545001 7.826892 5.098079 7.505774 4.672979 19 O 10.197922 9.718510 6.696693 9.029004 6.613146 11 12 13 14 15 11 C 0.000000 12 H 1.079959 0.000000 13 C 3.042526 2.880688 0.000000 14 H 4.099843 3.860526 1.079906 0.000000 15 H 2.890941 2.494497 1.080988 1.804434 0.000000 16 H 1.080010 1.801151 4.100401 5.166946 3.868004 17 S 4.295730 3.989136 6.767118 7.719029 6.085394 18 O 3.419552 3.187804 5.763566 6.742680 5.029529 19 O 5.335133 5.176632 8.016424 8.992787 7.401616 16 17 18 19 16 H 0.000000 17 S 3.642555 0.000000 18 O 2.842034 1.405105 0.000000 19 O 4.523158 1.404281 2.630972 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 -4.117789 0.770087 -0.426370 2 6 0 -3.738515 -0.513441 -0.584620 3 6 0 -2.443133 -0.986331 -0.054087 4 6 0 -1.959763 1.398291 0.525849 5 6 0 -3.235992 1.727305 0.243867 6 1 0 -5.073514 1.142659 -0.788944 7 1 0 -4.362137 -1.249932 -1.086614 8 1 0 -1.275806 2.081631 1.025133 9 1 0 -3.656537 2.697187 0.500531 10 6 0 -1.420497 0.078272 0.145615 11 6 0 -0.114545 -0.121194 -0.066260 12 1 0 0.300727 -1.070091 -0.371964 13 6 0 -2.231558 -2.278844 0.279811 14 1 0 -2.968319 -3.057071 0.146604 15 1 0 -1.308693 -2.635228 0.715524 16 1 0 0.635300 0.644903 0.065071 17 16 0 4.179706 -0.160900 -0.171722 18 8 0 3.184514 -0.376753 0.796431 19 8 0 5.116039 0.823687 -0.526508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2844596 0.2607010 0.2408890 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 300.2696048848 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000917 -0.000043 0.000090 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115023256388E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001206806 -0.000190094 -0.000002654 2 6 0.001277208 0.001565048 0.000162831 3 6 0.006105362 0.000476681 0.011363415 4 6 -0.001004152 -0.001019923 0.000116824 5 6 0.000756249 0.000501924 0.000583097 6 1 -0.000034708 0.000185344 0.000234976 7 1 -0.000289322 0.000627308 0.000468298 8 1 0.000094734 -0.000384356 -0.000385877 9 1 0.000166543 -0.000169714 -0.000179415 10 6 -0.002336003 -0.001658857 0.001971661 11 6 0.001527033 0.001400997 0.000571879 12 1 0.000089599 -0.000087549 0.000014740 13 6 -0.006659509 -0.001527233 -0.012934959 14 1 -0.000259179 0.000378057 -0.001182107 15 1 -0.000913285 -0.000468842 -0.000757956 16 1 0.000144842 0.000572422 0.000243843 17 16 0.000227128 0.000254153 0.000121228 18 8 -0.000099757 -0.000458273 -0.000408988 19 8 0.000000413 0.000002908 -0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.012934959 RMS 0.002686966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016832030 RMS 0.001966939 Search for a local minimum. Step number 54 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 54 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 ITU= -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01138796 RMS(Int)= 0.00001052 Iteration 2 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54681 -0.00116 0.00000 -0.00345 -0.00345 2.54336 R2 2.76640 -0.00052 0.00000 -0.00153 -0.00153 2.76487 R3 2.05597 -0.00010 0.00000 -0.00028 -0.00028 2.05568 R4 2.79213 -0.00277 0.00000 -0.00821 -0.00821 2.78392 R5 2.05565 -0.00019 0.00000 -0.00057 -0.00057 2.05509 R6 2.81502 -0.00230 0.00000 -0.00684 -0.00684 2.80818 R7 2.55417 -0.01683 0.00000 -0.05000 -0.05000 2.50417 R8 2.54695 -0.00129 0.00000 -0.00384 -0.00384 2.54310 R9 2.05627 -0.00007 0.00000 -0.00020 -0.00020 2.05607 R10 2.78876 -0.00027 0.00000 -0.00079 -0.00079 2.78797 R11 2.05573 -0.00009 0.00000 -0.00025 -0.00025 2.05547 R12 2.52841 0.00193 0.00000 0.00574 0.00574 2.53415 R13 2.04083 0.00013 0.00000 0.00039 0.00039 2.04121 R14 2.04092 0.00015 0.00000 0.00045 0.00045 2.04137 R15 6.02408 0.00004 0.00000 0.00011 0.00011 6.02419 R16 2.04073 -0.00110 0.00000 -0.00326 -0.00326 2.03747 R17 2.04277 -0.00111 0.00000 -0.00330 -0.00330 2.03948 R18 2.65526 0.00000 0.00000 -0.00001 -0.00001 2.65526 R19 2.65371 0.00000 0.00000 0.00000 0.00000 2.65371 A1 2.10247 -0.00004 0.00000 -0.00011 -0.00011 2.10236 A2 2.13438 -0.00003 0.00000 -0.00009 -0.00009 2.13429 A3 2.04631 0.00007 0.00000 0.00019 0.00020 2.04651 A4 2.10525 -0.00008 0.00000 -0.00023 -0.00023 2.10502 A5 2.13844 0.00012 0.00000 0.00036 0.00036 2.13881 A6 2.03938 -0.00004 0.00000 -0.00013 -0.00013 2.03924 A7 2.00564 0.00105 0.00000 0.00312 0.00313 2.00877 A8 2.13176 -0.00056 0.00000 -0.00166 -0.00166 2.13009 A9 2.14462 -0.00049 0.00000 -0.00145 -0.00145 2.14316 A10 2.13872 0.00002 0.00000 0.00006 0.00006 2.13878 A11 2.10652 -0.00012 0.00000 -0.00037 -0.00037 2.10615 A12 2.03785 0.00011 0.00000 0.00032 0.00032 2.03817 A13 2.10197 -0.00014 0.00000 -0.00042 -0.00042 2.10155 A14 2.04669 0.00011 0.00000 0.00032 0.00032 2.04700 A15 2.13452 0.00003 0.00000 0.00010 0.00010 2.13462 A16 2.00748 -0.00023 0.00000 -0.00067 -0.00067 2.00680 A17 2.14396 -0.00010 0.00000 -0.00029 -0.00029 2.14366 A18 2.13036 0.00033 0.00000 0.00097 0.00097 2.13134 A19 2.15452 0.00005 0.00000 0.00015 0.00015 2.15467 A20 2.15636 0.00009 0.00000 0.00025 0.00025 2.15662 A21 1.97219 -0.00014 0.00000 -0.00041 -0.00041 1.97179 A22 1.62382 0.00005 0.00000 0.00015 0.00015 1.62398 A23 2.15540 -0.00044 0.00000 -0.00130 -0.00130 2.15410 A24 2.15134 -0.00042 0.00000 -0.00126 -0.00126 2.15008 A25 1.97641 0.00086 0.00000 0.00255 0.00255 1.97897 A26 2.42499 0.00000 0.00000 -0.00001 -0.00001 2.42497 A27 2.00600 0.00082 0.00000 0.00243 0.00243 2.00843 D1 0.02827 -0.00023 0.00000 -0.00067 -0.00067 0.02760 D2 -3.12980 -0.00021 0.00000 -0.00062 -0.00062 -3.13042 D3 -3.12054 -0.00012 0.00000 -0.00035 -0.00035 -3.12089 D4 0.00458 -0.00010 0.00000 -0.00030 -0.00030 0.00428 D5 0.17985 -0.00034 0.00000 -0.00101 -0.00101 0.17884 D6 -2.95821 -0.00020 0.00000 -0.00060 -0.00060 -2.95881 D7 -2.95488 -0.00044 0.00000 -0.00131 -0.00131 -2.95619 D8 0.19024 -0.00030 0.00000 -0.00090 -0.00090 0.18934 D9 -0.40356 0.00057 0.00000 0.00169 0.00169 -0.40187 D10 2.68742 0.00062 0.00000 0.00184 0.00184 2.68925 D11 2.75360 0.00055 0.00000 0.00164 0.00164 2.75524 D12 -0.43861 0.00060 0.00000 0.00179 0.00179 -0.43682 D13 0.56909 -0.00076 0.00000 -0.00226 -0.00226 0.56682 D14 -2.51700 -0.00081 0.00000 -0.00240 -0.00240 -2.51941 D15 -2.52148 -0.00081 0.00000 -0.00240 -0.00240 -2.52388 D16 0.67562 -0.00085 0.00000 -0.00254 -0.00254 0.67308 D17 0.04603 -0.00009 0.00000 -0.00028 -0.00028 0.04575 D18 -3.08617 -0.00009 0.00000 -0.00025 -0.00025 -3.08642 D19 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D20 0.00076 0.00001 0.00000 0.00003 0.00003 0.00079 D21 -3.13854 0.00018 0.00000 0.00054 0.00054 -3.13801 D22 -0.00067 0.00004 0.00000 0.00011 0.00011 -0.00056 D23 0.01779 0.00012 0.00000 0.00036 0.00035 0.01815 D24 -3.12752 -0.00002 0.00000 -0.00007 -0.00007 -3.12759 D25 -0.39391 0.00066 0.00000 0.00196 0.00196 -0.39195 D26 2.69266 0.00069 0.00000 0.00205 0.00205 2.69471 D27 2.76160 0.00060 0.00000 0.00179 0.00179 2.76339 D28 -0.43502 0.00063 0.00000 0.00188 0.00188 -0.43314 D29 -0.02838 0.00015 0.00000 0.00044 0.00044 -0.02794 D30 3.13022 0.00020 0.00000 0.00060 0.00060 3.13083 D31 -3.11062 0.00012 0.00000 0.00035 0.00035 -3.11028 D32 0.04798 0.00017 0.00000 0.00051 0.00051 0.04849 D33 -2.72894 -0.00068 0.00000 -0.00203 -0.00203 -2.73097 D34 0.39726 -0.00073 0.00000 -0.00218 -0.00218 0.39508 D35 -1.92029 -0.00047 0.00000 -0.00139 -0.00139 -1.92169 D36 2.18897 0.00000 0.00000 0.00001 0.00001 2.18898 Item Value Threshold Converged? Maximum Force 0.016832 0.000450 NO RMS Force 0.001967 0.000300 NO Maximum Displacement 0.050874 0.001800 NO RMS Displacement 0.011386 0.001200 NO Predicted change in Energy=-2.514175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.436564 -1.050142 0.385827 2 6 0 -2.494483 -1.380419 1.288498 3 6 0 -1.280922 -0.559236 1.440838 4 6 0 -2.066948 0.741741 -0.540649 5 6 0 -3.254931 0.112004 -0.484291 6 1 0 -4.351390 -1.625902 0.263573 7 1 0 -2.589704 -2.242316 1.944802 8 1 0 -1.894398 1.610434 -1.172629 9 1 0 -4.113159 0.436505 -1.068464 10 6 0 -0.921291 0.260016 0.254347 11 6 0 0.347938 0.492829 -0.110585 12 1 0 1.202392 0.126747 0.439547 13 6 0 -0.600160 -0.514662 2.576881 14 1 0 -0.856619 -1.098645 3.446175 15 1 0 0.261892 0.117635 2.724650 16 1 0 0.622804 1.078256 -0.975836 17 16 0 4.106728 1.940712 -1.611737 18 8 0 3.127758 2.392266 -0.710611 19 8 0 4.552195 2.213076 -2.915343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345889 0.000000 3 C 2.449659 1.473187 0.000000 4 C 2.438247 2.834102 2.497332 0.000000 5 C 1.463105 2.438932 2.837850 1.345752 0.000000 6 H 1.087820 2.135143 3.457094 3.386913 2.186742 7 H 2.137489 1.087505 2.190810 3.918589 3.447585 8 H 3.447568 3.919497 3.451670 1.088025 2.137791 9 H 2.186975 3.387713 3.912756 2.135120 1.087710 10 C 2.839084 2.497084 1.486025 1.475332 2.452217 11 C 4.116994 3.680469 2.483333 2.465479 3.642163 12 H 4.786217 4.081563 2.764056 3.468081 4.552079 13 C 3.623900 2.449066 1.325149 3.667289 4.100158 14 H 4.003024 2.723521 2.119522 4.554852 4.760896 15 H 4.529059 3.450261 2.118160 4.058963 4.760817 16 H 4.781493 4.570533 3.485092 2.745432 4.026424 17 S 8.356837 7.938341 6.677928 6.379579 7.668724 18 O 7.492841 7.059687 5.725081 5.453264 6.781558 19 O 9.239405 8.957744 7.790205 7.184501 8.442496 6 7 8 9 10 6 H 0.000000 7 H 2.511978 0.000000 8 H 4.309681 5.004549 0.000000 9 H 2.466698 4.310078 2.512341 0.000000 10 C 3.914377 3.450059 2.192447 3.459623 0.000000 11 C 5.168433 4.509477 2.721222 4.563123 1.341015 12 H 5.826426 4.717865 3.793488 5.533998 2.135906 13 C 4.545105 2.709723 4.499990 5.151157 2.469295 14 H 4.756089 2.562360 5.454305 5.774400 3.469569 15 H 5.511732 3.782741 4.697533 5.799177 2.742734 16 H 5.795792 5.465943 2.580358 4.780143 2.137077 17 S 9.368952 8.659613 6.026227 8.374026 5.620319 18 O 8.545897 7.824317 5.103604 7.508923 4.676797 19 O 10.203778 9.719993 6.705132 9.036345 6.619701 11 12 13 14 15 11 C 0.000000 12 H 1.080164 0.000000 13 C 3.022649 2.868588 0.000000 14 H 4.078516 3.844597 1.078183 0.000000 15 H 2.861247 2.471097 1.079244 1.803053 0.000000 16 H 1.080247 1.801278 4.081033 5.146044 3.840137 17 S 4.298642 3.991666 6.762261 7.710705 6.075412 18 O 3.419837 3.187863 5.758056 6.733542 5.018780 19 O 5.338698 5.179695 8.009485 8.982855 7.389662 16 17 18 19 16 H 0.000000 17 S 3.644986 0.000000 18 O 2.841084 1.405102 0.000000 19 O 4.526546 1.404283 2.630964 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 -4.119135 0.760370 -0.426324 2 6 0 -3.736946 -0.520939 -0.579942 3 6 0 -2.443080 -0.986319 -0.051159 4 6 0 -1.964650 1.396970 0.521297 5 6 0 -3.239720 1.721915 0.239060 6 1 0 -5.076283 1.128696 -0.789028 7 1 0 -4.358809 -1.261254 -1.077825 8 1 0 -1.281872 2.083389 1.017725 9 1 0 -3.662102 2.691785 0.492161 10 6 0 -1.423623 0.076782 0.145797 11 6 0 -0.114462 -0.123593 -0.064601 12 1 0 0.301458 -1.073409 -0.367280 13 6 0 -2.232643 -2.252445 0.278477 14 1 0 -2.967605 -3.030311 0.147197 15 1 0 -1.309595 -2.604184 0.713254 16 1 0 0.635545 0.642891 0.065503 17 16 0 4.182702 -0.162016 -0.170548 18 8 0 3.185684 -0.374010 0.796573 19 8 0 5.119513 0.821285 -0.527643 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3097479 0.2604310 0.2408892 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 300.6223000081 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001277 0.000054 -0.000092 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114152072720E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000922111 -0.000557059 -0.001022236 2 6 -0.001785789 -0.001575952 -0.000258968 3 6 -0.008430526 -0.000196482 -0.014806383 4 6 0.001281972 0.000543237 -0.000451069 5 6 -0.001400570 0.000024848 0.000131351 6 1 -0.000264088 0.000129238 0.000161590 7 1 -0.000490351 0.000177822 0.000616096 8 1 0.000195853 -0.000240105 -0.000477647 9 1 -0.000031774 -0.000157470 -0.000266224 10 6 0.001957602 0.000978740 -0.003164122 11 6 -0.001883325 0.000945166 0.001200297 12 1 -0.000197000 -0.000066160 -0.000082170 13 6 0.010429417 -0.000372038 0.015701090 14 1 0.000270557 -0.000389533 0.001570688 15 1 0.001236961 0.000513825 0.000975112 16 1 -0.000089571 0.000445883 0.000459491 17 16 0.000229970 0.000252883 0.000109698 18 8 -0.000107272 -0.000458719 -0.000400281 19 8 0.000000044 0.000001875 0.000003688 ------------------------------------------------------------------- Cartesian Forces: Max 0.015701090 RMS 0.003469484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021766943 RMS 0.002523070 Search for a local minimum. Step number 55 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 55 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01121307 RMS(Int)= 0.00000748 Iteration 2 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54336 0.00154 0.00000 0.00353 0.00353 2.54690 R2 2.76487 0.00062 0.00000 0.00141 0.00141 2.76628 R3 2.05568 0.00014 0.00000 0.00031 0.00031 2.05599 R4 2.78392 0.00355 0.00000 0.00815 0.00815 2.79207 R5 2.05509 0.00027 0.00000 0.00063 0.00063 2.05572 R6 2.80818 0.00302 0.00000 0.00693 0.00693 2.81511 R7 2.50417 0.02177 0.00000 0.05000 0.05000 2.55417 R8 2.54310 0.00170 0.00000 0.00391 0.00391 2.54701 R9 2.05607 0.00012 0.00000 0.00027 0.00027 2.05634 R10 2.78797 0.00037 0.00000 0.00084 0.00084 2.78882 R11 2.05547 0.00012 0.00000 0.00028 0.00028 2.05575 R12 2.53415 -0.00209 0.00000 -0.00481 -0.00481 2.52934 R13 2.04121 -0.00016 0.00000 -0.00036 -0.00036 2.04086 R14 2.04137 -0.00015 0.00000 -0.00034 -0.00034 2.04103 R15 6.02419 0.00003 0.00000 0.00008 0.00008 6.02426 R16 2.03747 0.00141 0.00000 0.00325 0.00325 2.04072 R17 2.03948 0.00142 0.00000 0.00327 0.00327 2.04274 R18 2.65526 0.00001 0.00000 0.00001 0.00001 2.65527 R19 2.65371 0.00000 0.00000 -0.00001 -0.00001 2.65370 A1 2.10236 0.00009 0.00000 0.00020 0.00020 2.10256 A2 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A3 2.04651 -0.00009 0.00000 -0.00020 -0.00019 2.04631 A4 2.10502 0.00027 0.00000 0.00061 0.00061 2.10563 A5 2.13881 -0.00027 0.00000 -0.00062 -0.00062 2.13819 A6 2.03924 0.00000 0.00000 0.00000 0.00000 2.03925 A7 2.00877 -0.00109 0.00000 -0.00251 -0.00251 2.00626 A8 2.13009 0.00053 0.00000 0.00121 0.00121 2.13130 A9 2.14316 0.00056 0.00000 0.00130 0.00130 2.14446 A10 2.13878 -0.00013 0.00000 -0.00030 -0.00030 2.13849 A11 2.10615 0.00031 0.00000 0.00072 0.00072 2.10687 A12 2.03817 -0.00019 0.00000 -0.00043 -0.00042 2.03774 A13 2.10155 0.00022 0.00000 0.00050 0.00050 2.10205 A14 2.04700 -0.00014 0.00000 -0.00032 -0.00032 2.04669 A15 2.13462 -0.00008 0.00000 -0.00018 -0.00018 2.13444 A16 2.00680 0.00052 0.00000 0.00119 0.00119 2.00800 A17 2.14366 0.00009 0.00000 0.00021 0.00021 2.14388 A18 2.13134 -0.00061 0.00000 -0.00139 -0.00139 2.12995 A19 2.15467 0.00002 0.00000 0.00006 0.00006 2.15473 A20 2.15662 -0.00007 0.00000 -0.00016 -0.00016 2.15646 A21 1.97179 0.00004 0.00000 0.00010 0.00010 1.97189 A22 1.62398 0.00004 0.00000 0.00009 0.00009 1.62406 A23 2.15410 0.00055 0.00000 0.00127 0.00127 2.15537 A24 2.15008 0.00059 0.00000 0.00135 0.00135 2.15144 A25 1.97897 -0.00114 0.00000 -0.00262 -0.00262 1.97634 A26 2.42497 0.00000 0.00000 -0.00001 -0.00001 2.42497 A27 2.00843 0.00082 0.00000 0.00188 0.00188 2.01031 D1 0.02760 0.00013 0.00000 0.00030 0.00030 0.02790 D2 -3.13042 0.00001 0.00000 0.00003 0.00003 -3.13039 D3 -3.12089 0.00012 0.00000 0.00028 0.00028 -3.12061 D4 0.00428 0.00000 0.00000 0.00001 0.00001 0.00429 D5 0.17884 -0.00017 0.00000 -0.00038 -0.00039 0.17846 D6 -2.95881 -0.00027 0.00000 -0.00062 -0.00062 -2.95944 D7 -2.95619 -0.00016 0.00000 -0.00036 -0.00037 -2.95656 D8 0.18934 -0.00026 0.00000 -0.00060 -0.00060 0.18873 D9 -0.40187 0.00061 0.00000 0.00139 0.00139 -0.40048 D10 2.68925 0.00055 0.00000 0.00127 0.00127 2.69052 D11 2.75524 0.00072 0.00000 0.00166 0.00165 2.75689 D12 -0.43682 0.00067 0.00000 0.00153 0.00153 -0.43529 D13 0.56682 -0.00081 0.00000 -0.00186 -0.00186 0.56496 D14 -2.51941 -0.00093 0.00000 -0.00213 -0.00212 -2.52153 D15 -2.52388 -0.00075 0.00000 -0.00173 -0.00173 -2.52561 D16 0.67308 -0.00087 0.00000 -0.00200 -0.00200 0.67108 D17 0.04575 0.00001 0.00000 0.00001 0.00001 0.04576 D18 -3.08642 0.00002 0.00000 0.00004 0.00004 -3.08639 D19 3.13296 -0.00010 0.00000 -0.00023 -0.00023 3.13273 D20 0.00079 -0.00009 0.00000 -0.00021 -0.00021 0.00058 D21 -3.13801 -0.00015 0.00000 -0.00034 -0.00034 -3.13835 D22 -0.00056 -0.00004 0.00000 -0.00009 -0.00009 -0.00065 D23 0.01815 -0.00008 0.00000 -0.00019 -0.00019 0.01796 D24 -3.12759 0.00003 0.00000 0.00006 0.00006 -3.12753 D25 -0.39195 0.00028 0.00000 0.00063 0.00064 -0.39132 D26 2.69471 0.00041 0.00000 0.00095 0.00095 2.69566 D27 2.76339 0.00034 0.00000 0.00078 0.00078 2.76417 D28 -0.43314 0.00048 0.00000 0.00110 0.00110 -0.43204 D29 -0.02794 0.00024 0.00000 0.00055 0.00055 -0.02738 D30 3.13083 0.00028 0.00000 0.00065 0.00065 3.13148 D31 -3.11028 0.00008 0.00000 0.00019 0.00019 -3.11009 D32 0.04849 0.00012 0.00000 0.00028 0.00029 0.04877 D33 -2.73097 -0.00069 0.00000 -0.00158 -0.00158 -2.73255 D34 0.39508 -0.00073 0.00000 -0.00167 -0.00167 0.39341 D35 -1.92169 -0.00046 0.00000 -0.00106 -0.00106 -1.92275 D36 2.18898 0.00000 0.00000 0.00001 0.00001 2.18899 Item Value Threshold Converged? Maximum Force 0.021767 0.000450 NO RMS Force 0.002523 0.000300 NO Maximum Displacement 0.047508 0.001800 NO RMS Displacement 0.011216 0.001200 NO Predicted change in Energy=-2.379979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.441596 -1.049643 0.379121 2 6 0 -2.500289 -1.381983 1.284629 3 6 0 -1.281927 -0.560803 1.440378 4 6 0 -2.066188 0.742284 -0.545998 5 6 0 -3.256690 0.112736 -0.491251 6 1 0 -4.357319 -1.623951 0.255295 7 1 0 -2.598688 -2.244142 1.940671 8 1 0 -1.892003 1.610547 -1.178366 9 1 0 -4.113630 0.437952 -1.077188 10 6 0 -0.921364 0.260457 0.250961 11 6 0 0.345393 0.493919 -0.112799 12 1 0 1.199842 0.128450 0.437380 13 6 0 -0.588041 -0.517325 2.599462 14 1 0 -0.845069 -1.102094 3.470190 15 1 0 0.276328 0.114158 2.749790 16 1 0 0.619877 1.079793 -0.977642 17 16 0 4.105647 1.942573 -1.615474 18 8 0 3.125128 2.392784 -0.715352 19 8 0 4.551726 2.215187 -2.918815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347759 0.000000 3 C 2.455485 1.477498 0.000000 4 C 2.441024 2.837632 2.501758 0.000000 5 C 1.463852 2.441327 2.843331 1.347822 0.000000 6 H 1.087984 2.136969 3.463054 3.389753 2.187418 7 H 2.139103 1.087838 2.194945 3.922477 3.449940 8 H 3.450161 3.923212 3.456121 1.088167 2.139610 9 H 2.187557 3.390164 3.918443 2.137008 1.087858 10 C 2.843301 2.501816 1.489693 1.475779 2.454882 11 C 4.118963 3.683711 2.484546 2.462736 3.641913 12 H 4.788972 4.085365 2.764100 3.465656 4.552283 13 C 3.654594 2.476512 1.351608 3.696681 4.131727 14 H 4.037254 2.755861 2.145689 4.585044 4.794241 15 H 4.560424 3.477749 2.144363 4.091961 4.794431 16 H 4.782349 4.573144 3.486435 2.741381 4.024865 17 S 8.360183 7.943656 6.680649 6.377775 7.669171 18 O 7.494667 7.063576 5.726515 5.450008 6.780592 19 O 9.242765 8.963230 7.793599 7.183069 8.443028 6 7 8 9 10 6 H 0.000000 7 H 2.513546 0.000000 8 H 4.312208 5.008635 0.000000 9 H 2.467050 4.312326 2.514128 0.000000 10 C 3.918775 3.455655 2.192683 3.462087 0.000000 11 C 5.170722 4.514569 2.718131 4.562463 1.338469 12 H 5.829760 4.724183 3.790350 5.533777 2.133470 13 C 4.574625 2.731044 4.527708 5.182671 2.496298 14 H 4.789968 2.592081 5.483025 5.808088 3.496541 15 H 5.542040 3.805518 4.729826 5.832867 2.774890 16 H 5.796796 5.470306 2.575176 4.777861 2.134526 17 S 9.372389 8.667344 6.022717 8.373181 5.619959 18 O 8.547709 7.830556 5.098812 7.506791 4.674898 19 O 10.207107 9.727725 6.701970 9.035405 6.619906 11 12 13 14 15 11 C 0.000000 12 H 1.079976 0.000000 13 C 3.041426 2.878915 0.000000 14 H 4.099057 3.859253 1.079901 0.000000 15 H 2.888496 2.490045 1.080973 1.804376 0.000000 16 H 1.080066 1.801028 4.099454 5.166227 3.865777 17 S 4.300714 3.993614 6.771078 7.722925 6.087883 18 O 3.419895 3.187903 5.765791 6.745027 5.031402 19 O 5.341322 5.182050 8.020923 8.997173 7.404487 16 17 18 19 16 H 0.000000 17 S 3.647166 0.000000 18 O 2.840603 1.405109 0.000000 19 O 4.529537 1.404280 2.630964 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 -4.120867 0.769485 -0.424984 2 6 0 -3.741713 -0.514306 -0.581755 3 6 0 -2.445008 -0.986409 -0.053858 4 6 0 -1.961360 1.399458 0.522784 5 6 0 -3.237876 1.728117 0.241511 6 1 0 -5.077609 1.141092 -0.785903 7 1 0 -4.366766 -1.251765 -1.080608 8 1 0 -1.276777 2.084069 1.019535 9 1 0 -3.657770 2.698801 0.496256 10 6 0 -1.422464 0.078420 0.145460 11 6 0 -0.115746 -0.121884 -0.063982 12 1 0 0.299873 -1.071184 -0.368019 13 6 0 -2.232169 -2.279173 0.278264 14 1 0 -2.968796 -3.057605 0.145568 15 1 0 -1.308391 -2.635638 0.711934 16 1 0 0.634335 0.643929 0.068126 17 16 0 4.183457 -0.161291 -0.170981 18 8 0 3.185031 -0.373487 0.794652 19 8 0 5.121196 0.821824 -0.526131 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2863816 0.2603257 0.2405388 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 300.2234136513 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000919 -0.000041 0.000094 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115455131060E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001241051 -0.000185632 0.000029333 2 6 0.001254403 0.001572660 0.000118470 3 6 0.006096799 0.000509605 0.011238516 4 6 -0.000959095 -0.001037778 0.000170257 5 6 0.000800488 0.000511825 0.000599910 6 1 -0.000027771 0.000184688 0.000232616 7 1 -0.000278897 0.000620775 0.000449730 8 1 0.000096978 -0.000392125 -0.000378544 9 1 0.000171937 -0.000172169 -0.000178826 10 6 -0.001850080 -0.001596457 0.001806189 11 6 0.001005609 0.001319662 0.000721410 12 1 0.000041214 -0.000082487 0.000020466 13 6 -0.006651603 -0.001490864 -0.012868632 14 1 -0.000255798 0.000372804 -0.001177660 15 1 -0.000913267 -0.000461063 -0.000753499 16 1 0.000108643 0.000531324 0.000257731 17 16 0.000224353 0.000252512 0.000120362 18 8 -0.000105408 -0.000460147 -0.000407313 19 8 0.000000444 0.000002867 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.012868632 RMS 0.002657262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016757457 RMS 0.001954372 Search for a local minimum. Step number 56 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 56 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01135043 RMS(Int)= 0.00001054 Iteration 2 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54690 -0.00122 0.00000 -0.00365 -0.00365 2.54324 R2 2.76628 -0.00054 0.00000 -0.00160 -0.00160 2.76468 R3 2.05599 -0.00010 0.00000 -0.00030 -0.00030 2.05569 R4 2.79207 -0.00278 0.00000 -0.00830 -0.00830 2.78377 R5 2.05572 -0.00020 0.00000 -0.00058 -0.00058 2.05513 R6 2.81511 -0.00240 0.00000 -0.00716 -0.00716 2.80795 R7 2.55417 -0.01676 0.00000 -0.05000 -0.05000 2.50417 R8 2.54701 -0.00135 0.00000 -0.00402 -0.00402 2.54299 R9 2.05634 -0.00008 0.00000 -0.00023 -0.00023 2.05611 R10 2.78882 -0.00037 0.00000 -0.00112 -0.00112 2.78770 R11 2.05575 -0.00009 0.00000 -0.00027 -0.00027 2.05548 R12 2.52934 0.00129 0.00000 0.00384 0.00384 2.53318 R13 2.04086 0.00009 0.00000 0.00026 0.00026 2.04112 R14 2.04103 0.00011 0.00000 0.00033 0.00033 2.04136 R15 6.02426 0.00003 0.00000 0.00009 0.00009 6.02435 R16 2.04072 -0.00109 0.00000 -0.00325 -0.00325 2.03746 R17 2.04274 -0.00110 0.00000 -0.00330 -0.00330 2.03945 R18 2.65527 0.00000 0.00000 -0.00001 -0.00001 2.65527 R19 2.65370 0.00000 0.00000 0.00000 0.00000 2.65371 A1 2.10256 -0.00004 0.00000 -0.00012 -0.00013 2.10244 A2 2.13429 -0.00003 0.00000 -0.00008 -0.00008 2.13421 A3 2.04631 0.00007 0.00000 0.00021 0.00021 2.04652 A4 2.10563 -0.00009 0.00000 -0.00026 -0.00026 2.10537 A5 2.13819 0.00013 0.00000 0.00038 0.00038 2.13857 A6 2.03925 -0.00004 0.00000 -0.00012 -0.00012 2.03913 A7 2.00626 0.00104 0.00000 0.00309 0.00309 2.00935 A8 2.13130 -0.00054 0.00000 -0.00162 -0.00162 2.12968 A9 2.14446 -0.00049 0.00000 -0.00146 -0.00146 2.14299 A10 2.13849 0.00003 0.00000 0.00008 0.00008 2.13857 A11 2.10687 -0.00013 0.00000 -0.00040 -0.00040 2.10647 A12 2.03774 0.00011 0.00000 0.00032 0.00032 2.03806 A13 2.10205 -0.00014 0.00000 -0.00043 -0.00043 2.10162 A14 2.04669 0.00011 0.00000 0.00033 0.00033 2.04701 A15 2.13444 0.00003 0.00000 0.00010 0.00010 2.13454 A16 2.00800 -0.00020 0.00000 -0.00058 -0.00058 2.00741 A17 2.14388 -0.00012 0.00000 -0.00035 -0.00035 2.14353 A18 2.12995 0.00031 0.00000 0.00094 0.00094 2.13088 A19 2.15473 0.00003 0.00000 0.00010 0.00010 2.15482 A20 2.15646 0.00007 0.00000 0.00021 0.00021 2.15667 A21 1.97189 -0.00010 0.00000 -0.00031 -0.00031 1.97158 A22 1.62406 0.00002 0.00000 0.00007 0.00007 1.62414 A23 2.15537 -0.00043 0.00000 -0.00129 -0.00129 2.15408 A24 2.15144 -0.00042 0.00000 -0.00126 -0.00126 2.15017 A25 1.97634 0.00086 0.00000 0.00256 0.00256 1.97890 A26 2.42497 0.00000 0.00000 -0.00001 -0.00001 2.42495 A27 2.01031 0.00081 0.00000 0.00242 0.00242 2.01273 D1 0.02790 -0.00022 0.00000 -0.00065 -0.00065 0.02725 D2 -3.13039 -0.00020 0.00000 -0.00059 -0.00059 -3.13098 D3 -3.12061 -0.00012 0.00000 -0.00035 -0.00035 -3.12096 D4 0.00429 -0.00010 0.00000 -0.00029 -0.00029 0.00400 D5 0.17846 -0.00033 0.00000 -0.00100 -0.00100 0.17746 D6 -2.95944 -0.00021 0.00000 -0.00062 -0.00062 -2.96005 D7 -2.95656 -0.00043 0.00000 -0.00128 -0.00128 -2.95784 D8 0.18873 -0.00030 0.00000 -0.00090 -0.00090 0.18783 D9 -0.40048 0.00056 0.00000 0.00167 0.00167 -0.39881 D10 2.69052 0.00062 0.00000 0.00184 0.00184 2.69236 D11 2.75689 0.00054 0.00000 0.00161 0.00161 2.75850 D12 -0.43529 0.00060 0.00000 0.00178 0.00178 -0.43352 D13 0.56496 -0.00074 0.00000 -0.00221 -0.00221 0.56275 D14 -2.52153 -0.00079 0.00000 -0.00235 -0.00235 -2.52388 D15 -2.52561 -0.00080 0.00000 -0.00238 -0.00238 -2.52798 D16 0.67108 -0.00084 0.00000 -0.00252 -0.00252 0.66856 D17 0.04576 -0.00009 0.00000 -0.00028 -0.00028 0.04548 D18 -3.08639 -0.00009 0.00000 -0.00026 -0.00026 -3.08665 D19 3.13273 0.00001 0.00000 0.00003 0.00003 3.13277 D20 0.00058 0.00002 0.00000 0.00005 0.00005 0.00064 D21 -3.13835 0.00017 0.00000 0.00050 0.00050 -3.13785 D22 -0.00065 0.00003 0.00000 0.00010 0.00010 -0.00055 D23 0.01796 0.00011 0.00000 0.00033 0.00033 0.01829 D24 -3.12753 -0.00002 0.00000 -0.00007 -0.00007 -3.12760 D25 -0.39132 0.00065 0.00000 0.00193 0.00193 -0.38939 D26 2.69566 0.00068 0.00000 0.00203 0.00203 2.69769 D27 2.76417 0.00059 0.00000 0.00177 0.00177 2.76594 D28 -0.43204 0.00063 0.00000 0.00187 0.00187 -0.43017 D29 -0.02738 0.00014 0.00000 0.00042 0.00042 -0.02697 D30 3.13148 0.00018 0.00000 0.00055 0.00055 3.13203 D31 -3.11009 0.00011 0.00000 0.00031 0.00031 -3.10978 D32 0.04877 0.00015 0.00000 0.00045 0.00045 0.04922 D33 -2.73255 -0.00069 0.00000 -0.00206 -0.00206 -2.73461 D34 0.39341 -0.00073 0.00000 -0.00218 -0.00218 0.39123 D35 -1.92275 -0.00047 0.00000 -0.00139 -0.00139 -1.92414 D36 2.18899 0.00000 0.00000 0.00001 0.00001 2.18900 Item Value Threshold Converged? Maximum Force 0.016757 0.000450 NO RMS Force 0.001954 0.000300 NO Maximum Displacement 0.051190 0.001800 NO RMS Displacement 0.011349 0.001200 NO Predicted change in Energy=-2.476254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.438174 -1.049295 0.387092 2 6 0 -2.496394 -1.379088 1.290162 3 6 0 -1.281371 -0.559877 1.440699 4 6 0 -2.066990 0.739868 -0.542089 5 6 0 -3.255245 0.110806 -0.485312 6 1 0 -4.353907 -1.623952 0.266396 7 1 0 -2.593118 -2.239354 1.948422 8 1 0 -1.893809 1.607201 -1.175796 9 1 0 -4.112858 0.434563 -1.070807 10 6 0 -0.921976 0.259653 0.254477 11 6 0 0.346792 0.494519 -0.108845 12 1 0 1.201287 0.129452 0.441802 13 6 0 -0.598813 -0.517287 2.575741 14 1 0 -0.855076 -1.101336 3.445043 15 1 0 0.264618 0.113288 2.722702 16 1 0 0.621728 1.081078 -0.973295 17 16 0 4.109937 1.943038 -1.612361 18 8 0 3.127326 2.391759 -0.713781 19 8 0 4.557179 2.215865 -2.915261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345826 0.000000 3 C 2.449779 1.473108 0.000000 4 C 2.438161 2.833991 2.497595 0.000000 5 C 1.463006 2.438841 2.838223 1.345695 0.000000 6 H 1.087825 2.135043 3.457126 3.386928 2.186666 7 H 2.137314 1.087529 2.190686 3.918574 3.447423 8 H 3.447413 3.919436 3.452152 1.088045 2.137633 9 H 2.186893 3.387692 3.913297 2.135025 1.087714 10 C 2.839398 2.497379 1.485906 1.475188 2.452262 11 C 4.117680 3.681213 2.482691 2.464597 3.641927 12 H 4.787174 4.082677 2.763433 3.467316 4.551985 13 C 3.624250 2.448719 1.325149 3.668357 4.101363 14 H 4.003270 2.722973 2.119505 4.555874 4.762121 15 H 4.529607 3.450006 2.118198 4.060524 4.762436 16 H 4.782463 4.571470 3.484522 2.744370 4.026224 17 S 8.362168 7.943851 6.682213 6.383379 7.672889 18 O 7.493902 7.061253 5.726303 5.453360 6.781752 19 O 9.246214 8.964494 7.795370 7.189584 8.448071 6 7 8 9 10 6 H 0.000000 7 H 2.511634 0.000000 8 H 4.309565 5.004573 0.000000 9 H 2.466516 4.309894 2.512027 0.000000 10 C 3.914876 3.450681 2.192265 3.459580 0.000000 11 C 5.169651 4.511040 2.719695 4.562614 1.340499 12 H 5.827982 4.720027 3.792095 5.533644 2.135484 13 C 4.545163 2.708560 4.501610 5.152848 2.469076 14 H 4.755917 2.560420 5.455941 5.776247 3.469363 15 H 5.512006 3.781678 4.699880 5.801398 2.742546 16 H 5.797497 5.467809 2.577934 4.779519 2.136631 17 S 9.374956 8.666172 6.028959 8.377538 5.624858 18 O 8.547253 7.826750 5.103018 7.508552 4.677633 19 O 10.211493 9.727854 6.709058 9.041271 6.625342 11 12 13 14 15 11 C 0.000000 12 H 1.080115 0.000000 13 C 3.020749 2.865716 0.000000 14 H 4.076930 3.842255 1.078179 0.000000 15 H 2.858277 2.465788 1.079230 1.802998 0.000000 16 H 1.080239 1.801106 4.079235 5.144473 3.837257 17 S 4.303491 3.996114 6.765038 7.713424 6.076778 18 O 3.420064 3.187951 5.759134 6.734765 5.019556 19 O 5.344751 5.185075 8.012832 8.986089 7.391450 16 17 18 19 16 H 0.000000 17 S 3.649518 0.000000 18 O 2.839587 1.405106 0.000000 19 O 4.532851 1.404281 2.630957 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 -4.121520 0.759813 -0.424932 2 6 0 -3.739542 -0.521661 -0.577134 3 6 0 -2.444439 -0.986316 -0.050967 4 6 0 -1.965645 1.397947 0.518265 5 6 0 -3.240885 1.722630 0.236772 6 1 0 -5.079637 1.127259 -0.785986 7 1 0 -4.362827 -1.262870 -1.071952 8 1 0 -1.282180 2.085528 1.012178 9 1 0 -3.662541 2.693308 0.487997 10 6 0 -1.425183 0.076877 0.145636 11 6 0 -0.116253 -0.124239 -0.062197 12 1 0 0.299881 -1.074429 -0.363225 13 6 0 -2.232760 -2.252700 0.276879 14 1 0 -2.967575 -3.030775 0.146051 15 1 0 -1.308812 -2.604527 0.709630 16 1 0 0.633942 0.641919 0.068669 17 16 0 4.185722 -0.162419 -0.169822 18 8 0 3.185508 -0.370748 0.794799 19 8 0 5.123936 0.819395 -0.527316 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3118868 0.2601477 0.2406199 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 300.6012722404 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001258 0.000052 -0.000088 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114533251298E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990590 -0.000556056 -0.001051405 2 6 -0.001761500 -0.001622541 -0.000202441 3 6 -0.008529088 -0.000200281 -0.014749502 4 6 0.001228995 0.000625049 -0.000488028 5 6 -0.001468203 0.000018998 0.000113055 6 1 -0.000268015 0.000125073 0.000155494 7 1 -0.000480739 0.000163073 0.000607193 8 1 0.000193708 -0.000230260 -0.000482870 9 1 -0.000037781 -0.000159554 -0.000270624 10 6 0.001399354 0.000862450 -0.003003499 11 6 -0.001214872 0.001076031 0.000999313 12 1 -0.000135190 -0.000069627 -0.000066161 13 6 0.010479161 -0.000392808 0.015760953 14 1 0.000277642 -0.000397518 0.001573654 15 1 0.001240748 0.000516820 0.000980717 16 1 -0.000048171 0.000448438 0.000409918 17 16 0.000226752 0.000251160 0.000109897 18 8 -0.000112385 -0.000460434 -0.000399078 19 8 0.000000174 0.000001987 0.000003413 ------------------------------------------------------------------- Cartesian Forces: Max 0.015760953 RMS 0.003464342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021858704 RMS 0.002530404 Search for a local minimum. Step number 57 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 57 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01126766 RMS(Int)= 0.00000758 Iteration 2 RMS(Cart)= 0.00001348 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54324 0.00163 0.00000 0.00373 0.00373 2.54697 R2 2.76468 0.00065 0.00000 0.00149 0.00148 2.76616 R3 2.05569 0.00014 0.00000 0.00033 0.00033 2.05602 R4 2.78377 0.00360 0.00000 0.00823 0.00823 2.79200 R5 2.05513 0.00028 0.00000 0.00064 0.00064 2.05578 R6 2.80795 0.00317 0.00000 0.00724 0.00724 2.81520 R7 2.50417 0.02186 0.00000 0.05000 0.05000 2.55417 R8 2.54299 0.00179 0.00000 0.00409 0.00409 2.54708 R9 2.05611 0.00013 0.00000 0.00029 0.00029 2.05640 R10 2.78770 0.00051 0.00000 0.00117 0.00117 2.78887 R11 2.05548 0.00013 0.00000 0.00029 0.00029 2.05578 R12 2.53318 -0.00128 0.00000 -0.00293 -0.00293 2.53024 R13 2.04112 -0.00010 0.00000 -0.00023 -0.00023 2.04089 R14 2.04136 -0.00010 0.00000 -0.00022 -0.00022 2.04113 R15 6.02435 0.00003 0.00000 0.00006 0.00006 6.02441 R16 2.03746 0.00142 0.00000 0.00324 0.00324 2.04071 R17 2.03945 0.00143 0.00000 0.00327 0.00327 2.04272 R18 2.65527 0.00001 0.00000 0.00001 0.00001 2.65528 R19 2.65371 0.00000 0.00000 -0.00001 -0.00001 2.65370 A1 2.10244 0.00009 0.00000 0.00021 0.00021 2.10265 A2 2.13421 0.00000 0.00000 0.00000 0.00000 2.13421 A3 2.04652 -0.00009 0.00000 -0.00021 -0.00021 2.04631 A4 2.10537 0.00027 0.00000 0.00063 0.00063 2.10600 A5 2.13857 -0.00027 0.00000 -0.00062 -0.00062 2.13794 A6 2.03913 0.00000 0.00000 -0.00001 -0.00001 2.03912 A7 2.00935 -0.00109 0.00000 -0.00250 -0.00250 2.00685 A8 2.12968 0.00051 0.00000 0.00118 0.00117 2.13086 A9 2.14299 0.00058 0.00000 0.00132 0.00132 2.14431 A10 2.13857 -0.00014 0.00000 -0.00031 -0.00031 2.13826 A11 2.10647 0.00032 0.00000 0.00074 0.00074 2.10720 A12 2.03806 -0.00019 0.00000 -0.00043 -0.00042 2.03764 A13 2.10162 0.00022 0.00000 0.00051 0.00051 2.10213 A14 2.04701 -0.00014 0.00000 -0.00033 -0.00033 2.04668 A15 2.13454 -0.00008 0.00000 -0.00018 -0.00018 2.13437 A16 2.00741 0.00048 0.00000 0.00109 0.00109 2.00850 A17 2.14353 0.00012 0.00000 0.00027 0.00027 2.14380 A18 2.13088 -0.00059 0.00000 -0.00134 -0.00134 2.12954 A19 2.15482 0.00005 0.00000 0.00011 0.00011 2.15493 A20 2.15667 -0.00005 0.00000 -0.00011 -0.00011 2.15656 A21 1.97158 0.00000 0.00000 0.00000 0.00000 1.97158 A22 1.62414 0.00001 0.00000 0.00003 0.00003 1.62416 A23 2.15408 0.00055 0.00000 0.00127 0.00127 2.15535 A24 2.15017 0.00059 0.00000 0.00136 0.00136 2.15153 A25 1.97890 -0.00115 0.00000 -0.00262 -0.00262 1.97628 A26 2.42495 0.00000 0.00000 -0.00001 -0.00001 2.42495 A27 2.01273 0.00081 0.00000 0.00185 0.00185 2.01458 D1 0.02725 0.00013 0.00000 0.00030 0.00030 0.02755 D2 -3.13098 0.00001 0.00000 0.00003 0.00003 -3.13095 D3 -3.12096 0.00012 0.00000 0.00029 0.00028 -3.12067 D4 0.00400 0.00001 0.00000 0.00001 0.00001 0.00401 D5 0.17746 -0.00016 0.00000 -0.00036 -0.00036 0.17710 D6 -2.96005 -0.00027 0.00000 -0.00061 -0.00061 -2.96066 D7 -2.95784 -0.00015 0.00000 -0.00034 -0.00034 -2.95819 D8 0.18783 -0.00026 0.00000 -0.00059 -0.00060 0.18724 D9 -0.39881 0.00058 0.00000 0.00133 0.00133 -0.39748 D10 2.69236 0.00054 0.00000 0.00123 0.00123 2.69359 D11 2.75850 0.00070 0.00000 0.00159 0.00159 2.76009 D12 -0.43352 0.00065 0.00000 0.00150 0.00150 -0.43202 D13 0.56275 -0.00079 0.00000 -0.00181 -0.00181 0.56095 D14 -2.52388 -0.00090 0.00000 -0.00207 -0.00207 -2.52595 D15 -2.52798 -0.00075 0.00000 -0.00171 -0.00171 -2.52969 D16 0.66856 -0.00086 0.00000 -0.00196 -0.00196 0.66660 D17 0.04548 0.00001 0.00000 0.00001 0.00001 0.04549 D18 -3.08665 0.00001 0.00000 0.00003 0.00003 -3.08661 D19 3.13277 -0.00009 0.00000 -0.00020 -0.00020 3.13256 D20 0.00064 -0.00008 0.00000 -0.00018 -0.00018 0.00046 D21 -3.13785 -0.00015 0.00000 -0.00035 -0.00035 -3.13820 D22 -0.00055 -0.00004 0.00000 -0.00009 -0.00009 -0.00064 D23 0.01829 -0.00008 0.00000 -0.00018 -0.00018 0.01811 D24 -3.12760 0.00004 0.00000 0.00009 0.00009 -3.12751 D25 -0.38939 0.00027 0.00000 0.00061 0.00061 -0.38878 D26 2.69769 0.00040 0.00000 0.00092 0.00092 2.69861 D27 2.76594 0.00034 0.00000 0.00077 0.00077 2.76671 D28 -0.43017 0.00047 0.00000 0.00108 0.00108 -0.42909 D29 -0.02697 0.00023 0.00000 0.00053 0.00053 -0.02644 D30 3.13203 0.00026 0.00000 0.00060 0.00060 3.13263 D31 -3.10978 0.00007 0.00000 0.00017 0.00017 -3.10960 D32 0.04922 0.00011 0.00000 0.00024 0.00024 0.04946 D33 -2.73461 -0.00069 0.00000 -0.00159 -0.00159 -2.73620 D34 0.39123 -0.00072 0.00000 -0.00165 -0.00165 0.38958 D35 -1.92414 -0.00046 0.00000 -0.00105 -0.00105 -1.92519 D36 2.18900 0.00000 0.00000 0.00001 0.00001 2.18901 Item Value Threshold Converged? Maximum Force 0.021859 0.000450 NO RMS Force 0.002530 0.000300 NO Maximum Displacement 0.048183 0.001800 NO RMS Displacement 0.011270 0.001200 NO Predicted change in Energy=-2.341689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.443548 -1.048919 0.380429 2 6 0 -2.502487 -1.380791 1.286426 3 6 0 -1.282645 -0.561546 1.440458 4 6 0 -2.066536 0.740427 -0.547379 5 6 0 -3.257372 0.111472 -0.492221 6 1 0 -4.360163 -1.622152 0.258117 7 1 0 -2.602389 -2.241346 1.944397 8 1 0 -1.891764 1.607354 -1.181471 9 1 0 -4.113712 0.435919 -1.079481 10 6 0 -0.922186 0.260083 0.251208 11 6 0 0.345050 0.495772 -0.111203 12 1 0 1.199620 0.131335 0.439504 13 6 0 -0.587035 -0.520125 2.598583 14 1 0 -0.843939 -1.104991 3.469276 15 1 0 0.278700 0.109628 2.748199 16 1 0 0.619673 1.082775 -0.975305 17 16 0 4.109417 1.945200 -1.616500 18 8 0 3.125315 2.392556 -0.718860 19 8 0 4.557137 2.218245 -2.919186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347800 0.000000 3 C 2.455747 1.477465 0.000000 4 C 2.441055 2.837686 2.502222 0.000000 5 C 1.463791 2.441369 2.843896 1.347856 0.000000 6 H 1.087998 2.136968 3.463225 3.389886 2.187374 7 H 2.139025 1.087870 2.194859 3.922634 3.449907 8 H 3.450123 3.923329 3.456829 1.088201 2.139536 9 H 2.187510 3.390280 3.919180 2.137004 1.087869 10 C 2.843845 2.502299 1.489738 1.475808 2.455171 11 C 4.120831 3.685556 2.484947 2.462895 3.642843 12 H 4.791189 4.087713 2.764712 3.465935 4.553381 13 C 3.655065 2.476179 1.351608 3.697971 4.133120 14 H 4.037585 2.755301 2.145670 4.586265 4.795612 15 H 4.561107 3.477519 2.144402 4.093760 4.796262 16 H 4.784548 4.575202 3.486906 2.741540 4.025950 17 S 8.366585 7.950250 6.686037 6.382546 7.674382 18 O 7.496809 7.066221 5.728829 5.451078 6.781844 19 O 9.250556 8.970983 7.799794 7.189052 8.449568 6 7 8 9 10 6 H 0.000000 7 H 2.513307 0.000000 8 H 4.312206 5.008846 0.000000 9 H 2.466893 4.312271 2.513905 0.000000 10 C 3.919508 3.456461 2.192668 3.462296 0.000000 11 C 5.173106 4.517157 2.717430 4.563081 1.338946 12 H 5.832564 4.727535 3.789834 5.534580 2.134031 13 C 4.574794 2.729875 4.529602 5.184557 2.496241 14 H 4.789867 2.590117 5.484906 5.810078 3.496499 15 H 5.542438 3.804452 4.732484 5.835314 2.774838 16 H 5.799718 5.473219 2.573908 4.778516 2.135061 17 S 9.379444 8.674993 6.026405 8.377718 5.625387 18 O 8.550131 7.834066 5.099180 7.507462 4.676616 19 O 10.215779 9.736591 6.706800 9.041285 6.626370 11 12 13 14 15 11 C 0.000000 12 H 1.079991 0.000000 13 C 3.040356 2.877179 0.000000 14 H 4.098288 3.857998 1.079895 0.000000 15 H 2.886120 2.485687 1.080958 1.804319 0.000000 16 H 1.080122 1.800905 4.098549 5.165537 3.863646 17 S 4.305487 3.998022 6.775058 7.726869 6.090510 18 O 3.420075 3.187982 5.768074 6.747465 5.033436 19 O 5.347276 5.187380 8.025394 9.001553 7.407465 16 17 18 19 16 H 0.000000 17 S 3.651468 0.000000 18 O 2.838931 1.405112 0.000000 19 O 4.535591 1.404278 2.630957 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 -4.123734 0.769074 -0.423647 2 6 0 -3.744814 -0.515004 -0.578987 3 6 0 -2.446887 -0.986481 -0.053631 4 6 0 -1.962752 1.400539 0.519835 5 6 0 -3.239508 1.728981 0.239232 6 1 0 -5.081415 1.139844 -0.782972 7 1 0 -4.371306 -1.253331 -1.074812 8 1 0 -1.277497 2.086324 1.014108 9 1 0 -3.658673 2.700490 0.492078 10 6 0 -1.424334 0.078466 0.145350 11 6 0 -0.116886 -0.122773 -0.061671 12 1 0 0.298995 -1.072506 -0.364049 13 6 0 -2.232945 -2.279524 0.276689 14 1 0 -2.969504 -3.058086 0.144416 15 1 0 -1.308327 -2.636174 0.708376 16 1 0 0.633482 0.642712 0.071160 17 16 0 4.187056 -0.161683 -0.170243 18 8 0 3.185446 -0.370267 0.792883 19 8 0 5.126118 0.820015 -0.525812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2881811 0.2599697 0.2402055 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 300.1795910005 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000921 -0.000040 0.000098 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115867843828E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001273535 -0.000180843 0.000060307 2 6 0.001232214 0.001580610 0.000076276 3 6 0.006090724 0.000538415 0.011116505 4 6 -0.000914148 -0.001056679 0.000220178 5 6 0.000843304 0.000519915 0.000614554 6 1 -0.000021173 0.000184018 0.000230341 7 1 -0.000268940 0.000614384 0.000431977 8 1 0.000098856 -0.000398816 -0.000370429 9 1 0.000176737 -0.000173730 -0.000177259 10 6 -0.001379779 -0.001530820 0.001648692 11 6 0.000499325 0.001235834 0.000863403 12 1 -0.000005823 -0.000077867 0.000026160 13 6 -0.006643508 -0.001454395 -0.012804325 14 1 -0.000252934 0.000368328 -0.001173089 15 1 -0.000913178 -0.000453492 -0.000749244 16 1 0.000073605 0.000493396 0.000272420 17 16 0.000221767 0.000250965 0.000119558 18 8 -0.000111041 -0.000462071 -0.000405820 19 8 0.000000459 0.000002849 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.012804325 RMS 0.002631923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016684972 RMS 0.001944856 Search for a local minimum. Step number 58 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 58 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01134025 RMS(Int)= 0.00001058 Iteration 2 RMS(Cart)= 0.00001833 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54697 -0.00128 0.00000 -0.00385 -0.00385 2.54313 R2 2.76616 -0.00056 0.00000 -0.00167 -0.00167 2.76450 R3 2.05602 -0.00011 0.00000 -0.00031 -0.00031 2.05570 R4 2.79200 -0.00280 0.00000 -0.00838 -0.00838 2.78363 R5 2.05578 -0.00020 0.00000 -0.00060 -0.00060 2.05518 R6 2.81520 -0.00249 0.00000 -0.00747 -0.00746 2.80773 R7 2.55417 -0.01668 0.00000 -0.05000 -0.05000 2.50417 R8 2.54708 -0.00140 0.00000 -0.00419 -0.00419 2.54289 R9 2.05640 -0.00009 0.00000 -0.00026 -0.00026 2.05614 R10 2.78887 -0.00048 0.00000 -0.00144 -0.00144 2.78743 R11 2.05578 -0.00010 0.00000 -0.00029 -0.00029 2.05549 R12 2.53024 0.00066 0.00000 0.00197 0.00197 2.53222 R13 2.04089 0.00005 0.00000 0.00014 0.00014 2.04103 R14 2.04113 0.00007 0.00000 0.00021 0.00021 2.04134 R15 6.02441 0.00002 0.00000 0.00007 0.00007 6.02448 R16 2.04071 -0.00109 0.00000 -0.00325 -0.00325 2.03745 R17 2.04272 -0.00110 0.00000 -0.00329 -0.00329 2.03942 R18 2.65528 0.00000 0.00000 0.00000 0.00000 2.65527 R19 2.65370 0.00000 0.00000 0.00000 0.00000 2.65370 A1 2.10265 -0.00005 0.00000 -0.00014 -0.00014 2.10251 A2 2.13421 -0.00003 0.00000 -0.00008 -0.00008 2.13413 A3 2.04631 0.00007 0.00000 0.00022 0.00022 2.04653 A4 2.10600 -0.00010 0.00000 -0.00029 -0.00029 2.10571 A5 2.13794 0.00013 0.00000 0.00039 0.00039 2.13834 A6 2.03912 -0.00003 0.00000 -0.00010 -0.00010 2.03902 A7 2.00685 0.00102 0.00000 0.00306 0.00306 2.00991 A8 2.13086 -0.00053 0.00000 -0.00157 -0.00157 2.12928 A9 2.14431 -0.00049 0.00000 -0.00147 -0.00148 2.14284 A10 2.13826 0.00004 0.00000 0.00011 0.00011 2.13836 A11 2.10720 -0.00014 0.00000 -0.00043 -0.00043 2.10678 A12 2.03764 0.00011 0.00000 0.00032 0.00032 2.03796 A13 2.10213 -0.00015 0.00000 -0.00043 -0.00044 2.10169 A14 2.04668 0.00011 0.00000 0.00033 0.00034 2.04702 A15 2.13437 0.00003 0.00000 0.00010 0.00010 2.13447 A16 2.00850 -0.00017 0.00000 -0.00049 -0.00050 2.00801 A17 2.14380 -0.00013 0.00000 -0.00040 -0.00040 2.14340 A18 2.12954 0.00030 0.00000 0.00090 0.00090 2.13044 A19 2.15493 0.00002 0.00000 0.00005 0.00005 2.15498 A20 2.15656 0.00005 0.00000 0.00016 0.00016 2.15672 A21 1.97158 -0.00007 0.00000 -0.00021 -0.00021 1.97137 A22 1.62416 0.00000 0.00000 -0.00001 -0.00001 1.62415 A23 2.15535 -0.00043 0.00000 -0.00129 -0.00129 2.15405 A24 2.15153 -0.00042 0.00000 -0.00127 -0.00127 2.15026 A25 1.97628 0.00085 0.00000 0.00256 0.00256 1.97884 A26 2.42495 0.00000 0.00000 -0.00001 -0.00001 2.42493 A27 2.01458 0.00080 0.00000 0.00241 0.00241 2.01699 D1 0.02755 -0.00021 0.00000 -0.00063 -0.00063 0.02692 D2 -3.13095 -0.00019 0.00000 -0.00056 -0.00056 -3.13151 D3 -3.12067 -0.00012 0.00000 -0.00035 -0.00035 -3.12103 D4 0.00401 -0.00009 0.00000 -0.00028 -0.00028 0.00373 D5 0.17710 -0.00033 0.00000 -0.00099 -0.00099 0.17611 D6 -2.96066 -0.00021 0.00000 -0.00063 -0.00063 -2.96130 D7 -2.95819 -0.00042 0.00000 -0.00125 -0.00125 -2.95944 D8 0.18724 -0.00030 0.00000 -0.00090 -0.00090 0.18633 D9 -0.39748 0.00055 0.00000 0.00165 0.00165 -0.39583 D10 2.69359 0.00061 0.00000 0.00184 0.00184 2.69543 D11 2.76009 0.00053 0.00000 0.00157 0.00157 2.76167 D12 -0.43202 0.00059 0.00000 0.00176 0.00177 -0.43026 D13 0.56095 -0.00072 0.00000 -0.00216 -0.00216 0.55878 D14 -2.52595 -0.00077 0.00000 -0.00231 -0.00231 -2.52826 D15 -2.52969 -0.00078 0.00000 -0.00235 -0.00235 -2.53204 D16 0.66660 -0.00083 0.00000 -0.00250 -0.00250 0.66410 D17 0.04549 -0.00009 0.00000 -0.00028 -0.00028 0.04521 D18 -3.08661 -0.00009 0.00000 -0.00026 -0.00026 -3.08687 D19 3.13256 0.00002 0.00000 0.00006 0.00006 3.13262 D20 0.00046 0.00003 0.00000 0.00008 0.00008 0.00053 D21 -3.13820 0.00016 0.00000 0.00047 0.00047 -3.13773 D22 -0.00064 0.00003 0.00000 0.00010 0.00010 -0.00054 D23 0.01811 0.00010 0.00000 0.00031 0.00031 0.01842 D24 -3.12751 -0.00002 0.00000 -0.00006 -0.00006 -3.12757 D25 -0.38878 0.00063 0.00000 0.00190 0.00190 -0.38688 D26 2.69861 0.00067 0.00000 0.00200 0.00200 2.70061 D27 2.76671 0.00058 0.00000 0.00175 0.00175 2.76846 D28 -0.42909 0.00062 0.00000 0.00185 0.00185 -0.42723 D29 -0.02644 0.00013 0.00000 0.00040 0.00040 -0.02605 D30 3.13263 0.00017 0.00000 0.00050 0.00050 3.13313 D31 -3.10960 0.00009 0.00000 0.00028 0.00028 -3.10932 D32 0.04946 0.00013 0.00000 0.00039 0.00039 0.04985 D33 -2.73620 -0.00070 0.00000 -0.00208 -0.00208 -2.73828 D34 0.38958 -0.00073 0.00000 -0.00218 -0.00218 0.38741 D35 -1.92519 -0.00046 0.00000 -0.00139 -0.00139 -1.92658 D36 2.18901 0.00000 0.00000 0.00001 0.00001 2.18902 Item Value Threshold Converged? Maximum Force 0.016685 0.000450 NO RMS Force 0.001945 0.000300 NO Maximum Displacement 0.051503 0.001800 NO RMS Displacement 0.011338 0.001200 NO Predicted change in Energy=-2.439648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.439695 -1.048444 0.388246 2 6 0 -2.498259 -1.377777 1.291752 3 6 0 -1.281826 -0.560492 1.440622 4 6 0 -2.066924 0.738069 -0.543466 5 6 0 -3.255451 0.109670 -0.486357 6 1 0 -4.356302 -1.622019 0.269001 7 1 0 -2.596479 -2.236463 1.951890 8 1 0 -1.893079 1.604060 -1.178857 9 1 0 -4.112420 0.432688 -1.073208 10 6 0 -0.922590 0.259320 0.254694 11 6 0 0.345739 0.496202 -0.106975 12 1 0 1.200243 0.132151 0.444236 13 6 0 -0.597565 -0.519902 2.574711 14 1 0 -0.853669 -1.104062 3.443980 15 1 0 0.267206 0.108980 2.720945 16 1 0 0.620790 1.083823 -0.970658 17 16 0 4.112903 1.945331 -1.613124 18 8 0 3.126719 2.391254 -0.717061 19 8 0 4.561795 2.218507 -2.915380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345765 0.000000 3 C 2.449895 1.473033 0.000000 4 C 2.438076 2.833881 2.497848 0.000000 5 C 1.462909 2.438751 2.838584 1.345639 0.000000 6 H 1.087831 2.134946 3.457157 3.386941 2.186592 7 H 2.137144 1.087553 2.190567 3.918555 3.447264 8 H 3.447261 3.919376 3.452620 1.088064 2.137479 9 H 2.186815 3.387674 3.913823 2.134933 1.087718 10 C 2.839700 2.497661 1.485788 1.475047 2.452304 11 C 4.118335 3.681924 2.482061 2.463731 3.641691 12 H 4.788106 4.083759 2.762826 3.466565 4.551892 13 C 3.624595 2.448382 1.325149 3.669405 4.102543 14 H 4.003515 2.722441 2.119488 4.556880 4.763323 15 H 4.530146 3.449759 2.118235 4.062055 4.764021 16 H 4.783379 4.572356 3.483962 2.743327 4.026011 17 S 8.367192 7.949140 6.686376 6.386855 7.676712 18 O 7.494733 7.062670 5.727449 5.453172 6.781663 19 O 9.252608 8.970930 7.800353 7.194275 8.453206 6 7 8 9 10 6 H 0.000000 7 H 2.511301 0.000000 8 H 4.309449 5.004594 0.000000 9 H 2.466339 4.309717 2.511723 0.000000 10 C 3.915357 3.451276 2.192087 3.459538 0.000000 11 C 5.170823 4.512541 2.718196 4.562108 1.339991 12 H 5.829495 4.722123 3.790724 5.533295 2.135068 13 C 4.545224 2.707424 4.503204 5.154508 2.468867 14 H 4.755755 2.558525 5.457556 5.778066 3.469164 15 H 5.512278 3.780640 4.702186 5.803577 2.742372 16 H 5.799119 5.469588 2.575564 4.778888 2.136191 17 S 9.380609 8.672516 6.031325 8.380665 5.629171 18 O 8.548350 7.829052 5.102088 7.507860 4.678286 19 O 10.218727 9.735397 6.712560 9.045704 6.630706 11 12 13 14 15 11 C 0.000000 12 H 1.080066 0.000000 13 C 3.018895 2.862902 0.000000 14 H 4.075378 3.839953 1.078174 0.000000 15 H 2.855388 2.460589 1.079215 1.802945 0.000000 16 H 1.080231 1.800936 4.077494 5.142946 3.834484 17 S 4.308130 4.000493 6.767854 7.716212 6.078299 18 O 3.420128 3.188020 5.760285 6.736095 5.020505 19 O 5.350570 5.190369 8.016170 8.989336 7.393359 16 17 18 19 16 H 0.000000 17 S 3.653740 0.000000 18 O 2.837846 1.405110 0.000000 19 O 4.538830 1.404280 2.630949 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 -4.123708 0.759446 -0.423589 2 6 0 -3.742054 -0.522222 -0.574423 3 6 0 -2.445812 -0.986309 -0.050778 4 6 0 -1.966445 1.398844 0.515348 5 6 0 -3.241814 1.723400 0.234559 6 1 0 -5.082719 1.126137 -0.783050 7 1 0 -4.366773 -1.264225 -1.066285 8 1 0 -1.282248 2.087488 1.006802 9 1 0 -3.662667 2.694908 0.483928 10 6 0 -1.426654 0.076870 0.145519 11 6 0 -0.117972 -0.125084 -0.059768 12 1 0 0.298296 -1.075680 -0.359153 13 6 0 -2.233048 -2.252980 0.275255 14 1 0 -2.967782 -3.031187 0.144797 15 1 0 -1.308271 -2.604997 0.706039 16 1 0 0.632466 0.640703 0.071810 17 16 0 4.188605 -0.162823 -0.169096 18 8 0 3.185243 -0.367533 0.793032 19 8 0 5.128139 0.817561 -0.527043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3138988 0.2598818 0.2403657 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 300.5820757968 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001239 0.000050 -0.000083 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114893282789E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001057151 -0.000554849 -0.001079311 2 6 -0.001738785 -0.001666899 -0.000147191 3 6 -0.008622650 -0.000206550 -0.014694111 4 6 0.001176397 0.000702608 -0.000526848 5 6 -0.001533549 0.000012209 0.000093445 6 1 -0.000271866 0.000121040 0.000149630 7 1 -0.000471643 0.000148800 0.000598762 8 1 0.000191227 -0.000219911 -0.000487200 9 1 -0.000043946 -0.000160845 -0.000273997 10 6 0.000847001 0.000749264 -0.002844048 11 6 -0.000555296 0.001204337 0.000800558 12 1 -0.000074277 -0.000073033 -0.000050260 13 6 0.010526648 -0.000413723 0.015819772 14 1 0.000284042 -0.000404866 0.001576728 15 1 0.001244504 0.000519578 0.000986248 16 1 -0.000007177 0.000453393 0.000362597 17 16 0.000223706 0.000249540 0.000110146 18 8 -0.000117476 -0.000462207 -0.000398055 19 8 0.000000291 0.000002116 0.000003134 ------------------------------------------------------------------- Cartesian Forces: Max 0.015819772 RMS 0.003463532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021948056 RMS 0.002540987 Search for a local minimum. Step number 59 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 59 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01134279 RMS(Int)= 0.00000770 Iteration 2 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54313 0.00172 0.00000 0.00392 0.00392 2.54705 R2 2.76450 0.00068 0.00000 0.00156 0.00155 2.76605 R3 2.05570 0.00015 0.00000 0.00034 0.00034 2.05604 R4 2.78363 0.00365 0.00000 0.00831 0.00832 2.79194 R5 2.05518 0.00029 0.00000 0.00066 0.00066 2.05583 R6 2.80773 0.00331 0.00000 0.00755 0.00755 2.81528 R7 2.50417 0.02195 0.00000 0.05000 0.05000 2.55417 R8 2.54289 0.00187 0.00000 0.00425 0.00425 2.54714 R9 2.05614 0.00014 0.00000 0.00032 0.00032 2.05646 R10 2.78743 0.00066 0.00000 0.00149 0.00149 2.78893 R11 2.05549 0.00013 0.00000 0.00031 0.00031 2.05580 R12 2.53222 -0.00048 0.00000 -0.00110 -0.00110 2.53112 R13 2.04103 -0.00005 0.00000 -0.00011 -0.00011 2.04092 R14 2.04134 -0.00005 0.00000 -0.00010 -0.00010 2.04124 R15 6.02448 0.00002 0.00000 0.00004 0.00004 6.02453 R16 2.03745 0.00142 0.00000 0.00324 0.00324 2.04070 R17 2.03942 0.00143 0.00000 0.00327 0.00327 2.04269 R18 2.65527 0.00001 0.00000 0.00001 0.00001 2.65528 R19 2.65370 0.00000 0.00000 -0.00001 -0.00001 2.65370 A1 2.10251 0.00010 0.00000 0.00023 0.00023 2.10273 A2 2.13413 0.00000 0.00000 -0.00001 -0.00001 2.13412 A3 2.04653 -0.00010 0.00000 -0.00022 -0.00022 2.04631 A4 2.10571 0.00028 0.00000 0.00065 0.00065 2.10636 A5 2.13834 -0.00028 0.00000 -0.00063 -0.00063 2.13770 A6 2.03902 -0.00001 0.00000 -0.00002 -0.00002 2.03900 A7 2.00991 -0.00109 0.00000 -0.00249 -0.00249 2.00742 A8 2.12928 0.00050 0.00000 0.00114 0.00114 2.13042 A9 2.14284 0.00059 0.00000 0.00134 0.00134 2.14418 A10 2.13836 -0.00015 0.00000 -0.00033 -0.00033 2.13803 A11 2.10678 0.00033 0.00000 0.00075 0.00075 2.10753 A12 2.03796 -0.00019 0.00000 -0.00043 -0.00042 2.03754 A13 2.10169 0.00023 0.00000 0.00051 0.00051 2.10220 A14 2.04702 -0.00015 0.00000 -0.00034 -0.00034 2.04668 A15 2.13447 -0.00008 0.00000 -0.00018 -0.00017 2.13429 A16 2.00801 0.00043 0.00000 0.00098 0.00098 2.00899 A17 2.14340 0.00014 0.00000 0.00033 0.00033 2.14373 A18 2.13044 -0.00057 0.00000 -0.00130 -0.00130 2.12914 A19 2.15498 0.00007 0.00000 0.00016 0.00016 2.15513 A20 2.15672 -0.00003 0.00000 -0.00006 -0.00006 2.15665 A21 1.97137 -0.00004 0.00000 -0.00009 -0.00009 1.97128 A22 1.62415 -0.00002 0.00000 -0.00004 -0.00004 1.62412 A23 2.15405 0.00056 0.00000 0.00127 0.00127 2.15532 A24 2.15026 0.00060 0.00000 0.00136 0.00136 2.15162 A25 1.97884 -0.00115 0.00000 -0.00263 -0.00263 1.97621 A26 2.42493 0.00000 0.00000 -0.00001 -0.00001 2.42493 A27 2.01699 0.00080 0.00000 0.00183 0.00183 2.01882 D1 0.02692 0.00013 0.00000 0.00030 0.00030 0.02722 D2 -3.13151 0.00001 0.00000 0.00003 0.00003 -3.13148 D3 -3.12103 0.00013 0.00000 0.00029 0.00029 -3.12074 D4 0.00373 0.00001 0.00000 0.00001 0.00001 0.00375 D5 0.17611 -0.00015 0.00000 -0.00033 -0.00034 0.17578 D6 -2.96130 -0.00026 0.00000 -0.00060 -0.00060 -2.96189 D7 -2.95944 -0.00014 0.00000 -0.00032 -0.00032 -2.95977 D8 0.18633 -0.00026 0.00000 -0.00058 -0.00058 0.18575 D9 -0.39583 0.00056 0.00000 0.00127 0.00127 -0.39456 D10 2.69543 0.00053 0.00000 0.00120 0.00120 2.69663 D11 2.76167 0.00067 0.00000 0.00154 0.00153 2.76320 D12 -0.43026 0.00064 0.00000 0.00146 0.00146 -0.42879 D13 0.55878 -0.00077 0.00000 -0.00176 -0.00176 0.55702 D14 -2.52826 -0.00088 0.00000 -0.00201 -0.00201 -2.53027 D15 -2.53204 -0.00074 0.00000 -0.00168 -0.00168 -2.53372 D16 0.66410 -0.00085 0.00000 -0.00193 -0.00193 0.66217 D17 0.04521 0.00000 0.00000 0.00001 0.00001 0.04523 D18 -3.08687 0.00001 0.00000 0.00003 0.00003 -3.08684 D19 3.13262 -0.00008 0.00000 -0.00018 -0.00018 3.13244 D20 0.00053 -0.00007 0.00000 -0.00016 -0.00016 0.00038 D21 -3.13773 -0.00016 0.00000 -0.00036 -0.00036 -3.13809 D22 -0.00054 -0.00004 0.00000 -0.00008 -0.00008 -0.00062 D23 0.01842 -0.00007 0.00000 -0.00017 -0.00017 0.01825 D24 -3.12757 0.00005 0.00000 0.00011 0.00011 -3.12747 D25 -0.38688 0.00026 0.00000 0.00058 0.00058 -0.38630 D26 2.70061 0.00039 0.00000 0.00089 0.00089 2.70150 D27 2.76846 0.00033 0.00000 0.00076 0.00076 2.76922 D28 -0.42723 0.00047 0.00000 0.00107 0.00107 -0.42617 D29 -0.02605 0.00022 0.00000 0.00050 0.00050 -0.02555 D30 3.13313 0.00024 0.00000 0.00055 0.00055 3.13368 D31 -3.10932 0.00007 0.00000 0.00016 0.00016 -3.10916 D32 0.04985 0.00009 0.00000 0.00021 0.00021 0.05006 D33 -2.73828 -0.00070 0.00000 -0.00159 -0.00159 -2.73987 D34 0.38741 -0.00072 0.00000 -0.00164 -0.00164 0.38577 D35 -1.92658 -0.00046 0.00000 -0.00104 -0.00104 -1.92762 D36 2.18902 0.00000 0.00000 0.00001 0.00001 2.18903 Item Value Threshold Converged? Maximum Force 0.021948 0.000450 NO RMS Force 0.002541 0.000300 NO Maximum Displacement 0.048844 0.001800 NO RMS Displacement 0.011346 0.001200 NO Predicted change in Energy=-2.304599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.445403 -1.048185 0.381625 2 6 0 -2.504635 -1.379616 1.288146 3 6 0 -1.283363 -0.562265 1.440592 4 6 0 -2.066770 0.738641 -0.548700 5 6 0 -3.257936 0.110269 -0.493217 6 1 0 -4.362879 -1.620363 0.260724 7 1 0 -2.606035 -2.238614 1.947971 8 1 0 -1.891374 1.604250 -1.184474 9 1 0 -4.113648 0.433957 -1.081832 10 6 0 -0.922932 0.259738 0.251537 11 6 0 0.344784 0.497615 -0.109474 12 1 0 1.199440 0.134210 0.441809 13 6 0 -0.586120 -0.522912 2.597808 14 1 0 -0.842939 -1.107917 3.468426 15 1 0 0.280940 0.105140 2.746792 16 1 0 0.619589 1.085680 -0.972865 17 16 0 4.112930 1.947791 -1.617656 18 8 0 3.125315 2.392323 -0.722470 19 8 0 4.562172 2.221156 -2.919750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347840 0.000000 3 C 2.456002 1.477433 0.000000 4 C 2.441082 2.837736 2.502672 0.000000 5 C 1.463731 2.441409 2.844444 1.347890 0.000000 6 H 1.088011 2.136966 3.463391 3.390013 2.187331 7 H 2.138948 1.087900 2.194776 3.922783 3.449874 8 H 3.450085 3.923443 3.457520 1.088233 2.139464 9 H 2.187465 3.390394 3.919898 2.137001 1.087881 10 C 2.844371 2.502764 1.489782 1.475837 2.455452 11 C 4.122644 3.687348 2.485340 2.463048 3.643746 12 H 4.793355 4.090004 2.765313 3.466204 4.554454 13 C 3.655527 2.475854 1.351608 3.699236 4.134483 14 H 4.037910 2.754754 2.145651 4.587465 4.796957 15 H 4.561776 3.477294 2.144441 4.095526 4.798054 16 H 4.786667 4.577186 3.487366 2.741692 4.026995 17 S 8.372658 7.956601 6.691281 6.386971 7.679226 18 O 7.498697 7.068695 5.731044 5.451844 6.782788 19 O 9.257911 8.978403 7.805786 7.194622 8.455648 6 7 8 9 10 6 H 0.000000 7 H 2.513073 0.000000 8 H 4.312200 5.009048 0.000000 9 H 2.466740 4.312220 2.513687 0.000000 10 C 3.920217 3.457237 2.192653 3.462499 0.000000 11 C 5.175420 4.519664 2.716739 4.563677 1.339410 12 H 5.835299 4.730799 3.789321 5.535362 2.134578 13 C 4.574961 2.728732 4.531464 5.186405 2.496190 14 H 4.789773 2.588197 5.486761 5.812035 3.496462 15 H 5.542828 3.803409 4.735096 5.837712 2.774798 16 H 5.802534 5.476026 2.572670 4.779137 2.135582 17 S 9.386127 8.682407 6.029705 8.381849 5.630570 18 O 8.552273 7.837424 5.099184 7.507790 4.678131 19 O 10.223953 9.745124 6.711186 9.046650 6.632540 11 12 13 14 15 11 C 0.000000 12 H 1.080006 0.000000 13 C 3.039314 2.875477 0.000000 14 H 4.097534 3.856761 1.079890 0.000000 15 H 2.883811 2.481418 1.080943 1.804263 0.000000 16 H 1.080177 1.800784 4.097683 5.164873 3.861604 17 S 4.310052 4.002361 6.779055 7.730862 6.093268 18 O 3.420092 3.188042 5.770406 6.749987 5.035619 19 O 5.352999 5.192628 8.029836 9.005928 7.410544 16 17 18 19 16 H 0.000000 17 S 3.655465 0.000000 18 O 2.837019 1.405116 0.000000 19 O 4.541325 1.404277 2.630949 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 -4.126394 0.768849 -0.422354 2 6 0 -3.747822 -0.515539 -0.576313 3 6 0 -2.448771 -0.986545 -0.053408 4 6 0 -1.963940 1.401538 0.516997 5 6 0 -3.240891 1.729896 0.237026 6 1 0 -5.084941 1.138907 -0.780140 7 1 0 -4.375765 -1.254634 -1.069215 8 1 0 -1.277965 2.088397 1.008846 9 1 0 -3.659251 2.702251 0.487996 10 6 0 -1.426110 0.078413 0.145282 11 6 0 -0.117967 -0.123858 -0.059333 12 1 0 0.298093 -1.074052 -0.360061 13 6 0 -2.233881 -2.279896 0.275087 14 1 0 -2.970438 -3.058511 0.143158 15 1 0 -1.308494 -2.636832 0.704848 16 1 0 0.632741 0.641254 0.074175 17 16 0 4.190508 -0.162077 -0.169506 18 8 0 3.185758 -0.367095 0.791118 19 8 0 5.130811 0.818259 -0.525545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2898637 0.2596328 0.2398888 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 300.1381156501 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000923 -0.000039 0.000102 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116262858087E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001304350 -0.000175824 0.000090254 2 6 0.001210676 0.001588756 0.000036145 3 6 0.006086648 0.000563504 0.010997501 4 6 -0.000869620 -0.001076279 0.000266924 5 6 0.000884666 0.000526470 0.000627354 6 1 -0.000014886 0.000183328 0.000228135 7 1 -0.000259421 0.000608133 0.000414993 8 1 0.000100417 -0.000404565 -0.000361709 9 1 0.000181019 -0.000174543 -0.000174900 10 6 -0.000925484 -0.001462784 0.001498950 11 6 0.000008907 0.001150374 0.000997985 12 1 -0.000051444 -0.000073758 0.000031797 13 6 -0.006635281 -0.001417788 -0.012741864 14 1 -0.000250477 0.000364494 -0.001168439 15 1 -0.000912978 -0.000446176 -0.000745202 16 1 0.000039757 0.000458347 0.000287675 17 16 0.000219354 0.000249517 0.000118813 18 8 -0.000116663 -0.000464052 -0.000404506 19 8 0.000000460 0.000002846 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.012741864 RMS 0.002610701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016614433 RMS 0.001938167 Search for a local minimum. Step number 60 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 60 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01135567 RMS(Int)= 0.00001061 Iteration 2 RMS(Cart)= 0.00001846 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54705 -0.00134 0.00000 -0.00403 -0.00403 2.54302 R2 2.76605 -0.00058 0.00000 -0.00173 -0.00173 2.76432 R3 2.05604 -0.00011 0.00000 -0.00033 -0.00033 2.05571 R4 2.79194 -0.00281 0.00000 -0.00845 -0.00845 2.78349 R5 2.05583 -0.00020 0.00000 -0.00061 -0.00061 2.05522 R6 2.81528 -0.00258 0.00000 -0.00777 -0.00777 2.80751 R7 2.55417 -0.01661 0.00000 -0.05000 -0.05000 2.50417 R8 2.54714 -0.00145 0.00000 -0.00436 -0.00436 2.54279 R9 2.05646 -0.00009 0.00000 -0.00028 -0.00028 2.05618 R10 2.78893 -0.00058 0.00000 -0.00175 -0.00175 2.78717 R11 2.05580 -0.00010 0.00000 -0.00030 -0.00030 2.05550 R12 2.53112 0.00005 0.00000 0.00016 0.00016 2.53127 R13 2.04092 0.00001 0.00000 0.00002 0.00002 2.04094 R14 2.04124 0.00003 0.00000 0.00009 0.00009 2.04133 R15 6.02453 0.00002 0.00000 0.00005 0.00005 6.02458 R16 2.04070 -0.00108 0.00000 -0.00325 -0.00325 2.03745 R17 2.04269 -0.00109 0.00000 -0.00329 -0.00329 2.03939 R18 2.65528 0.00000 0.00000 0.00000 0.00000 2.65528 R19 2.65370 0.00000 0.00000 0.00000 0.00000 2.65370 A1 2.10273 -0.00005 0.00000 -0.00016 -0.00016 2.10257 A2 2.13412 -0.00002 0.00000 -0.00007 -0.00007 2.13405 A3 2.04631 0.00008 0.00000 0.00023 0.00023 2.04655 A4 2.10636 -0.00011 0.00000 -0.00032 -0.00032 2.10604 A5 2.13770 0.00013 0.00000 0.00041 0.00041 2.13811 A6 2.03900 -0.00003 0.00000 -0.00008 -0.00008 2.03892 A7 2.00742 0.00101 0.00000 0.00303 0.00303 2.01045 A8 2.13042 -0.00051 0.00000 -0.00153 -0.00153 2.12889 A9 2.14418 -0.00049 0.00000 -0.00149 -0.00149 2.14269 A10 2.13803 0.00004 0.00000 0.00013 0.00013 2.13816 A11 2.10753 -0.00015 0.00000 -0.00045 -0.00045 2.10708 A12 2.03754 0.00011 0.00000 0.00032 0.00033 2.03786 A13 2.10220 -0.00015 0.00000 -0.00044 -0.00045 2.10176 A14 2.04668 0.00011 0.00000 0.00034 0.00035 2.04703 A15 2.13429 0.00003 0.00000 0.00010 0.00010 2.13439 A16 2.00899 -0.00014 0.00000 -0.00041 -0.00041 2.00858 A17 2.14373 -0.00015 0.00000 -0.00045 -0.00045 2.14328 A18 2.12914 0.00029 0.00000 0.00086 0.00086 2.13000 A19 2.15513 0.00000 0.00000 0.00000 0.00000 2.15513 A20 2.15665 0.00004 0.00000 0.00011 0.00011 2.15677 A21 1.97128 -0.00004 0.00000 -0.00011 -0.00011 1.97117 A22 1.62412 -0.00003 0.00000 -0.00009 -0.00009 1.62403 A23 2.15532 -0.00043 0.00000 -0.00129 -0.00129 2.15403 A24 2.15162 -0.00042 0.00000 -0.00127 -0.00127 2.15035 A25 1.97621 0.00085 0.00000 0.00256 0.00256 1.97877 A26 2.42493 0.00000 0.00000 -0.00001 -0.00001 2.42492 A27 2.01882 0.00080 0.00000 0.00240 0.00240 2.02122 D1 0.02722 -0.00020 0.00000 -0.00061 -0.00061 0.02660 D2 -3.13148 -0.00018 0.00000 -0.00053 -0.00053 -3.13201 D3 -3.12074 -0.00012 0.00000 -0.00035 -0.00035 -3.12109 D4 0.00375 -0.00009 0.00000 -0.00027 -0.00027 0.00348 D5 0.17578 -0.00033 0.00000 -0.00098 -0.00098 0.17480 D6 -2.96189 -0.00022 0.00000 -0.00065 -0.00065 -2.96254 D7 -2.95977 -0.00041 0.00000 -0.00123 -0.00123 -2.96099 D8 0.18575 -0.00030 0.00000 -0.00090 -0.00090 0.18485 D9 -0.39456 0.00054 0.00000 0.00163 0.00163 -0.39293 D10 2.69663 0.00061 0.00000 0.00184 0.00184 2.69846 D11 2.76320 0.00051 0.00000 0.00154 0.00154 2.76475 D12 -0.42879 0.00058 0.00000 0.00175 0.00175 -0.42704 D13 0.55702 -0.00070 0.00000 -0.00211 -0.00211 0.55491 D14 -2.53027 -0.00075 0.00000 -0.00227 -0.00227 -2.53254 D15 -2.53372 -0.00077 0.00000 -0.00233 -0.00233 -2.53605 D16 0.66217 -0.00082 0.00000 -0.00248 -0.00248 0.65969 D17 0.04523 -0.00009 0.00000 -0.00028 -0.00028 0.04495 D18 -3.08684 -0.00009 0.00000 -0.00026 -0.00026 -3.08710 D19 3.13244 0.00003 0.00000 0.00008 0.00008 3.13252 D20 0.00038 0.00003 0.00000 0.00009 0.00009 0.00047 D21 -3.13809 0.00015 0.00000 0.00044 0.00044 -3.13765 D22 -0.00062 0.00003 0.00000 0.00009 0.00009 -0.00053 D23 0.01825 0.00009 0.00000 0.00028 0.00028 0.01853 D24 -3.12747 -0.00002 0.00000 -0.00006 -0.00006 -3.12753 D25 -0.38630 0.00062 0.00000 0.00188 0.00188 -0.38442 D26 2.70150 0.00066 0.00000 0.00198 0.00198 2.70348 D27 2.76922 0.00057 0.00000 0.00173 0.00173 2.77095 D28 -0.42617 0.00061 0.00000 0.00184 0.00184 -0.42433 D29 -0.02555 0.00012 0.00000 0.00037 0.00037 -0.02517 D30 3.13368 0.00015 0.00000 0.00046 0.00046 3.13414 D31 -3.10916 0.00008 0.00000 0.00025 0.00025 -3.10891 D32 0.05006 0.00011 0.00000 0.00034 0.00034 0.05040 D33 -2.73987 -0.00070 0.00000 -0.00211 -0.00211 -2.74198 D34 0.38577 -0.00072 0.00000 -0.00218 -0.00218 0.38359 D35 -1.92762 -0.00046 0.00000 -0.00138 -0.00138 -1.92901 D36 2.18903 0.00000 0.00000 0.00001 0.00001 2.18904 Item Value Threshold Converged? Maximum Force 0.016614 0.000450 NO RMS Force 0.001938 0.000300 NO Maximum Displacement 0.051812 0.001800 NO RMS Displacement 0.011354 0.001200 NO Predicted change in Energy=-2.404285D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.441130 -1.047585 0.389292 2 6 0 -2.500083 -1.376486 1.293271 3 6 0 -1.282286 -0.561087 1.440602 4 6 0 -2.066751 0.736340 -0.544786 5 6 0 -3.255550 0.108593 -0.487429 6 1 0 -4.358583 -1.620098 0.271397 7 1 0 -2.599793 -2.233638 1.955214 8 1 0 -1.892207 1.601008 -1.181817 9 1 0 -4.111848 0.430882 -1.075665 10 6 0 -0.923132 0.259013 0.254994 11 6 0 0.344782 0.497874 -0.104980 12 1 0 1.199262 0.134839 0.446842 13 6 0 -0.596412 -0.522506 2.573787 14 1 0 -0.852398 -1.106816 3.442985 15 1 0 0.269658 0.104710 2.719374 16 1 0 0.619990 1.086493 -0.967924 17 16 0 4.115630 1.947598 -1.614022 18 8 0 3.125939 2.390749 -0.720447 19 8 0 4.566050 2.221015 -2.915698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345706 0.000000 3 C 2.450009 1.472960 0.000000 4 C 2.437993 2.833772 2.498093 0.000000 5 C 1.462815 2.438664 2.838934 1.345585 0.000000 6 H 1.087837 2.134852 3.457187 3.386952 2.186520 7 H 2.136979 1.087575 2.190451 3.918533 3.447110 8 H 3.447113 3.919317 3.453077 1.088083 2.137330 9 H 2.186739 3.387658 3.914336 2.134844 1.087722 10 C 2.839992 2.497930 1.485673 1.474908 2.452344 11 C 4.118966 3.682606 2.481446 2.462882 3.641455 12 H 4.789016 4.084813 2.762237 3.465829 4.551801 13 C 3.624934 2.448053 1.325149 3.670434 4.103698 14 H 4.003759 2.721921 2.119471 4.557871 4.764505 15 H 4.530675 3.449519 2.118272 4.063558 4.765574 16 H 4.784247 4.573196 3.483414 2.742304 4.025788 17 S 8.371918 7.954215 6.690420 6.390012 7.680198 18 O 7.495336 7.063940 5.728518 5.452702 6.781293 19 O 9.258598 8.977064 7.805157 7.198579 8.457910 6 7 8 9 10 6 H 0.000000 7 H 2.510978 0.000000 8 H 4.309334 5.004612 0.000000 9 H 2.466166 4.309548 2.511428 0.000000 10 C 3.915821 3.451847 2.191913 3.459495 0.000000 11 C 5.171954 4.513987 2.716726 4.561608 1.339492 12 H 5.830970 4.724159 3.789375 5.532952 2.134661 13 C 4.545287 2.706315 4.504771 5.156136 2.468667 14 H 4.755603 2.556673 5.459149 5.779855 3.468973 15 H 5.512547 3.779625 4.704451 5.805714 2.742212 16 H 5.800667 5.471289 2.573249 4.778255 2.135761 17 S 9.385922 8.678656 6.033327 8.383415 5.633263 18 O 8.549194 7.831228 5.100819 7.506852 4.678756 19 O 10.225497 9.742639 6.715642 9.049653 6.635801 11 12 13 14 15 11 C 0.000000 12 H 1.080018 0.000000 13 C 3.017087 2.860147 0.000000 14 H 4.073859 3.837692 1.078170 0.000000 15 H 2.852577 2.455498 1.079201 1.802892 0.000000 16 H 1.080224 1.800768 4.075810 5.141463 3.831813 17 S 4.312563 4.004805 6.770709 7.719071 6.079971 18 O 3.420031 3.188069 5.761505 6.737529 5.021621 19 O 5.356161 5.195582 8.019499 8.992601 7.395388 16 17 18 19 16 H 0.000000 17 S 3.657656 0.000000 18 O 2.835862 1.405114 0.000000 19 O 4.544486 1.404278 2.630942 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 -4.125708 0.759266 -0.422289 2 6 0 -3.744488 -0.522624 -0.571802 3 6 0 -2.447199 -0.986298 -0.050594 4 6 0 -1.967052 1.399662 0.512540 5 6 0 -3.242508 1.724224 0.232418 6 1 0 -5.085541 1.125325 -0.780212 7 1 0 -4.370654 -1.265326 -1.060811 8 1 0 -1.282077 2.089273 1.001591 9 1 0 -3.662484 2.696584 0.479956 10 6 0 -1.428037 0.076765 0.145444 11 6 0 -0.119618 -0.126127 -0.057320 12 1 0 0.296701 -1.077159 -0.355071 13 6 0 -2.233504 -2.253282 0.273607 14 1 0 -2.968223 -3.031547 0.143444 15 1 0 -1.307966 -2.605588 0.702481 16 1 0 0.631118 0.639242 0.074928 17 16 0 4.191356 -0.163227 -0.168371 18 8 0 3.184887 -0.364367 0.791269 19 8 0 5.132128 0.815782 -0.526819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3157889 0.2596326 0.2401261 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 300.5646524971 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001221 0.000048 -0.000079 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115233485940E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001121798 -0.000553483 -0.001106068 2 6 -0.001717535 -0.001709177 -0.000093250 3 6 -0.008711530 -0.000214795 -0.014640374 4 6 0.001124389 0.000776239 -0.000567061 5 6 -0.001596713 0.000004676 0.000072828 6 1 -0.000275631 0.000117127 0.000143974 7 1 -0.000463028 0.000134988 0.000590767 8 1 0.000188486 -0.000209190 -0.000490780 9 1 -0.000050212 -0.000161473 -0.000276516 10 6 0.000302211 0.000638991 -0.002686614 11 6 0.000093810 0.001330231 0.000604855 12 1 -0.000014418 -0.000076446 -0.000034499 13 6 0.010571895 -0.000434678 0.015877661 14 1 0.000289855 -0.000411685 0.001579876 15 1 0.001248266 0.000522065 0.000991685 16 1 0.000033290 0.000460373 0.000317431 17 16 0.000220822 0.000248020 0.000110439 18 8 -0.000122560 -0.000464043 -0.000397206 19 8 0.000000400 0.000002259 0.000002854 ------------------------------------------------------------------- Cartesian Forces: Max 0.015877661 RMS 0.003466929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022035119 RMS 0.002554636 Search for a local minimum. Step number 61 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 61 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01143658 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00001470 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54302 0.00181 0.00000 0.00410 0.00410 2.54712 R2 2.76432 0.00072 0.00000 0.00162 0.00162 2.76594 R3 2.05571 0.00016 0.00000 0.00035 0.00035 2.05607 R4 2.78349 0.00370 0.00000 0.00839 0.00840 2.79189 R5 2.05522 0.00030 0.00000 0.00067 0.00067 2.05589 R6 2.80751 0.00346 0.00000 0.00784 0.00785 2.81536 R7 2.50417 0.02204 0.00000 0.05000 0.05000 2.55417 R8 2.54279 0.00195 0.00000 0.00442 0.00442 2.54720 R9 2.05618 0.00015 0.00000 0.00034 0.00034 2.05652 R10 2.78717 0.00080 0.00000 0.00181 0.00181 2.78898 R11 2.05550 0.00014 0.00000 0.00032 0.00032 2.05582 R12 2.53127 0.00031 0.00000 0.00069 0.00069 2.53197 R13 2.04094 0.00000 0.00000 0.00000 0.00000 2.04094 R14 2.04133 0.00001 0.00000 0.00001 0.00001 2.04134 R15 6.02458 0.00001 0.00000 0.00003 0.00003 6.02461 R16 2.03745 0.00143 0.00000 0.00324 0.00324 2.04069 R17 2.03939 0.00144 0.00000 0.00327 0.00327 2.04266 R18 2.65528 0.00000 0.00000 0.00001 0.00001 2.65529 R19 2.65370 0.00000 0.00000 0.00000 0.00000 2.65370 A1 2.10257 0.00011 0.00000 0.00024 0.00024 2.10281 A2 2.13405 0.00000 0.00000 -0.00001 -0.00001 2.13404 A3 2.04655 -0.00010 0.00000 -0.00023 -0.00023 2.04631 A4 2.10604 0.00029 0.00000 0.00067 0.00067 2.10671 A5 2.13811 -0.00028 0.00000 -0.00064 -0.00064 2.13747 A6 2.03892 -0.00002 0.00000 -0.00003 -0.00003 2.03889 A7 2.01045 -0.00109 0.00000 -0.00248 -0.00248 2.00797 A8 2.12889 0.00049 0.00000 0.00111 0.00111 2.13000 A9 2.14269 0.00060 0.00000 0.00137 0.00137 2.14406 A10 2.13816 -0.00015 0.00000 -0.00035 -0.00035 2.13781 A11 2.10708 0.00034 0.00000 0.00077 0.00077 2.10785 A12 2.03786 -0.00019 0.00000 -0.00042 -0.00042 2.03744 A13 2.10176 0.00023 0.00000 0.00052 0.00052 2.10227 A14 2.04703 -0.00015 0.00000 -0.00035 -0.00035 2.04668 A15 2.13439 -0.00008 0.00000 -0.00017 -0.00017 2.13422 A16 2.00858 0.00039 0.00000 0.00088 0.00088 2.00947 A17 2.14328 0.00017 0.00000 0.00038 0.00038 2.14367 A18 2.13000 -0.00055 0.00000 -0.00125 -0.00125 2.12875 A19 2.15513 0.00009 0.00000 0.00020 0.00020 2.15533 A20 2.15677 -0.00001 0.00000 -0.00002 -0.00002 2.15675 A21 1.97117 -0.00008 0.00000 -0.00019 -0.00019 1.97098 A22 1.62403 -0.00004 0.00000 -0.00010 -0.00010 1.62393 A23 2.15403 0.00056 0.00000 0.00126 0.00126 2.15530 A24 2.15035 0.00060 0.00000 0.00136 0.00136 2.15171 A25 1.97877 -0.00116 0.00000 -0.00263 -0.00263 1.97615 A26 2.42492 0.00000 0.00000 -0.00001 -0.00001 2.42491 A27 2.02122 0.00079 0.00000 0.00180 0.00180 2.02302 D1 0.02660 0.00013 0.00000 0.00030 0.00030 0.02690 D2 -3.13201 0.00001 0.00000 0.00002 0.00002 -3.13199 D3 -3.12109 0.00013 0.00000 0.00029 0.00029 -3.12080 D4 0.00348 0.00001 0.00000 0.00002 0.00002 0.00349 D5 0.17480 -0.00014 0.00000 -0.00031 -0.00031 0.17448 D6 -2.96254 -0.00026 0.00000 -0.00058 -0.00058 -2.96312 D7 -2.96099 -0.00013 0.00000 -0.00031 -0.00031 -2.96130 D8 0.18485 -0.00025 0.00000 -0.00057 -0.00057 0.18428 D9 -0.39293 0.00054 0.00000 0.00122 0.00122 -0.39172 D10 2.69846 0.00051 0.00000 0.00116 0.00116 2.69963 D11 2.76475 0.00065 0.00000 0.00148 0.00148 2.76623 D12 -0.42704 0.00063 0.00000 0.00143 0.00143 -0.42561 D13 0.55491 -0.00076 0.00000 -0.00172 -0.00172 0.55319 D14 -2.53254 -0.00086 0.00000 -0.00196 -0.00196 -2.53450 D15 -2.53605 -0.00073 0.00000 -0.00166 -0.00166 -2.53771 D16 0.65969 -0.00084 0.00000 -0.00190 -0.00190 0.65779 D17 0.04495 0.00000 0.00000 0.00001 0.00001 0.04496 D18 -3.08710 0.00001 0.00000 0.00003 0.00003 -3.08707 D19 3.13252 -0.00007 0.00000 -0.00016 -0.00016 3.13236 D20 0.00047 -0.00006 0.00000 -0.00014 -0.00014 0.00033 D21 -3.13765 -0.00016 0.00000 -0.00036 -0.00036 -3.13801 D22 -0.00053 -0.00004 0.00000 -0.00008 -0.00008 -0.00061 D23 0.01853 -0.00007 0.00000 -0.00016 -0.00015 0.01838 D24 -3.12753 0.00006 0.00000 0.00013 0.00012 -3.12741 D25 -0.38442 0.00025 0.00000 0.00056 0.00056 -0.38386 D26 2.70348 0.00038 0.00000 0.00085 0.00086 2.70434 D27 2.77095 0.00033 0.00000 0.00075 0.00075 2.77170 D28 -0.42433 0.00046 0.00000 0.00105 0.00105 -0.42328 D29 -0.02517 0.00021 0.00000 0.00047 0.00047 -0.02470 D30 3.13414 0.00022 0.00000 0.00051 0.00051 3.13464 D31 -3.10891 0.00006 0.00000 0.00014 0.00014 -3.10877 D32 0.05040 0.00008 0.00000 0.00018 0.00018 0.05058 D33 -2.74198 -0.00070 0.00000 -0.00160 -0.00160 -2.74357 D34 0.38359 -0.00072 0.00000 -0.00163 -0.00163 0.38196 D35 -1.92901 -0.00045 0.00000 -0.00103 -0.00103 -1.93004 D36 2.18904 0.00000 0.00000 0.00001 0.00001 2.18905 Item Value Threshold Converged? Maximum Force 0.022035 0.000450 NO RMS Force 0.002555 0.000300 NO Maximum Displacement 0.049488 0.001800 NO RMS Displacement 0.011440 0.001200 NO Predicted change in Energy=-2.268632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.447165 -1.047441 0.382713 2 6 0 -2.506735 -1.378458 1.289793 3 6 0 -1.284079 -0.562962 1.440779 4 6 0 -2.066887 0.736922 -0.549967 5 6 0 -3.258382 0.109127 -0.494242 6 1 0 -4.365473 -1.618582 0.263124 7 1 0 -2.609631 -2.235943 1.951399 8 1 0 -1.890834 1.601231 -1.187380 9 1 0 -4.113438 0.432065 -1.084241 10 6 0 -0.923602 0.259417 0.251945 11 6 0 0.344596 0.499445 -0.107615 12 1 0 1.199304 0.137069 0.444290 13 6 0 -0.585295 -0.525687 2.597133 14 1 0 -0.842071 -1.110867 3.467640 15 1 0 0.283053 0.100689 2.745562 16 1 0 0.619624 1.088509 -0.970321 17 16 0 4.116192 1.950351 -1.618939 18 8 0 3.125125 2.392085 -0.726179 19 8 0 4.566836 2.223930 -2.920501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347877 0.000000 3 C 2.456249 1.477402 0.000000 4 C 2.441108 2.837783 2.503109 0.000000 5 C 1.463673 2.441447 2.844975 1.347921 0.000000 6 H 1.088023 2.136964 3.463552 3.390134 2.187289 7 H 2.138873 1.087930 2.194695 3.922924 3.449840 8 H 3.450046 3.923553 3.458193 1.088265 2.139393 9 H 2.187422 3.390505 3.920596 2.136997 1.087892 10 C 2.844881 2.503213 1.489824 1.475864 2.455724 11 C 4.124406 3.689086 2.485722 2.463193 3.644623 12 H 4.795470 4.092240 2.765904 3.466465 4.555502 13 C 3.655978 2.475538 1.351608 3.700478 4.135817 14 H 4.038231 2.754220 2.145632 4.588645 4.798276 15 H 4.562431 3.477076 2.144480 4.097257 4.799809 16 H 4.788712 4.579101 3.487814 2.741834 4.027999 17 S 8.378408 7.962716 6.696382 6.391054 7.683709 18 O 7.500332 7.070996 5.733157 5.452303 6.783426 19 O 9.264842 8.985498 7.811577 7.199785 8.461274 6 7 8 9 10 6 H 0.000000 7 H 2.512845 0.000000 8 H 4.312191 5.009242 0.000000 9 H 2.466590 4.312171 2.513474 0.000000 10 C 3.920903 3.457985 2.192638 3.462695 0.000000 11 C 5.177667 4.522095 2.716058 4.564253 1.339859 12 H 5.837969 4.733979 3.788809 5.536123 2.135110 13 C 4.575125 2.727615 4.533294 5.188217 2.496146 14 H 4.789683 2.586320 5.488587 5.813958 3.496429 15 H 5.543211 3.802389 4.737662 5.840062 2.774767 16 H 5.805250 5.478734 2.571459 4.779726 2.136089 17 S 9.392448 8.689595 6.032619 8.385577 5.635511 18 O 8.554135 7.840631 5.098824 7.507775 4.679443 19 O 10.231642 9.753336 6.715129 9.051507 6.638421 11 12 13 14 15 11 C 0.000000 12 H 1.080020 0.000000 13 C 3.038298 2.873808 0.000000 14 H 4.096795 3.855542 1.079885 0.000000 15 H 2.881564 2.477235 1.080928 1.804208 0.000000 16 H 1.080231 1.800664 4.096851 5.164233 3.859644 17 S 4.314413 4.006636 6.783067 7.734902 6.096152 18 O 3.419949 3.188084 5.772782 6.752587 5.037941 19 O 5.358496 5.197795 8.034247 9.010299 7.413718 16 17 18 19 16 H 0.000000 17 S 3.659161 0.000000 18 O 2.834863 1.405120 0.000000 19 O 4.546741 1.404275 2.630942 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 -4.128853 0.768807 -0.421100 2 6 0 -3.750741 -0.515915 -0.573725 3 6 0 -2.450658 -0.986603 -0.053192 4 6 0 -1.964923 1.402458 0.514262 5 6 0 -3.242027 1.730863 0.234893 6 1 0 -5.088197 1.138276 -0.777397 7 1 0 -4.380152 -1.255682 -1.063805 8 1 0 -1.278183 2.090294 1.003741 9 1 0 -3.659506 2.704084 0.484013 10 6 0 -1.427790 0.078262 0.145251 11 6 0 -0.118990 -0.125136 -0.056973 12 1 0 0.297167 -1.075821 -0.356062 13 6 0 -2.234973 -2.280289 0.273459 14 1 0 -2.971595 -3.058882 0.141803 15 1 0 -1.308884 -2.637608 0.701347 16 1 0 0.632111 0.639555 0.077172 17 16 0 4.193813 -0.162473 -0.168770 18 8 0 3.185966 -0.363971 0.789357 19 8 0 5.135279 0.816555 -0.525326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2914344 0.2593147 0.2395883 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 300.0989695193 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000924 -0.000038 0.000106 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116641547231E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001333562 -0.000170652 0.000119160 2 6 0.001189825 0.001596971 -0.000002007 3 6 0.006084156 0.000585226 0.010881598 4 6 -0.000825750 -0.001096275 0.000310789 5 6 0.000924536 0.000531717 0.000638578 6 1 -0.000008889 0.000182613 0.000225985 7 1 -0.000250309 0.000602015 0.000398733 8 1 0.000101706 -0.000409488 -0.000352537 9 1 0.000184844 -0.000174733 -0.000171906 10 6 -0.000487414 -0.001393065 0.001356738 11 6 -0.000465128 0.001064019 0.001125300 12 1 -0.000095599 -0.000070213 0.000037359 13 6 -0.006626943 -0.001381041 -0.012681112 14 1 -0.000248339 0.000361193 -0.001163747 15 1 -0.000912639 -0.000439141 -0.000741377 16 1 0.000007115 0.000425923 0.000303298 17 16 0.000217101 0.000248161 0.000118125 18 8 -0.000122285 -0.000466093 -0.000403359 19 8 0.000000452 0.000002861 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.012681112 RMS 0.002593322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016545712 RMS 0.001934062 Search for a local minimum. Step number 62 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 62 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 ITU= 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01139469 RMS(Int)= 0.00001065 Iteration 2 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54712 -0.00139 0.00000 -0.00421 -0.00421 2.54291 R2 2.76594 -0.00059 0.00000 -0.00179 -0.00180 2.76415 R3 2.05607 -0.00011 0.00000 -0.00034 -0.00034 2.05572 R4 2.79189 -0.00282 0.00000 -0.00853 -0.00853 2.78336 R5 2.05589 -0.00021 0.00000 -0.00063 -0.00063 2.05526 R6 2.81536 -0.00267 0.00000 -0.00806 -0.00806 2.80730 R7 2.55417 -0.01655 0.00000 -0.05000 -0.05000 2.50417 R8 2.54720 -0.00149 0.00000 -0.00451 -0.00452 2.54269 R9 2.05652 -0.00010 0.00000 -0.00031 -0.00031 2.05621 R10 2.78898 -0.00068 0.00000 -0.00206 -0.00206 2.78692 R11 2.05582 -0.00010 0.00000 -0.00031 -0.00031 2.05550 R12 2.53197 -0.00053 0.00000 -0.00162 -0.00162 2.53035 R13 2.04094 -0.00003 0.00000 -0.00009 -0.00009 2.04085 R14 2.04134 -0.00001 0.00000 -0.00002 -0.00002 2.04132 R15 6.02461 0.00001 0.00000 0.00003 0.00003 6.02464 R16 2.04069 -0.00107 0.00000 -0.00325 -0.00325 2.03744 R17 2.04266 -0.00109 0.00000 -0.00329 -0.00329 2.03937 R18 2.65529 0.00000 0.00000 0.00000 0.00000 2.65529 R19 2.65370 0.00000 0.00000 0.00000 0.00000 2.65370 A1 2.10281 -0.00006 0.00000 -0.00018 -0.00018 2.10264 A2 2.13404 -0.00002 0.00000 -0.00007 -0.00007 2.13398 A3 2.04631 0.00008 0.00000 0.00025 0.00025 2.04656 A4 2.10671 -0.00012 0.00000 -0.00035 -0.00035 2.10636 A5 2.13747 0.00014 0.00000 0.00042 0.00042 2.13789 A6 2.03889 -0.00002 0.00000 -0.00007 -0.00007 2.03882 A7 2.00797 0.00099 0.00000 0.00300 0.00300 2.01097 A8 2.13000 -0.00049 0.00000 -0.00149 -0.00149 2.12851 A9 2.14406 -0.00050 0.00000 -0.00150 -0.00150 2.14256 A10 2.13781 0.00005 0.00000 0.00015 0.00015 2.13796 A11 2.10785 -0.00016 0.00000 -0.00048 -0.00048 2.10737 A12 2.03744 0.00011 0.00000 0.00033 0.00033 2.03777 A13 2.10227 -0.00015 0.00000 -0.00045 -0.00046 2.10182 A14 2.04668 0.00012 0.00000 0.00035 0.00035 2.04704 A15 2.13422 0.00003 0.00000 0.00010 0.00010 2.13432 A16 2.00947 -0.00011 0.00000 -0.00032 -0.00032 2.00915 A17 2.14367 -0.00017 0.00000 -0.00050 -0.00050 2.14317 A18 2.12875 0.00027 0.00000 0.00083 0.00083 2.12957 A19 2.15533 -0.00002 0.00000 -0.00005 -0.00005 2.15528 A20 2.15675 0.00002 0.00000 0.00007 0.00007 2.15682 A21 1.97098 -0.00001 0.00000 -0.00002 -0.00002 1.97097 A22 1.62393 -0.00006 0.00000 -0.00017 -0.00017 1.62376 A23 2.15530 -0.00043 0.00000 -0.00129 -0.00129 2.15401 A24 2.15171 -0.00042 0.00000 -0.00128 -0.00128 2.15043 A25 1.97615 0.00085 0.00000 0.00256 0.00256 1.97871 A26 2.42491 0.00000 0.00000 -0.00001 -0.00001 2.42490 A27 2.02302 0.00079 0.00000 0.00239 0.00239 2.02541 D1 0.02690 -0.00020 0.00000 -0.00060 -0.00060 0.02630 D2 -3.13199 -0.00017 0.00000 -0.00050 -0.00050 -3.13249 D3 -3.12080 -0.00012 0.00000 -0.00035 -0.00035 -3.12115 D4 0.00349 -0.00009 0.00000 -0.00026 -0.00026 0.00324 D5 0.17448 -0.00032 0.00000 -0.00097 -0.00097 0.17351 D6 -2.96312 -0.00022 0.00000 -0.00066 -0.00066 -2.96379 D7 -2.96130 -0.00040 0.00000 -0.00120 -0.00120 -2.96250 D8 0.18428 -0.00030 0.00000 -0.00089 -0.00089 0.18339 D9 -0.39172 0.00053 0.00000 0.00161 0.00161 -0.39011 D10 2.69963 0.00061 0.00000 0.00183 0.00183 2.70146 D11 2.76623 0.00050 0.00000 0.00151 0.00152 2.76774 D12 -0.42561 0.00058 0.00000 0.00174 0.00174 -0.42387 D13 0.55319 -0.00069 0.00000 -0.00207 -0.00207 0.55112 D14 -2.53450 -0.00074 0.00000 -0.00223 -0.00223 -2.53673 D15 -2.53771 -0.00076 0.00000 -0.00230 -0.00230 -2.54000 D16 0.65779 -0.00081 0.00000 -0.00245 -0.00246 0.65534 D17 0.04496 -0.00009 0.00000 -0.00028 -0.00028 0.04468 D18 -3.08707 -0.00009 0.00000 -0.00026 -0.00026 -3.08733 D19 3.13236 0.00003 0.00000 0.00010 0.00009 3.13246 D20 0.00033 0.00004 0.00000 0.00011 0.00011 0.00045 D21 -3.13801 0.00014 0.00000 0.00041 0.00041 -3.13760 D22 -0.00061 0.00003 0.00000 0.00009 0.00009 -0.00052 D23 0.01838 0.00009 0.00000 0.00026 0.00026 0.01864 D24 -3.12741 -0.00002 0.00000 -0.00007 -0.00007 -3.12747 D25 -0.38386 0.00061 0.00000 0.00185 0.00185 -0.38201 D26 2.70434 0.00065 0.00000 0.00196 0.00196 2.70630 D27 2.77170 0.00057 0.00000 0.00171 0.00171 2.77341 D28 -0.42328 0.00060 0.00000 0.00182 0.00182 -0.42147 D29 -0.02470 0.00012 0.00000 0.00035 0.00035 -0.02435 D30 3.13464 0.00014 0.00000 0.00042 0.00042 3.13506 D31 -3.10877 0.00007 0.00000 0.00023 0.00023 -3.10854 D32 0.05058 0.00010 0.00000 0.00029 0.00029 0.05087 D33 -2.74357 -0.00070 0.00000 -0.00213 -0.00213 -2.74570 D34 0.38196 -0.00072 0.00000 -0.00218 -0.00218 0.37978 D35 -1.93004 -0.00046 0.00000 -0.00138 -0.00138 -1.93142 D36 2.18905 0.00000 0.00000 0.00001 0.00001 2.18907 Item Value Threshold Converged? Maximum Force 0.016546 0.000450 NO RMS Force 0.001934 0.000300 NO Maximum Displacement 0.052115 0.001800 NO RMS Displacement 0.011392 0.001200 NO Predicted change in Energy=-2.370097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.442484 -1.046719 0.390233 2 6 0 -2.501868 -1.375214 1.294722 3 6 0 -1.282750 -0.561665 1.440638 4 6 0 -2.066471 0.734676 -0.546051 5 6 0 -3.255542 0.107574 -0.488528 6 1 0 -4.360755 -1.618185 0.273591 7 1 0 -2.603068 -2.230876 1.958400 8 1 0 -1.891194 1.598039 -1.184680 9 1 0 -4.111143 0.429144 -1.078177 10 6 0 -0.923601 0.258729 0.255373 11 6 0 0.343920 0.499533 -0.102863 12 1 0 1.198344 0.137510 0.449616 13 6 0 -0.595354 -0.525102 2.572967 14 1 0 -0.851264 -1.109595 3.442058 15 1 0 0.271980 0.100475 2.717984 16 1 0 0.619330 1.089093 -0.965092 17 16 0 4.118121 1.949841 -1.615054 18 8 0 3.124987 2.390242 -0.723936 19 8 0 4.569949 2.223400 -2.916210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345649 0.000000 3 C 2.450119 1.472889 0.000000 4 C 2.437910 2.833664 2.498330 0.000000 5 C 1.462723 2.438579 2.839273 1.345532 0.000000 6 H 1.087842 2.134761 3.457217 3.386962 2.186450 7 H 2.136819 1.087597 2.190338 3.918508 3.446959 8 H 3.446969 3.919259 3.453523 1.088101 2.137185 9 H 2.186665 3.387643 3.914836 2.134758 1.087725 10 C 2.840273 2.498188 1.485559 1.474773 2.452384 11 C 4.119575 3.683263 2.480845 2.462050 3.641222 12 H 4.789908 4.085842 2.761666 3.465109 4.551716 13 C 3.625268 2.447733 1.325149 3.671444 4.104830 14 H 4.004000 2.721415 2.119455 4.558846 4.765665 15 H 4.531195 3.449284 2.118307 4.065032 4.767094 16 H 4.785074 4.573997 3.482879 2.741301 4.025559 17 S 8.376354 7.959086 6.694350 6.392853 7.683354 18 O 7.495716 7.065065 5.729510 5.451952 6.780645 19 O 9.264196 8.982904 7.809789 7.202501 8.462191 6 7 8 9 10 6 H 0.000000 7 H 2.510664 0.000000 8 H 4.309220 5.004628 0.000000 9 H 2.465997 4.309385 2.511141 0.000000 10 C 3.916269 3.452396 2.191744 3.459454 0.000000 11 C 5.173047 4.515382 2.715286 4.561116 1.339004 12 H 5.832413 4.726142 3.788049 5.532618 2.134263 13 C 4.545351 2.705231 4.506311 5.157734 2.468477 14 H 4.755457 2.554864 5.460718 5.781614 3.468790 15 H 5.512811 3.778633 4.706677 5.807808 2.742063 16 H 5.802150 5.472920 2.570987 4.777624 2.135340 17 S 9.390907 8.684604 6.034970 8.385794 5.637138 18 O 8.549789 7.833280 5.099211 7.505529 4.679045 19 O 10.231818 9.749594 6.718307 9.053125 6.640630 11 12 13 14 15 11 C 0.000000 12 H 1.079970 0.000000 13 C 3.015324 2.857451 0.000000 14 H 4.072374 3.835476 1.078166 0.000000 15 H 2.849842 2.450513 1.079186 1.802840 0.000000 16 H 1.080218 1.800602 4.074180 5.140024 3.829238 17 S 4.316794 4.009053 6.773604 7.722003 6.081790 18 O 3.419773 3.188100 5.762789 6.739061 5.022897 19 O 5.361526 5.200716 8.022823 8.995887 7.397533 16 17 18 19 16 H 0.000000 17 S 3.661267 0.000000 18 O 2.833631 1.405119 0.000000 19 O 4.549825 1.404276 2.630935 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 -4.127523 0.759268 -0.421028 2 6 0 -3.746848 -0.522871 -0.569267 3 6 0 -2.448601 -0.986283 -0.050416 4 6 0 -1.967467 1.400405 0.509835 5 6 0 -3.242972 1.725104 0.230348 6 1 0 -5.088112 1.124816 -0.777461 7 1 0 -4.374479 -1.266177 -1.055520 8 1 0 -1.281668 2.090887 0.996538 9 1 0 -3.661995 2.698336 0.476082 10 6 0 -1.429335 0.076562 0.145404 11 6 0 -0.121191 -0.127366 -0.054856 12 1 0 0.295099 -1.078862 -0.350984 13 6 0 -2.234125 -2.253606 0.271937 14 1 0 -2.968897 -3.031853 0.142000 15 1 0 -1.307892 -2.606300 0.698954 16 1 0 0.629899 0.637538 0.078025 17 16 0 4.193976 -0.163633 -0.167646 18 8 0 3.184440 -0.361249 0.789507 19 8 0 5.135909 0.814057 -0.526638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3175615 0.2594000 0.2399007 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 300.5489544264 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001203 0.000047 -0.000075 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115555164757E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001184516 -0.000551995 -0.001131752 2 6 -0.001697669 -0.001749505 -0.000040663 3 6 -0.008796022 -0.000224589 -0.014588433 4 6 0.001073126 0.000846211 -0.000608269 5 6 -0.001657763 -0.000003421 0.000051461 6 1 -0.000279299 0.000113327 0.000138506 7 1 -0.000454864 0.000121626 0.000583171 8 1 0.000185547 -0.000198211 -0.000493730 9 1 -0.000056527 -0.000161549 -0.000278324 10 6 -0.000233617 0.000531483 -0.002531904 11 6 0.000731125 0.001453819 0.000412889 12 1 0.000044255 -0.000079917 -0.000018900 13 6 0.010614939 -0.000455604 0.015934710 14 1 0.000295156 -0.000418061 0.001583074 15 1 0.001252057 0.000524263 0.000997017 16 1 0.000073128 0.000469056 0.000274330 17 16 0.000218089 0.000246601 0.000110776 18 8 -0.000127646 -0.000465946 -0.000396528 19 8 0.000000502 0.000002413 0.000002570 ------------------------------------------------------------------- Cartesian Forces: Max 0.015934710 RMS 0.003474345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022119997 RMS 0.002571130 Search for a local minimum. Step number 63 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 63 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 ITU= 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01154701 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54291 0.00189 0.00000 0.00428 0.00428 2.54719 R2 2.76415 0.00075 0.00000 0.00169 0.00169 2.76583 R3 2.05572 0.00016 0.00000 0.00036 0.00036 2.05609 R4 2.78336 0.00375 0.00000 0.00847 0.00847 2.79183 R5 2.05526 0.00030 0.00000 0.00068 0.00068 2.05594 R6 2.80730 0.00360 0.00000 0.00813 0.00814 2.81544 R7 2.50417 0.02212 0.00000 0.05000 0.05000 2.55417 R8 2.54269 0.00202 0.00000 0.00457 0.00457 2.54726 R9 2.05621 0.00016 0.00000 0.00037 0.00037 2.05658 R10 2.78692 0.00093 0.00000 0.00211 0.00211 2.78903 R11 2.05550 0.00015 0.00000 0.00033 0.00033 2.05584 R12 2.53035 0.00108 0.00000 0.00244 0.00244 2.53279 R13 2.04085 0.00005 0.00000 0.00012 0.00012 2.04096 R14 2.04132 0.00006 0.00000 0.00013 0.00013 2.04144 R15 6.02464 0.00001 0.00000 0.00001 0.00001 6.02465 R16 2.03744 0.00143 0.00000 0.00324 0.00324 2.04068 R17 2.03937 0.00144 0.00000 0.00326 0.00326 2.04263 R18 2.65529 0.00000 0.00000 0.00001 0.00001 2.65530 R19 2.65370 0.00000 0.00000 0.00000 0.00000 2.65369 A1 2.10264 0.00011 0.00000 0.00026 0.00026 2.10289 A2 2.13398 -0.00001 0.00000 -0.00001 -0.00001 2.13396 A3 2.04656 -0.00011 0.00000 -0.00025 -0.00025 2.04631 A4 2.10636 0.00030 0.00000 0.00069 0.00069 2.10704 A5 2.13789 -0.00029 0.00000 -0.00064 -0.00065 2.13724 A6 2.03882 -0.00002 0.00000 -0.00005 -0.00005 2.03877 A7 2.01097 -0.00109 0.00000 -0.00247 -0.00247 2.00850 A8 2.12851 0.00048 0.00000 0.00108 0.00108 2.12959 A9 2.14256 0.00061 0.00000 0.00139 0.00139 2.14395 A10 2.13796 -0.00016 0.00000 -0.00037 -0.00037 2.13760 A11 2.10737 0.00035 0.00000 0.00079 0.00079 2.10816 A12 2.03777 -0.00019 0.00000 -0.00042 -0.00042 2.03734 A13 2.10182 0.00023 0.00000 0.00053 0.00052 2.10234 A14 2.04704 -0.00016 0.00000 -0.00035 -0.00035 2.04668 A15 2.13432 -0.00008 0.00000 -0.00017 -0.00017 2.13415 A16 2.00915 0.00035 0.00000 0.00078 0.00078 2.00993 A17 2.14317 0.00019 0.00000 0.00044 0.00044 2.14361 A18 2.12957 -0.00053 0.00000 -0.00121 -0.00121 2.12837 A19 2.15528 0.00011 0.00000 0.00025 0.00025 2.15553 A20 2.15682 0.00001 0.00000 0.00003 0.00003 2.15684 A21 1.97097 -0.00012 0.00000 -0.00028 -0.00028 1.97069 A22 1.62376 -0.00007 0.00000 -0.00016 -0.00016 1.62360 A23 2.15401 0.00056 0.00000 0.00126 0.00126 2.15527 A24 2.15043 0.00060 0.00000 0.00137 0.00137 2.15180 A25 1.97871 -0.00116 0.00000 -0.00263 -0.00263 1.97608 A26 2.42490 0.00000 0.00000 -0.00001 -0.00001 2.42489 A27 2.02541 0.00079 0.00000 0.00178 0.00178 2.02719 D1 0.02630 0.00013 0.00000 0.00030 0.00029 0.02660 D2 -3.13249 0.00001 0.00000 0.00002 0.00002 -3.13247 D3 -3.12115 0.00013 0.00000 0.00029 0.00029 -3.12086 D4 0.00324 0.00001 0.00000 0.00002 0.00002 0.00325 D5 0.17351 -0.00013 0.00000 -0.00029 -0.00029 0.17322 D6 -2.96379 -0.00025 0.00000 -0.00056 -0.00056 -2.96435 D7 -2.96250 -0.00013 0.00000 -0.00029 -0.00029 -2.96279 D8 0.18339 -0.00025 0.00000 -0.00056 -0.00056 0.18283 D9 -0.39011 0.00052 0.00000 0.00116 0.00116 -0.38894 D10 2.70146 0.00050 0.00000 0.00113 0.00113 2.70259 D11 2.76774 0.00063 0.00000 0.00143 0.00143 2.76917 D12 -0.42387 0.00062 0.00000 0.00140 0.00140 -0.42248 D13 0.55112 -0.00074 0.00000 -0.00168 -0.00168 0.54944 D14 -2.53673 -0.00085 0.00000 -0.00191 -0.00191 -2.53864 D15 -2.54000 -0.00072 0.00000 -0.00163 -0.00163 -2.54164 D16 0.65534 -0.00083 0.00000 -0.00187 -0.00187 0.65347 D17 0.04468 0.00000 0.00000 0.00001 0.00001 0.04469 D18 -3.08733 0.00001 0.00000 0.00003 0.00003 -3.08730 D19 3.13246 -0.00006 0.00000 -0.00014 -0.00014 3.13232 D20 0.00045 -0.00005 0.00000 -0.00012 -0.00012 0.00033 D21 -3.13760 -0.00016 0.00000 -0.00036 -0.00036 -3.13796 D22 -0.00052 -0.00003 0.00000 -0.00008 -0.00008 -0.00060 D23 0.01864 -0.00006 0.00000 -0.00014 -0.00014 0.01849 D24 -3.12747 0.00006 0.00000 0.00014 0.00014 -3.12733 D25 -0.38201 0.00024 0.00000 0.00054 0.00054 -0.38147 D26 2.70630 0.00037 0.00000 0.00083 0.00083 2.70712 D27 2.77341 0.00033 0.00000 0.00074 0.00074 2.77415 D28 -0.42147 0.00046 0.00000 0.00103 0.00103 -0.42044 D29 -0.02435 0.00020 0.00000 0.00045 0.00045 -0.02390 D30 3.13506 0.00021 0.00000 0.00047 0.00047 3.13553 D31 -3.10854 0.00006 0.00000 0.00013 0.00013 -3.10841 D32 0.05087 0.00007 0.00000 0.00015 0.00015 0.05102 D33 -2.74570 -0.00071 0.00000 -0.00160 -0.00160 -2.74730 D34 0.37978 -0.00071 0.00000 -0.00162 -0.00162 0.37816 D35 -1.93142 -0.00045 0.00000 -0.00102 -0.00102 -1.93244 D36 2.18907 0.00001 0.00000 0.00001 0.00001 2.18908 Item Value Threshold Converged? Maximum Force 0.022120 0.000450 NO RMS Force 0.002571 0.000300 NO Maximum Displacement 0.050116 0.001800 NO RMS Displacement 0.011550 0.001200 NO Predicted change in Energy=-2.233722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.448836 -1.046686 0.383696 2 6 0 -2.508791 -1.377314 1.291368 3 6 0 -1.284792 -0.563640 1.441014 4 6 0 -2.066888 0.735264 -0.551183 5 6 0 -3.258712 0.108042 -0.495297 6 1 0 -4.367952 -1.616804 0.265323 7 1 0 -2.613183 -2.233330 1.954688 8 1 0 -1.890142 1.598291 -1.190192 9 1 0 -4.113084 0.430243 -1.086707 10 6 0 -0.924196 0.259118 0.252429 11 6 0 0.344485 0.501256 -0.105631 12 1 0 1.199212 0.139908 0.446943 13 6 0 -0.584556 -0.528452 2.596555 14 1 0 -0.841332 -1.113837 3.466918 15 1 0 0.285042 0.096275 2.744504 16 1 0 0.619780 1.091266 -0.967672 17 16 0 4.119203 1.952882 -1.620347 18 8 0 3.124748 2.391837 -0.729980 19 8 0 4.571130 2.226578 -2.921438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347913 0.000000 3 C 2.456489 1.477373 0.000000 4 C 2.441132 2.837827 2.503533 0.000000 5 C 1.463616 2.441483 2.845491 1.347952 0.000000 6 H 1.088035 2.136962 3.463708 3.390251 2.187247 7 H 2.138798 1.087959 2.194617 3.923057 3.449805 8 H 3.450007 3.923658 3.458850 1.088295 2.139323 9 H 2.187379 3.390614 3.921277 2.136993 1.087902 10 C 2.845376 2.503646 1.489865 1.475891 2.455989 11 C 4.126117 3.690774 2.486093 2.463330 3.645474 12 H 4.797536 4.094423 2.766484 3.466715 4.556524 13 C 3.656421 2.475229 1.351608 3.701695 4.137122 14 H 4.038545 2.753699 2.145614 4.589804 4.799569 15 H 4.563072 3.476862 2.144517 4.098956 4.801525 16 H 4.790686 4.580950 3.488249 2.741968 4.028966 17 S 8.383842 7.968600 6.701342 6.394796 7.687834 18 O 7.501714 7.073126 5.735164 5.452457 6.783756 19 O 9.271355 8.992278 7.817170 7.204541 8.466450 6 7 8 9 10 6 H 0.000000 7 H 2.512623 0.000000 8 H 4.312180 5.009429 0.000000 9 H 2.466443 4.312123 2.513267 0.000000 10 C 3.921569 3.458708 2.192623 3.462885 0.000000 11 C 5.179849 4.524453 2.715385 4.564807 1.340294 12 H 5.840576 4.737078 3.788298 5.536864 2.135628 13 C 4.575285 2.726523 4.535091 5.189992 2.496107 14 H 4.789597 2.584485 5.490384 5.815844 3.496400 15 H 5.543585 3.801392 4.740181 5.842364 2.774746 16 H 5.807873 5.481348 2.570273 4.780285 2.136581 17 S 9.398414 8.696566 6.035147 8.388906 5.640212 18 O 8.555722 7.843689 5.098101 7.507417 4.680552 19 O 10.238858 9.761237 6.718631 9.055862 6.644015 11 12 13 14 15 11 C 0.000000 12 H 1.080032 0.000000 13 C 3.037306 2.872171 0.000000 14 H 4.096070 3.854340 1.079880 0.000000 15 H 2.879377 2.473135 1.080914 1.804154 0.000000 16 H 1.080284 1.800544 4.096051 5.163615 3.857760 17 S 4.318574 4.010849 6.787093 7.738988 6.099156 18 O 3.419645 3.188107 5.775194 6.755257 5.040394 19 O 5.363771 5.202886 8.038628 9.014666 7.416983 16 17 18 19 16 H 0.000000 17 S 3.662557 0.000000 18 O 2.832463 1.405125 0.000000 19 O 4.551846 1.404274 2.630935 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 -4.131116 0.768946 -0.419882 2 6 0 -3.753574 -0.516134 -0.571219 3 6 0 -2.452546 -0.986654 -0.052985 4 6 0 -1.965703 1.403299 0.511626 5 6 0 -3.242918 1.731882 0.232829 6 1 0 -5.091189 1.137944 -0.774733 7 1 0 -4.384472 -1.256479 -1.058571 8 1 0 -1.278151 2.092016 0.998789 9 1 0 -3.659441 2.705988 0.480129 10 6 0 -1.429376 0.078015 0.145253 11 6 0 -0.119957 -0.126605 -0.054595 12 1 0 0.296214 -1.077809 -0.352056 13 6 0 -2.236218 -2.280700 0.271807 14 1 0 -2.972971 -3.059197 0.140359 15 1 0 -1.309492 -2.638500 0.697872 16 1 0 0.631593 0.637614 0.080152 17 16 0 4.196975 -0.162871 -0.168033 18 8 0 3.186067 -0.360897 0.787596 19 8 0 5.139528 0.814905 -0.525149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2928974 0.2590149 0.2393038 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 300.0621372251 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000926 -0.000037 0.000110 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117005201885E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001361218 -0.000165387 0.000147013 2 6 0.001169701 0.001605141 -0.000038254 3 6 0.006082890 0.000603892 0.010768866 4 6 -0.000782714 -0.001116405 0.000352023 5 6 0.000962873 0.000535845 0.000648453 6 1 -0.000003166 0.000181867 0.000223878 7 1 -0.000241577 0.000596027 0.000383160 8 1 0.000102761 -0.000413682 -0.000343039 9 1 0.000188266 -0.000174405 -0.000168407 10 6 -0.000065655 -0.001322278 0.001221832 11 6 -0.000922444 0.000977397 0.001245509 12 1 -0.000138259 -0.000067270 0.000042838 13 6 -0.006618496 -0.001344167 -0.012621958 14 1 -0.000246453 0.000358340 -0.001159041 15 1 -0.000912148 -0.000432400 -0.000737766 16 1 -0.000024315 0.000395901 0.000319122 17 16 0.000214998 0.000246905 0.000117491 18 8 -0.000127914 -0.000468203 -0.000402383 19 8 0.000000433 0.000002886 0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.012621958 RMS 0.002579490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016478698 RMS 0.001932292 Search for a local minimum. Step number 64 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 64 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 ITU= 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01145512 RMS(Int)= 0.00001069 Iteration 2 RMS(Cart)= 0.00001874 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54719 -0.00144 0.00000 -0.00438 -0.00438 2.54280 R2 2.76583 -0.00061 0.00000 -0.00186 -0.00186 2.76398 R3 2.05609 -0.00012 0.00000 -0.00035 -0.00035 2.05573 R4 2.79183 -0.00284 0.00000 -0.00860 -0.00860 2.78323 R5 2.05594 -0.00021 0.00000 -0.00064 -0.00064 2.05530 R6 2.81544 -0.00275 0.00000 -0.00835 -0.00835 2.80709 R7 2.55417 -0.01648 0.00000 -0.05000 -0.05000 2.50417 R8 2.54726 -0.00154 0.00000 -0.00467 -0.00467 2.54259 R9 2.05658 -0.00011 0.00000 -0.00033 -0.00033 2.05625 R10 2.78903 -0.00078 0.00000 -0.00236 -0.00236 2.78667 R11 2.05584 -0.00011 0.00000 -0.00033 -0.00033 2.05551 R12 2.53279 -0.00110 0.00000 -0.00334 -0.00334 2.52945 R13 2.04096 -0.00007 0.00000 -0.00021 -0.00021 2.04076 R14 2.04144 -0.00004 0.00000 -0.00014 -0.00014 2.04131 R15 6.02465 0.00000 0.00000 0.00001 0.00001 6.02466 R16 2.04068 -0.00107 0.00000 -0.00325 -0.00325 2.03743 R17 2.04263 -0.00108 0.00000 -0.00329 -0.00329 2.03934 R18 2.65530 0.00000 0.00000 0.00000 0.00000 2.65530 R19 2.65369 0.00000 0.00000 0.00000 0.00000 2.65369 A1 2.10289 -0.00006 0.00000 -0.00020 -0.00020 2.10270 A2 2.13396 -0.00002 0.00000 -0.00006 -0.00006 2.13390 A3 2.04631 0.00008 0.00000 0.00026 0.00026 2.04657 A4 2.10704 -0.00012 0.00000 -0.00038 -0.00038 2.10667 A5 2.13724 0.00014 0.00000 0.00043 0.00043 2.13768 A6 2.03877 -0.00002 0.00000 -0.00005 -0.00005 2.03872 A7 2.00850 0.00098 0.00000 0.00297 0.00297 2.01147 A8 2.12959 -0.00048 0.00000 -0.00145 -0.00145 2.12814 A9 2.14395 -0.00050 0.00000 -0.00151 -0.00151 2.14244 A10 2.13760 0.00006 0.00000 0.00017 0.00018 2.13777 A11 2.10816 -0.00017 0.00000 -0.00050 -0.00050 2.10765 A12 2.03734 0.00011 0.00000 0.00033 0.00033 2.03767 A13 2.10234 -0.00015 0.00000 -0.00046 -0.00046 2.10188 A14 2.04668 0.00012 0.00000 0.00036 0.00036 2.04705 A15 2.13415 0.00003 0.00000 0.00010 0.00010 2.13425 A16 2.00993 -0.00008 0.00000 -0.00024 -0.00024 2.00969 A17 2.14361 -0.00018 0.00000 -0.00055 -0.00055 2.14306 A18 2.12837 0.00026 0.00000 0.00079 0.00079 2.12916 A19 2.15553 -0.00003 0.00000 -0.00010 -0.00010 2.15543 A20 2.15684 0.00001 0.00000 0.00002 0.00002 2.15686 A21 1.97069 0.00002 0.00000 0.00008 0.00008 1.97077 A22 1.62360 -0.00008 0.00000 -0.00025 -0.00025 1.62335 A23 2.15527 -0.00042 0.00000 -0.00129 -0.00129 2.15399 A24 2.15180 -0.00042 0.00000 -0.00128 -0.00128 2.15051 A25 1.97608 0.00085 0.00000 0.00257 0.00257 1.97865 A26 2.42489 0.00000 0.00000 -0.00001 -0.00001 2.42488 A27 2.02719 0.00078 0.00000 0.00238 0.00238 2.02957 D1 0.02660 -0.00019 0.00000 -0.00058 -0.00058 0.02602 D2 -3.13247 -0.00016 0.00000 -0.00047 -0.00047 -3.13294 D3 -3.12086 -0.00012 0.00000 -0.00035 -0.00035 -3.12122 D4 0.00325 -0.00008 0.00000 -0.00025 -0.00025 0.00301 D5 0.17322 -0.00032 0.00000 -0.00097 -0.00097 0.17225 D6 -2.96435 -0.00022 0.00000 -0.00067 -0.00067 -2.96502 D7 -2.96279 -0.00039 0.00000 -0.00118 -0.00118 -2.96398 D8 0.18283 -0.00029 0.00000 -0.00089 -0.00089 0.18194 D9 -0.38894 0.00053 0.00000 0.00159 0.00159 -0.38735 D10 2.70259 0.00060 0.00000 0.00183 0.00183 2.70443 D11 2.76917 0.00049 0.00000 0.00149 0.00149 2.77066 D12 -0.42248 0.00057 0.00000 0.00173 0.00173 -0.42075 D13 0.54944 -0.00067 0.00000 -0.00203 -0.00203 0.54741 D14 -2.53864 -0.00072 0.00000 -0.00219 -0.00219 -2.54083 D15 -2.54164 -0.00075 0.00000 -0.00227 -0.00227 -2.54391 D16 0.65347 -0.00080 0.00000 -0.00243 -0.00243 0.65104 D17 0.04469 -0.00009 0.00000 -0.00027 -0.00027 0.04442 D18 -3.08730 -0.00009 0.00000 -0.00026 -0.00026 -3.08756 D19 3.13232 0.00004 0.00000 0.00011 0.00011 3.13243 D20 0.00033 0.00004 0.00000 0.00012 0.00012 0.00045 D21 -3.13796 0.00013 0.00000 0.00039 0.00039 -3.13756 D22 -0.00060 0.00003 0.00000 0.00008 0.00008 -0.00051 D23 0.01849 0.00008 0.00000 0.00024 0.00024 0.01873 D24 -3.12733 -0.00002 0.00000 -0.00007 -0.00007 -3.12740 D25 -0.38147 0.00060 0.00000 0.00183 0.00183 -0.37964 D26 2.70712 0.00064 0.00000 0.00194 0.00194 2.70907 D27 2.77415 0.00056 0.00000 0.00169 0.00169 2.77584 D28 -0.42044 0.00059 0.00000 0.00180 0.00180 -0.41864 D29 -0.02390 0.00011 0.00000 0.00033 0.00033 -0.02356 D30 3.13553 0.00013 0.00000 0.00038 0.00038 3.13592 D31 -3.10841 0.00007 0.00000 0.00020 0.00020 -3.10821 D32 0.05102 0.00008 0.00000 0.00025 0.00025 0.05127 D33 -2.74730 -0.00071 0.00000 -0.00215 -0.00215 -2.74945 D34 0.37816 -0.00072 0.00000 -0.00219 -0.00219 0.37597 D35 -1.93244 -0.00045 0.00000 -0.00138 -0.00138 -1.93382 D36 2.18908 0.00000 0.00000 0.00001 0.00001 2.18909 Item Value Threshold Converged? Maximum Force 0.016479 0.000450 NO RMS Force 0.001932 0.000300 NO Maximum Displacement 0.052409 0.001800 NO RMS Displacement 0.011453 0.001200 NO Predicted change in Energy=-2.337023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.443760 -1.045844 0.391071 2 6 0 -2.503617 -1.373961 1.296108 3 6 0 -1.283217 -0.562228 1.440728 4 6 0 -2.066082 0.733072 -0.547265 5 6 0 -3.255429 0.106610 -0.489656 6 1 0 -4.362825 -1.616278 0.275589 7 1 0 -2.606309 -2.228174 1.961455 8 1 0 -1.890039 1.595149 -1.187448 9 1 0 -4.110305 0.427475 -1.080744 10 6 0 -0.923999 0.258464 0.255830 11 6 0 0.343156 0.501173 -0.100628 12 1 0 1.197493 0.140160 0.452554 13 6 0 -0.594387 -0.527689 2.572249 14 1 0 -0.850268 -1.112396 3.441200 15 1 0 0.274174 0.096272 2.716771 16 1 0 0.618812 1.091624 -0.962162 17 16 0 4.120379 1.952066 -1.616219 18 8 0 3.123864 2.389731 -0.727524 19 8 0 4.573496 2.225673 -2.916915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345593 0.000000 3 C 2.450226 1.472821 0.000000 4 C 2.437830 2.833557 2.498559 0.000000 5 C 1.462634 2.438495 2.839603 1.345481 0.000000 6 H 1.087847 2.134674 3.457247 3.386970 2.186382 7 H 2.136664 1.087618 2.190230 3.918482 3.446812 8 H 3.446827 3.919202 3.453957 1.088119 2.137043 9 H 2.186593 3.387631 3.915324 2.134675 1.087729 10 C 2.840547 2.498436 1.485448 1.474642 2.452422 11 C 4.120165 3.683899 2.480260 2.461237 3.640993 12 H 4.790784 4.086851 2.761115 3.464405 4.551636 13 C 3.625596 2.447421 1.325149 3.672435 4.105939 14 H 4.004238 2.720919 2.119439 4.559805 4.766802 15 H 4.531704 3.449056 2.118342 4.066478 4.768582 16 H 4.785865 4.574763 3.482359 2.740321 4.025327 17 S 8.380506 7.963757 6.698168 6.395382 7.686182 18 O 7.495873 7.066045 5.730422 5.450922 6.779720 19 O 9.269411 8.988461 7.814251 7.206045 8.466054 6 7 8 9 10 6 H 0.000000 7 H 2.510360 0.000000 8 H 4.309108 5.004642 0.000000 9 H 2.465833 4.309228 2.510862 0.000000 10 C 3.916704 3.452925 2.191578 3.459413 0.000000 11 C 5.174108 4.516732 2.713876 4.560633 1.338526 12 H 5.833826 4.728075 3.786747 5.532293 2.133875 13 C 4.545415 2.704172 4.507825 5.159300 2.468295 14 H 4.755318 2.553094 5.462263 5.783341 3.468614 15 H 5.513071 3.777663 4.708862 5.809860 2.741925 16 H 5.803574 5.474487 2.568779 4.776997 2.134930 17 S 9.395572 8.690368 6.036254 8.387805 5.640798 18 O 8.550137 7.835211 5.097265 7.503893 4.679153 19 O 10.237700 9.756272 6.720558 9.056127 6.645199 11 12 13 14 15 11 C 0.000000 12 H 1.079923 0.000000 13 C 3.013605 2.854814 0.000000 14 H 4.070923 3.833305 1.078162 0.000000 15 H 2.847181 2.445633 1.079172 1.802788 0.000000 16 H 1.080213 1.800438 4.072602 5.138629 3.826754 17 S 4.320824 4.013240 6.776539 7.725008 6.083755 18 O 3.419354 3.188112 5.764133 6.740688 5.024326 19 O 5.366670 5.205774 8.026141 8.999197 7.399793 16 17 18 19 16 H 0.000000 17 S 3.664577 0.000000 18 O 2.831151 1.405124 0.000000 19 O 4.554849 1.404274 2.630928 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 -4.129159 0.759452 -0.419801 2 6 0 -3.749138 -0.522964 -0.566812 3 6 0 -2.450017 -0.986263 -0.050247 4 6 0 -1.967689 1.401074 0.507229 5 6 0 -3.243206 1.726039 0.228346 6 1 0 -5.090438 1.124607 -0.774788 7 1 0 -4.378256 -1.266782 -1.050403 8 1 0 -1.281020 2.092332 0.991637 9 1 0 -3.661203 2.700162 0.472306 10 6 0 -1.430547 0.076262 0.145399 11 6 0 -0.122693 -0.128799 -0.052382 12 1 0 0.293488 -1.080790 -0.346899 13 6 0 -2.234909 -2.253951 0.270245 14 1 0 -2.969803 -3.032105 0.140473 15 1 0 -1.308046 -2.607129 0.695455 16 1 0 0.628809 0.635588 0.081101 17 16 0 4.196470 -0.164039 -0.166920 18 8 0 3.183900 -0.358183 0.787744 19 8 0 5.139487 0.812388 -0.526495 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3192202 0.2591834 0.2396892 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 300.5349438322 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001185 0.000046 -0.000071 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115859603479E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001245291 -0.000550412 -0.001156427 2 6 -0.001679125 -0.001787987 0.000010524 3 6 -0.008876391 -0.000235557 -0.014538402 4 6 0.001022732 0.000912756 -0.000650126 5 6 -0.001716743 -0.000011935 0.000029562 6 1 -0.000282860 0.000109632 0.000133209 7 1 -0.000447123 0.000108700 0.000575942 8 1 0.000182461 -0.000187070 -0.000496149 9 1 -0.000062846 -0.000161168 -0.000279542 10 6 -0.000759344 0.000426622 -0.002380506 11 6 0.001355572 0.001575180 0.000225225 12 1 0.000101634 -0.000083490 -0.000003475 13 6 0.010655826 -0.000476466 0.015990992 14 1 0.000300005 -0.000424063 0.001586300 15 1 0.001255888 0.000526164 0.001002237 16 1 0.000112255 0.000479159 0.000233211 17 16 0.000215498 0.000245279 0.000111156 18 8 -0.000132747 -0.000467922 -0.000396013 19 8 0.000000601 0.000002578 0.000002281 ------------------------------------------------------------------- Cartesian Forces: Max 0.015990992 RMS 0.003485548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022202785 RMS 0.002590226 Search for a local minimum. Step number 65 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 65 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01167200 RMS(Int)= 0.00000815 Iteration 2 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54280 0.00198 0.00000 0.00445 0.00445 2.54725 R2 2.76398 0.00078 0.00000 0.00175 0.00175 2.76573 R3 2.05573 0.00017 0.00000 0.00038 0.00038 2.05611 R4 2.78323 0.00380 0.00000 0.00855 0.00855 2.79178 R5 2.05530 0.00031 0.00000 0.00070 0.00070 2.05600 R6 2.80709 0.00374 0.00000 0.00842 0.00842 2.81551 R7 2.50417 0.02220 0.00000 0.05000 0.05000 2.55417 R8 2.54259 0.00210 0.00000 0.00472 0.00472 2.54731 R9 2.05625 0.00017 0.00000 0.00039 0.00039 2.05664 R10 2.78667 0.00107 0.00000 0.00241 0.00241 2.78908 R11 2.05551 0.00015 0.00000 0.00035 0.00035 2.05586 R12 2.52945 0.00184 0.00000 0.00414 0.00414 2.53358 R13 2.04076 0.00010 0.00000 0.00023 0.00023 2.04099 R14 2.04131 0.00010 0.00000 0.00024 0.00024 2.04154 R15 6.02466 0.00000 0.00000 0.00000 0.00000 6.02466 R16 2.03743 0.00144 0.00000 0.00324 0.00324 2.04067 R17 2.03934 0.00145 0.00000 0.00326 0.00326 2.04260 R18 2.65530 0.00000 0.00000 0.00001 0.00001 2.65531 R19 2.65369 0.00000 0.00000 0.00000 0.00000 2.65369 A1 2.10270 0.00012 0.00000 0.00027 0.00027 2.10297 A2 2.13390 -0.00001 0.00000 -0.00002 -0.00001 2.13389 A3 2.04657 -0.00012 0.00000 -0.00026 -0.00026 2.04631 A4 2.10667 0.00031 0.00000 0.00071 0.00071 2.10737 A5 2.13768 -0.00029 0.00000 -0.00065 -0.00065 2.13702 A6 2.03872 -0.00003 0.00000 -0.00006 -0.00006 2.03866 A7 2.01147 -0.00109 0.00000 -0.00246 -0.00246 2.00902 A8 2.12814 0.00046 0.00000 0.00104 0.00104 2.12918 A9 2.14244 0.00063 0.00000 0.00141 0.00141 2.14385 A10 2.13777 -0.00017 0.00000 -0.00038 -0.00038 2.13739 A11 2.10765 0.00036 0.00000 0.00081 0.00081 2.10846 A12 2.03767 -0.00019 0.00000 -0.00042 -0.00042 2.03725 A13 2.10188 0.00024 0.00000 0.00053 0.00053 2.10241 A14 2.04705 -0.00016 0.00000 -0.00036 -0.00036 2.04668 A15 2.13425 -0.00007 0.00000 -0.00017 -0.00017 2.13409 A16 2.00969 0.00030 0.00000 0.00068 0.00069 2.01038 A17 2.14306 0.00022 0.00000 0.00049 0.00049 2.14355 A18 2.12916 -0.00052 0.00000 -0.00117 -0.00117 2.12799 A19 2.15543 0.00013 0.00000 0.00030 0.00030 2.15573 A20 2.15686 0.00003 0.00000 0.00007 0.00007 2.15693 A21 1.97077 -0.00016 0.00000 -0.00036 -0.00036 1.97040 A22 1.62335 -0.00010 0.00000 -0.00022 -0.00022 1.62313 A23 2.15399 0.00056 0.00000 0.00126 0.00126 2.15525 A24 2.15051 0.00061 0.00000 0.00137 0.00137 2.15188 A25 1.97865 -0.00117 0.00000 -0.00263 -0.00263 1.97602 A26 2.42488 0.00000 0.00000 -0.00001 -0.00001 2.42487 A27 2.02957 0.00078 0.00000 0.00176 0.00176 2.03133 D1 0.02602 0.00013 0.00000 0.00029 0.00029 0.02631 D2 -3.13294 0.00001 0.00000 0.00002 0.00002 -3.13293 D3 -3.12122 0.00013 0.00000 0.00030 0.00030 -3.12092 D4 0.00301 0.00001 0.00000 0.00002 0.00002 0.00303 D5 0.17225 -0.00012 0.00000 -0.00027 -0.00027 0.17198 D6 -2.96502 -0.00024 0.00000 -0.00055 -0.00055 -2.96557 D7 -2.96398 -0.00012 0.00000 -0.00027 -0.00027 -2.96425 D8 0.18194 -0.00024 0.00000 -0.00055 -0.00055 0.18139 D9 -0.38735 0.00050 0.00000 0.00112 0.00111 -0.38624 D10 2.70443 0.00049 0.00000 0.00110 0.00110 2.70552 D11 2.77066 0.00061 0.00000 0.00138 0.00138 2.77204 D12 -0.42075 0.00061 0.00000 0.00136 0.00136 -0.41939 D13 0.54741 -0.00073 0.00000 -0.00164 -0.00164 0.54577 D14 -2.54083 -0.00083 0.00000 -0.00187 -0.00187 -2.54270 D15 -2.54391 -0.00071 0.00000 -0.00161 -0.00161 -2.54552 D16 0.65104 -0.00082 0.00000 -0.00184 -0.00184 0.64920 D17 0.04442 0.00000 0.00000 0.00001 0.00001 0.04443 D18 -3.08756 0.00001 0.00000 0.00003 0.00003 -3.08753 D19 3.13243 -0.00005 0.00000 -0.00012 -0.00012 3.13231 D20 0.00045 -0.00004 0.00000 -0.00010 -0.00010 0.00035 D21 -3.13756 -0.00016 0.00000 -0.00036 -0.00036 -3.13792 D22 -0.00051 -0.00003 0.00000 -0.00007 -0.00007 -0.00058 D23 0.01873 -0.00006 0.00000 -0.00013 -0.00013 0.01860 D24 -3.12740 0.00007 0.00000 0.00016 0.00016 -3.12724 D25 -0.37964 0.00023 0.00000 0.00052 0.00052 -0.37913 D26 2.70907 0.00035 0.00000 0.00080 0.00080 2.70986 D27 2.77584 0.00032 0.00000 0.00073 0.00073 2.77657 D28 -0.41864 0.00045 0.00000 0.00101 0.00101 -0.41762 D29 -0.02356 0.00019 0.00000 0.00042 0.00042 -0.02314 D30 3.13592 0.00019 0.00000 0.00043 0.00043 3.13635 D31 -3.10821 0.00005 0.00000 0.00012 0.00012 -3.10809 D32 0.05127 0.00006 0.00000 0.00013 0.00013 0.05140 D33 -2.74945 -0.00071 0.00000 -0.00160 -0.00160 -2.75105 D34 0.37597 -0.00071 0.00000 -0.00161 -0.00161 0.37436 D35 -1.93382 -0.00045 0.00000 -0.00101 -0.00101 -1.93483 D36 2.18909 0.00001 0.00000 0.00001 0.00001 2.18910 Item Value Threshold Converged? Maximum Force 0.022203 0.000450 NO RMS Force 0.002590 0.000300 NO Maximum Displacement 0.050728 0.001800 NO RMS Displacement 0.011676 0.001200 NO Predicted change in Energy=-2.199812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.450419 -1.045918 0.384574 2 6 0 -2.510803 -1.376184 1.292874 3 6 0 -1.285502 -0.564303 1.441298 4 6 0 -2.066771 0.733665 -0.552352 5 6 0 -3.258924 0.107014 -0.496382 6 1 0 -4.370319 -1.615025 0.267327 7 1 0 -2.616696 -2.230771 1.957843 8 1 0 -1.889298 1.595429 -1.192913 9 1 0 -4.112585 0.428493 -1.089228 10 6 0 -0.924712 0.258836 0.252986 11 6 0 0.344451 0.503046 -0.103523 12 1 0 1.199163 0.142721 0.449766 13 6 0 -0.583903 -0.531206 2.596073 14 1 0 -0.840722 -1.116824 3.466260 15 1 0 0.286913 0.091895 2.743615 16 1 0 0.620058 1.093952 -0.964917 17 16 0 4.121964 1.955389 -1.621879 18 8 0 3.124181 2.391579 -0.733873 19 8 0 4.575059 2.229110 -2.922557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347947 0.000000 3 C 2.456722 1.477344 0.000000 4 C 2.441153 2.837867 2.503945 0.000000 5 C 1.463560 2.441516 2.845991 1.347981 0.000000 6 H 1.088047 2.136958 3.463859 3.390362 2.187206 7 H 2.138725 1.087987 2.194541 3.923184 3.449771 8 H 3.449968 3.923760 3.459491 1.088325 2.139254 9 H 2.187338 3.390719 3.921939 2.136989 1.087912 10 C 2.845855 2.504065 1.489903 1.475916 2.456246 11 C 4.127780 3.692412 2.486453 2.463458 3.646298 12 H 4.799554 4.096554 2.767052 3.466955 4.557522 13 C 3.656853 2.474927 1.351608 3.702888 4.138399 14 H 4.038853 2.753188 2.145596 4.590942 4.800835 15 H 4.563698 3.476654 2.144554 4.100621 4.803204 16 H 4.792593 4.582738 3.488672 2.742091 4.029897 17 S 8.388962 7.974257 6.706160 6.398199 7.691602 18 O 7.502845 7.075082 5.737064 5.452304 6.783780 19 O 9.277458 8.998747 7.822567 7.208893 8.471181 6 7 8 9 10 6 H 0.000000 7 H 2.512405 0.000000 8 H 4.312167 5.009608 0.000000 9 H 2.466300 4.312077 2.513065 0.000000 10 C 3.922215 3.459406 2.192608 3.463070 0.000000 11 C 5.181970 4.526740 2.714720 4.565342 1.340714 12 H 5.843123 4.740099 3.787788 5.537583 2.136130 13 C 4.575442 2.725455 4.536854 5.191731 2.496072 14 H 4.789513 2.582689 5.492151 5.817694 3.496373 15 H 5.543950 3.800415 4.742653 5.844619 2.774732 16 H 5.810408 5.483875 2.569110 4.780815 2.137059 17 S 9.404033 8.703326 6.037289 8.391837 5.644675 18 O 8.557033 7.846599 5.097013 7.506715 4.681455 19 O 10.245610 9.768837 6.721691 9.059717 6.649326 11 12 13 14 15 11 C 0.000000 12 H 1.080044 0.000000 13 C 3.036336 2.870564 0.000000 14 H 4.095359 3.853157 1.079875 0.000000 15 H 2.877247 2.469115 1.080899 1.804100 0.000000 16 H 1.080337 1.800425 4.095279 5.163017 3.855945 17 S 4.322535 4.015003 6.791131 7.743120 6.102276 18 O 3.419181 3.188112 5.777638 6.757993 5.042971 19 O 5.368826 5.207903 8.042979 9.019032 7.420336 16 17 18 19 16 H 0.000000 17 S 3.665655 0.000000 18 O 2.829815 1.405129 0.000000 19 O 4.556641 1.404272 2.630928 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 -4.133185 0.769264 -0.418695 2 6 0 -3.756325 -0.516197 -0.568791 3 6 0 -2.454436 -0.986698 -0.052788 4 6 0 -1.966278 1.404064 0.509084 5 6 0 -3.243565 1.732953 0.230834 6 1 0 -5.093925 1.137909 -0.772142 7 1 0 -4.388732 -1.257028 -1.053504 8 1 0 -1.277867 2.093567 0.993985 9 1 0 -3.659057 2.707963 0.476345 10 6 0 -1.430867 0.077673 0.145286 11 6 0 -0.120867 -0.128266 -0.052205 12 1 0 0.295234 -1.080017 -0.348050 13 6 0 -2.237614 -2.281130 0.270131 14 1 0 -2.974565 -3.059456 0.138832 15 1 0 -1.310312 -2.639505 0.694422 16 1 0 0.631186 0.635432 0.083116 17 16 0 4.199994 -0.163270 -0.167296 18 8 0 3.186060 -0.357874 0.785833 19 8 0 5.143559 0.813308 -0.525010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2942561 0.2587335 0.2390349 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 300.0276062511 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000928 -0.000036 0.000114 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117355036238E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001387359 -0.000160083 0.000173810 2 6 0.001150335 0.001613171 -0.000072656 3 6 0.006082548 0.000619784 0.010659355 4 6 -0.000740644 -0.001136452 0.000390844 5 6 0.000999648 0.000539010 0.000657168 6 1 0.000002299 0.000181088 0.000221805 7 1 -0.000233201 0.000590160 0.000368239 8 1 0.000103613 -0.000417231 -0.000333320 9 1 0.000191328 -0.000173650 -0.000164514 10 6 0.000339830 -0.001250943 0.001093999 11 6 -0.001362867 0.000891035 0.001358783 12 1 -0.000179407 -0.000064956 0.000048228 13 6 -0.006609925 -0.001307198 -0.012564313 14 1 -0.000244763 0.000355864 -0.001154341 15 1 -0.000911498 -0.000425958 -0.000734367 16 1 -0.000054535 0.000368079 0.000335006 17 16 0.000213033 0.000245744 0.000116908 18 8 -0.000133558 -0.000470385 -0.000401577 19 8 0.000000406 0.000002921 0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.012564313 RMS 0.002568896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016413291 RMS 0.001932603 Search for a local minimum. Step number 66 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 66 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01153469 RMS(Int)= 0.00001072 Iteration 2 RMS(Cart)= 0.00001888 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54725 -0.00149 0.00000 -0.00455 -0.00455 2.54270 R2 2.76573 -0.00063 0.00000 -0.00191 -0.00192 2.76381 R3 2.05611 -0.00012 0.00000 -0.00037 -0.00037 2.05574 R4 2.79178 -0.00285 0.00000 -0.00867 -0.00867 2.78310 R5 2.05600 -0.00022 0.00000 -0.00066 -0.00066 2.05534 R6 2.81551 -0.00283 0.00000 -0.00862 -0.00862 2.80688 R7 2.55417 -0.01641 0.00000 -0.05000 -0.05000 2.50417 R8 2.54731 -0.00158 0.00000 -0.00482 -0.00482 2.54250 R9 2.05664 -0.00012 0.00000 -0.00036 -0.00036 2.05628 R10 2.78908 -0.00087 0.00000 -0.00265 -0.00265 2.78643 R11 2.05586 -0.00011 0.00000 -0.00034 -0.00034 2.05551 R12 2.53358 -0.00165 0.00000 -0.00502 -0.00502 2.52857 R13 2.04099 -0.00010 0.00000 -0.00032 -0.00032 2.04067 R14 2.04154 -0.00008 0.00000 -0.00024 -0.00024 2.04130 R15 6.02466 0.00000 0.00000 -0.00001 -0.00001 6.02465 R16 2.04067 -0.00106 0.00000 -0.00324 -0.00324 2.03742 R17 2.04260 -0.00108 0.00000 -0.00329 -0.00329 2.03931 R18 2.65531 0.00000 0.00000 0.00000 0.00000 2.65531 R19 2.65369 0.00000 0.00000 0.00000 0.00000 2.65369 A1 2.10297 -0.00007 0.00000 -0.00021 -0.00021 2.10276 A2 2.13389 -0.00002 0.00000 -0.00006 -0.00006 2.13383 A3 2.04631 0.00009 0.00000 0.00027 0.00027 2.04658 A4 2.10737 -0.00013 0.00000 -0.00041 -0.00041 2.10697 A5 2.13702 0.00015 0.00000 0.00044 0.00044 2.13747 A6 2.03866 -0.00001 0.00000 -0.00004 -0.00004 2.03862 A7 2.00902 0.00097 0.00000 0.00294 0.00294 2.01196 A8 2.12918 -0.00046 0.00000 -0.00140 -0.00141 2.12778 A9 2.14385 -0.00050 0.00000 -0.00152 -0.00153 2.14232 A10 2.13739 0.00006 0.00000 0.00020 0.00020 2.13759 A11 2.10846 -0.00017 0.00000 -0.00053 -0.00053 2.10793 A12 2.03725 0.00011 0.00000 0.00033 0.00033 2.03758 A13 2.10241 -0.00015 0.00000 -0.00047 -0.00047 2.10193 A14 2.04668 0.00012 0.00000 0.00037 0.00037 2.04706 A15 2.13409 0.00003 0.00000 0.00010 0.00010 2.13419 A16 2.01038 -0.00005 0.00000 -0.00015 -0.00015 2.01023 A17 2.14355 -0.00020 0.00000 -0.00060 -0.00060 2.14296 A18 2.12799 0.00025 0.00000 0.00076 0.00076 2.12875 A19 2.15573 -0.00005 0.00000 -0.00015 -0.00015 2.15558 A20 2.15693 -0.00001 0.00000 -0.00002 -0.00002 2.15691 A21 1.97040 0.00005 0.00000 0.00016 0.00016 1.97057 A22 1.62313 -0.00011 0.00000 -0.00034 -0.00034 1.62279 A23 2.15525 -0.00042 0.00000 -0.00128 -0.00128 2.15396 A24 2.15188 -0.00042 0.00000 -0.00129 -0.00129 2.15060 A25 1.97602 0.00084 0.00000 0.00257 0.00257 1.97859 A26 2.42487 0.00000 0.00000 -0.00001 -0.00001 2.42486 A27 2.03133 0.00078 0.00000 0.00237 0.00237 2.03370 D1 0.02631 -0.00018 0.00000 -0.00056 -0.00056 0.02575 D2 -3.13293 -0.00015 0.00000 -0.00045 -0.00045 -3.13337 D3 -3.12092 -0.00012 0.00000 -0.00035 -0.00035 -3.12127 D4 0.00303 -0.00008 0.00000 -0.00024 -0.00024 0.00279 D5 0.17198 -0.00032 0.00000 -0.00096 -0.00096 0.17102 D6 -2.96557 -0.00022 0.00000 -0.00068 -0.00068 -2.96625 D7 -2.96425 -0.00038 0.00000 -0.00116 -0.00116 -2.96541 D8 0.18139 -0.00029 0.00000 -0.00088 -0.00088 0.18051 D9 -0.38624 0.00052 0.00000 0.00158 0.00158 -0.38466 D10 2.70552 0.00060 0.00000 0.00183 0.00183 2.70735 D11 2.77204 0.00048 0.00000 0.00146 0.00146 2.77351 D12 -0.41939 0.00056 0.00000 0.00171 0.00171 -0.41767 D13 0.54577 -0.00065 0.00000 -0.00199 -0.00199 0.54378 D14 -2.54270 -0.00071 0.00000 -0.00215 -0.00215 -2.54485 D15 -2.54552 -0.00074 0.00000 -0.00225 -0.00225 -2.54776 D16 0.64920 -0.00079 0.00000 -0.00241 -0.00241 0.64679 D17 0.04443 -0.00009 0.00000 -0.00027 -0.00027 0.04416 D18 -3.08753 -0.00008 0.00000 -0.00026 -0.00026 -3.08779 D19 3.13231 0.00004 0.00000 0.00012 0.00012 3.13243 D20 0.00035 0.00004 0.00000 0.00014 0.00014 0.00049 D21 -3.13792 0.00012 0.00000 0.00037 0.00037 -3.13755 D22 -0.00058 0.00003 0.00000 0.00008 0.00008 -0.00051 D23 0.01860 0.00007 0.00000 0.00022 0.00022 0.01882 D24 -3.12724 -0.00002 0.00000 -0.00007 -0.00007 -3.12732 D25 -0.37913 0.00059 0.00000 0.00181 0.00181 -0.37732 D26 2.70986 0.00063 0.00000 0.00192 0.00192 2.71179 D27 2.77657 0.00055 0.00000 0.00167 0.00167 2.77824 D28 -0.41762 0.00058 0.00000 0.00178 0.00178 -0.41584 D29 -0.02314 0.00010 0.00000 0.00032 0.00032 -0.02282 D30 3.13635 0.00012 0.00000 0.00035 0.00035 3.13670 D31 -3.10809 0.00006 0.00000 0.00017 0.00017 -3.10791 D32 0.05140 0.00007 0.00000 0.00021 0.00021 0.05161 D33 -2.75105 -0.00071 0.00000 -0.00217 -0.00217 -2.75322 D34 0.37436 -0.00072 0.00000 -0.00220 -0.00220 0.37216 D35 -1.93483 -0.00045 0.00000 -0.00138 -0.00138 -1.93621 D36 2.18910 0.00000 0.00000 0.00001 0.00001 2.18912 Item Value Threshold Converged? Maximum Force 0.016413 0.000450 NO RMS Force 0.001933 0.000300 NO Maximum Displacement 0.052694 0.001800 NO RMS Displacement 0.011532 0.001200 NO Predicted change in Energy=-2.305001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.444959 -1.044960 0.391809 2 6 0 -2.505332 -1.372725 1.297429 3 6 0 -1.283686 -0.562780 1.440869 4 6 0 -2.065584 0.731526 -0.548432 5 6 0 -3.255210 0.105699 -0.490814 6 1 0 -4.364797 -1.614373 0.277397 7 1 0 -2.609523 -2.225528 1.964383 8 1 0 -1.888741 1.592337 -1.190126 9 1 0 -4.109335 0.425874 -1.083366 10 6 0 -0.924324 0.258216 0.256361 11 6 0 0.342490 0.502794 -0.098276 12 1 0 1.196707 0.142785 0.455653 13 6 0 -0.593511 -0.530270 2.571631 14 1 0 -0.849408 -1.115215 3.440412 15 1 0 0.276244 0.092098 2.715731 16 1 0 0.618438 1.094090 -0.959132 17 16 0 4.122406 1.954276 -1.617517 18 8 0 3.122569 2.389213 -0.731209 19 8 0 4.576692 2.227842 -2.917812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345539 0.000000 3 C 2.450332 1.472754 0.000000 4 C 2.437751 2.833452 2.498782 0.000000 5 C 1.462547 2.438414 2.839924 1.345432 0.000000 6 H 1.087852 2.134588 3.457276 3.386976 2.186316 7 H 2.136513 1.087639 2.190124 3.918454 3.446669 8 H 3.446689 3.919146 3.454382 1.088136 2.136906 9 H 2.186524 3.387620 3.915800 2.134594 1.087732 10 C 2.840812 2.498675 1.485339 1.474514 2.452460 11 C 4.120739 3.684515 2.479690 2.460443 3.640770 12 H 4.791646 4.087842 2.760583 3.463719 4.551564 13 C 3.625918 2.447116 1.325149 3.673407 4.107026 14 H 4.004472 2.720436 2.119423 4.560747 4.767918 15 H 4.532203 3.448833 2.118377 4.067898 4.770040 16 H 4.786624 4.575498 3.481853 2.739362 4.025095 17 S 8.384379 7.968235 6.701875 6.397600 7.688687 18 O 7.495808 7.066882 5.731254 5.449612 6.778517 19 O 9.274249 8.993742 7.818548 7.209213 8.469503 6 7 8 9 10 6 H 0.000000 7 H 2.510064 0.000000 8 H 4.308998 5.004653 0.000000 9 H 2.465673 4.309077 2.510592 0.000000 10 C 3.917127 3.453436 2.191416 3.459374 0.000000 11 C 5.175140 4.518040 2.712495 4.560160 1.338059 12 H 5.835212 4.729964 3.785470 5.531980 2.133498 13 C 4.545479 2.703137 4.509312 5.160836 2.468120 14 H 4.755184 2.551364 5.463784 5.785036 3.468444 15 H 5.513327 3.776714 4.711008 5.811871 2.741798 16 H 5.804947 5.475997 2.566623 4.776378 2.134532 17 S 9.399924 8.695955 6.037181 8.389451 5.644247 18 O 8.550242 7.837024 5.094982 7.501943 4.679080 19 O 10.243153 9.762685 6.722394 9.058661 6.649509 11 12 13 14 15 11 C 0.000000 12 H 1.079876 0.000000 13 C 3.011930 2.852235 0.000000 14 H 4.069507 3.831179 1.078158 0.000000 15 H 2.844591 2.440854 1.079158 1.802737 0.000000 16 H 1.080209 1.800276 4.071075 5.137275 3.824356 17 S 4.324657 4.017369 6.779514 7.728089 6.085861 18 O 3.418775 3.188107 5.765535 6.742407 5.025903 19 O 5.371595 5.210760 8.029456 9.002533 7.402165 16 17 18 19 16 H 0.000000 17 S 3.667585 0.000000 18 O 2.828421 1.405129 0.000000 19 O 4.559560 1.404272 2.630921 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 -4.130618 0.759816 -0.418606 2 6 0 -3.751361 -0.522905 -0.564435 3 6 0 -2.451448 -0.986239 -0.050088 4 6 0 -1.967721 1.401671 0.504716 5 6 0 -3.243211 1.727030 0.226412 6 1 0 -5.092527 1.124694 -0.772187 7 1 0 -4.381990 -1.267144 -1.045449 8 1 0 -1.280135 2.093610 0.986885 9 1 0 -3.660107 2.702062 0.468629 10 6 0 -1.431674 0.075868 0.145423 11 6 0 -0.124122 -0.130426 -0.049901 12 1 0 0.291867 -1.082941 -0.342820 13 6 0 -2.235854 -2.254316 0.268531 14 1 0 -2.970938 -3.032303 0.138868 15 1 0 -1.308423 -2.608073 0.691981 16 1 0 0.627849 0.633393 0.084158 17 16 0 4.198838 -0.164446 -0.166193 18 8 0 3.183267 -0.355169 0.785977 19 8 0 5.142864 0.810774 -0.526388 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3207682 0.2589828 0.2394913 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 300.5225921007 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001168 0.000044 -0.000067 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116148059884E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001304108 -0.000548756 -0.001180137 2 6 -0.001661851 -0.001824718 0.000060264 3 6 -0.008952880 -0.000247374 -0.014490377 4 6 0.000973298 0.000976077 -0.000692341 5 6 -0.001773683 -0.000020734 0.000007312 6 1 -0.000286304 0.000106037 0.000128070 7 1 -0.000439779 0.000096199 0.000569048 8 1 0.000179271 -0.000175851 -0.000498119 9 1 -0.000069132 -0.000160409 -0.000280269 10 6 -0.001274056 0.000324310 -0.002232899 11 6 0.001966298 0.001694371 0.000042326 12 1 0.000157633 -0.000087202 0.000011769 13 6 0.010694611 -0.000497246 0.016046569 14 1 0.000304451 -0.000429746 0.001589541 15 1 0.001259763 0.000527771 0.001007343 16 1 0.000150602 0.000490440 0.000193995 17 16 0.000213040 0.000244055 0.000111575 18 8 -0.000137871 -0.000469975 -0.000395662 19 8 0.000000698 0.000002751 0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.016046569 RMS 0.003500268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022283572 RMS 0.002611665 Search for a local minimum. Step number 67 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 67 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 ITU= -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01180947 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54270 0.00206 0.00000 0.00461 0.00461 2.54731 R2 2.76381 0.00081 0.00000 0.00181 0.00181 2.76562 R3 2.05574 0.00017 0.00000 0.00039 0.00039 2.05613 R4 2.78310 0.00384 0.00000 0.00862 0.00862 2.79172 R5 2.05534 0.00032 0.00000 0.00071 0.00071 2.05605 R6 2.80688 0.00387 0.00000 0.00869 0.00869 2.81558 R7 2.50417 0.02228 0.00000 0.05000 0.05000 2.55417 R8 2.54250 0.00217 0.00000 0.00487 0.00487 2.54737 R9 2.05628 0.00018 0.00000 0.00041 0.00041 2.05669 R10 2.78643 0.00120 0.00000 0.00270 0.00270 2.78912 R11 2.05551 0.00016 0.00000 0.00036 0.00036 2.05587 R12 2.52857 0.00258 0.00000 0.00578 0.00578 2.53435 R13 2.04067 0.00015 0.00000 0.00034 0.00034 2.04101 R14 2.04130 0.00015 0.00000 0.00034 0.00034 2.04164 R15 6.02465 -0.00001 0.00000 -0.00001 -0.00001 6.02464 R16 2.03742 0.00144 0.00000 0.00324 0.00324 2.04066 R17 2.03931 0.00145 0.00000 0.00326 0.00326 2.04258 R18 2.65531 0.00000 0.00000 0.00001 0.00001 2.65532 R19 2.65369 0.00000 0.00000 0.00000 0.00000 2.65369 A1 2.10276 0.00013 0.00000 0.00029 0.00029 2.10305 A2 2.13383 -0.00001 0.00000 -0.00002 -0.00002 2.13381 A3 2.04658 -0.00012 0.00000 -0.00027 -0.00027 2.04631 A4 2.10697 0.00032 0.00000 0.00073 0.00073 2.10769 A5 2.13747 -0.00029 0.00000 -0.00066 -0.00066 2.13681 A6 2.03862 -0.00003 0.00000 -0.00007 -0.00007 2.03855 A7 2.01196 -0.00109 0.00000 -0.00245 -0.00244 2.00952 A8 2.12778 0.00045 0.00000 0.00101 0.00101 2.12879 A9 2.14232 0.00064 0.00000 0.00143 0.00143 2.14375 A10 2.13759 -0.00018 0.00000 -0.00040 -0.00040 2.13719 A11 2.10793 0.00037 0.00000 0.00082 0.00082 2.10875 A12 2.03758 -0.00019 0.00000 -0.00042 -0.00042 2.03715 A13 2.10193 0.00024 0.00000 0.00054 0.00054 2.10247 A14 2.04706 -0.00017 0.00000 -0.00037 -0.00037 2.04669 A15 2.13419 -0.00007 0.00000 -0.00017 -0.00017 2.13402 A16 2.01023 0.00026 0.00000 0.00059 0.00059 2.01082 A17 2.14296 0.00024 0.00000 0.00055 0.00055 2.14350 A18 2.12875 -0.00050 0.00000 -0.00112 -0.00113 2.12762 A19 2.15558 0.00015 0.00000 0.00034 0.00034 2.15593 A20 2.15691 0.00005 0.00000 0.00011 0.00011 2.15702 A21 1.97057 -0.00020 0.00000 -0.00045 -0.00045 1.97012 A22 1.62279 -0.00012 0.00000 -0.00028 -0.00028 1.62252 A23 2.15396 0.00056 0.00000 0.00126 0.00126 2.15522 A24 2.15060 0.00061 0.00000 0.00137 0.00137 2.15197 A25 1.97859 -0.00117 0.00000 -0.00263 -0.00263 1.97596 A26 2.42486 0.00000 0.00000 -0.00001 -0.00001 2.42485 A27 2.03370 0.00078 0.00000 0.00174 0.00174 2.03544 D1 0.02575 0.00013 0.00000 0.00029 0.00029 0.02604 D2 -3.13337 0.00001 0.00000 0.00001 0.00001 -3.13336 D3 -3.12127 0.00013 0.00000 0.00030 0.00030 -3.12097 D4 0.00279 0.00001 0.00000 0.00002 0.00002 0.00281 D5 0.17102 -0.00011 0.00000 -0.00025 -0.00025 0.17076 D6 -2.96625 -0.00024 0.00000 -0.00053 -0.00053 -2.96678 D7 -2.96541 -0.00012 0.00000 -0.00026 -0.00026 -2.96567 D8 0.18051 -0.00024 0.00000 -0.00054 -0.00054 0.17997 D9 -0.38466 0.00048 0.00000 0.00107 0.00107 -0.38359 D10 2.70735 0.00047 0.00000 0.00106 0.00106 2.70841 D11 2.77351 0.00060 0.00000 0.00134 0.00134 2.77484 D12 -0.41767 0.00059 0.00000 0.00133 0.00133 -0.41634 D13 0.54378 -0.00072 0.00000 -0.00160 -0.00160 0.54218 D14 -2.54485 -0.00081 0.00000 -0.00182 -0.00182 -2.54667 D15 -2.54776 -0.00071 0.00000 -0.00159 -0.00158 -2.54935 D16 0.64679 -0.00080 0.00000 -0.00180 -0.00180 0.64499 D17 0.04416 0.00000 0.00000 0.00001 0.00001 0.04416 D18 -3.08779 0.00001 0.00000 0.00003 0.00003 -3.08775 D19 3.13243 -0.00005 0.00000 -0.00011 -0.00011 3.13233 D20 0.00049 -0.00004 0.00000 -0.00008 -0.00008 0.00041 D21 -3.13755 -0.00016 0.00000 -0.00036 -0.00036 -3.13791 D22 -0.00051 -0.00003 0.00000 -0.00007 -0.00007 -0.00057 D23 0.01882 -0.00005 0.00000 -0.00012 -0.00012 0.01870 D24 -3.12732 0.00008 0.00000 0.00017 0.00017 -3.12715 D25 -0.37732 0.00022 0.00000 0.00050 0.00050 -0.37682 D26 2.71179 0.00034 0.00000 0.00077 0.00077 2.71256 D27 2.77824 0.00032 0.00000 0.00072 0.00072 2.77896 D28 -0.41584 0.00044 0.00000 0.00099 0.00099 -0.41485 D29 -0.02282 0.00018 0.00000 0.00040 0.00040 -0.02242 D30 3.13670 0.00018 0.00000 0.00040 0.00040 3.13710 D31 -3.10791 0.00005 0.00000 0.00011 0.00011 -3.10780 D32 0.05161 0.00005 0.00000 0.00011 0.00011 0.05172 D33 -2.75322 -0.00072 0.00000 -0.00161 -0.00161 -2.75482 D34 0.37216 -0.00071 0.00000 -0.00160 -0.00160 0.37056 D35 -1.93621 -0.00045 0.00000 -0.00100 -0.00100 -1.93722 D36 2.18912 0.00001 0.00000 0.00001 0.00001 2.18913 Item Value Threshold Converged? Maximum Force 0.022284 0.000450 NO RMS Force 0.002612 0.000300 NO Maximum Displacement 0.051324 0.001800 NO RMS Displacement 0.011813 0.001200 NO Predicted change in Energy=-2.166848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.451916 -1.045137 0.385351 2 6 0 -2.512775 -1.375068 1.294312 3 6 0 -1.286206 -0.564952 1.441626 4 6 0 -2.066535 0.732122 -0.553475 5 6 0 -3.259019 0.106041 -0.497501 6 1 0 -4.372579 -1.613243 0.269141 7 1 0 -2.620175 -2.228262 1.960869 8 1 0 -1.888298 1.592640 -1.195546 9 1 0 -4.111942 0.426814 -1.091807 10 6 0 -0.925152 0.258571 0.253615 11 6 0 0.344496 0.504812 -0.101293 12 1 0 1.199158 0.145505 0.452755 13 6 0 -0.583333 -0.533949 2.595685 14 1 0 -0.840242 -1.119825 3.465666 15 1 0 0.288668 0.087547 2.742890 16 1 0 0.620457 1.096570 -0.962055 17 16 0 4.124478 1.957875 -1.623534 18 8 0 3.123426 2.391307 -0.737853 19 8 0 4.578624 2.231532 -2.923856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.456948 1.477316 0.000000 4 C 2.441173 2.837903 2.504345 0.000000 5 C 1.463506 2.441548 2.846478 1.348008 0.000000 6 H 1.088058 2.136954 3.464006 3.390468 2.187166 7 H 2.138652 1.088013 2.194467 3.923304 3.449735 8 H 3.449928 3.923857 3.460115 1.088354 2.139186 9 H 2.187298 3.390822 3.922584 2.136984 1.087921 10 C 2.846321 2.504471 1.489940 1.475941 2.456496 11 C 4.129396 3.694003 2.486802 2.463577 3.647097 12 H 4.801526 4.098634 2.767607 3.467184 4.558495 13 C 3.657275 2.474631 1.351608 3.704057 4.139648 14 H 4.039154 2.752689 2.145578 4.592058 4.802075 15 H 4.564310 3.476450 2.144591 4.102253 4.804847 16 H 4.794438 4.584466 3.489083 2.742205 4.030793 17 S 8.393774 7.979691 6.710839 6.401261 7.695016 18 O 7.503723 7.076866 5.738854 5.451842 6.783495 19 O 9.283156 9.004913 7.827770 7.212841 8.475468 6 7 8 9 10 6 H 0.000000 7 H 2.512193 0.000000 8 H 4.312151 5.009780 0.000000 9 H 2.466160 4.312033 2.512867 0.000000 10 C 3.922841 3.460080 2.192592 3.463249 0.000000 11 C 5.184031 4.528960 2.714062 4.565856 1.341119 12 H 5.845610 4.743045 3.787279 5.538283 2.136617 13 C 4.575595 2.724411 4.538585 5.193433 2.496041 14 H 4.789430 2.580932 5.493887 5.819508 3.496349 15 H 5.544307 3.799460 4.745078 5.846825 2.774725 16 H 5.812860 5.486318 2.567968 4.781319 2.137522 17 S 9.409309 8.709881 6.039044 8.394373 5.648901 18 O 8.558069 7.849361 5.095560 7.505668 4.682152 19 O 10.251906 9.776145 6.724308 9.063076 6.654356 11 12 13 14 15 11 C 0.000000 12 H 1.080054 0.000000 13 C 3.035388 2.868986 0.000000 14 H 4.094661 3.851992 1.079870 0.000000 15 H 2.875170 2.465172 1.080885 1.804048 0.000000 16 H 1.080390 1.800306 4.094535 5.162437 3.854196 17 S 4.326300 4.019099 6.795181 7.747299 6.105508 18 O 3.418555 3.188100 5.780109 6.760790 5.045665 19 O 5.373664 5.212850 8.047299 9.023397 7.423774 16 17 18 19 16 H 0.000000 17 S 3.668455 0.000000 18 O 2.826917 1.405134 0.000000 19 O 4.561128 1.404271 2.630920 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 -4.135063 0.769759 -0.417535 2 6 0 -3.758996 -0.516107 -0.566437 3 6 0 -2.456328 -0.986734 -0.052602 4 6 0 -1.966650 1.404755 0.506632 5 6 0 -3.243968 1.734078 0.228906 6 1 0 -5.096409 1.138166 -0.769616 7 1 0 -4.392937 -1.257332 -1.048597 8 1 0 -1.277332 2.094948 0.989323 9 1 0 -3.658353 2.710009 0.472661 10 6 0 -1.432264 0.077236 0.145347 11 6 0 -0.121722 -0.130117 -0.049805 12 1 0 0.294226 -1.082443 -0.344047 13 6 0 -2.239157 -2.281576 0.268433 14 1 0 -2.976376 -3.059659 0.137228 15 1 0 -1.311341 -2.640621 0.690993 16 1 0 0.630891 0.633005 0.086067 17 16 0 4.202872 -0.163671 -0.166558 18 8 0 3.185944 -0.354904 0.784066 19 8 0 5.147377 0.811765 -0.524905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2955135 0.2584700 0.2387816 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 299.9953666755 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000930 -0.000036 0.000118 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117692192343E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001412018 -0.000154776 0.000199554 2 6 0.001131755 0.001620981 -0.000105276 3 6 0.006082867 0.000633156 0.010553094 4 6 -0.000699640 -0.001156232 0.000427445 5 6 0.001034839 0.000541343 0.000664883 6 1 0.000007517 0.000180271 0.000219757 7 1 -0.000225158 0.000584409 0.000353937 8 1 0.000104291 -0.000420209 -0.000323470 9 1 0.000194067 -0.000172542 -0.000160319 10 6 0.000729178 -0.001179502 0.000973006 11 6 -0.001786360 0.000805380 0.001465307 12 1 -0.000219042 -0.000063286 0.000053530 13 6 -0.006601203 -0.001270172 -0.012508103 14 1 -0.000243227 0.000353708 -0.001149665 15 1 -0.000910689 -0.000419809 -0.000731172 16 1 -0.000083559 0.000342281 0.000350834 17 16 0.000211198 0.000244677 0.000116377 18 8 -0.000139227 -0.000472644 -0.000400933 19 8 0.000000376 0.000002966 0.000001215 ------------------------------------------------------------------- Cartesian Forces: Max 0.012508103 RMS 0.002561229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016349401 RMS 0.001934744 Search for a local minimum. Step number 68 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 68 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 ITU= -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01163112 RMS(Int)= 0.00001076 Iteration 2 RMS(Cart)= 0.00001902 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54731 -0.00154 0.00000 -0.00471 -0.00471 2.54260 R2 2.76562 -0.00064 0.00000 -0.00197 -0.00197 2.76365 R3 2.05613 -0.00012 0.00000 -0.00038 -0.00038 2.05575 R4 2.79172 -0.00286 0.00000 -0.00874 -0.00874 2.78298 R5 2.05605 -0.00022 0.00000 -0.00067 -0.00067 2.05538 R6 2.81558 -0.00291 0.00000 -0.00890 -0.00889 2.80668 R7 2.55417 -0.01635 0.00000 -0.05000 -0.05000 2.50417 R8 2.54737 -0.00162 0.00000 -0.00496 -0.00496 2.54241 R9 2.05669 -0.00012 0.00000 -0.00038 -0.00038 2.05631 R10 2.78912 -0.00096 0.00000 -0.00293 -0.00293 2.78619 R11 2.05587 -0.00012 0.00000 -0.00035 -0.00035 2.05552 R12 2.53435 -0.00217 0.00000 -0.00664 -0.00664 2.52771 R13 2.04101 -0.00014 0.00000 -0.00042 -0.00042 2.04058 R14 2.04164 -0.00011 0.00000 -0.00035 -0.00035 2.04129 R15 6.02464 -0.00001 0.00000 -0.00003 -0.00003 6.02461 R16 2.04066 -0.00106 0.00000 -0.00324 -0.00324 2.03742 R17 2.04258 -0.00108 0.00000 -0.00329 -0.00329 2.03929 R18 2.65532 0.00000 0.00000 0.00000 0.00000 2.65532 R19 2.65369 0.00000 0.00000 0.00000 0.00000 2.65369 A1 2.10305 -0.00008 0.00000 -0.00023 -0.00023 2.10281 A2 2.13381 -0.00002 0.00000 -0.00005 -0.00005 2.13376 A3 2.04631 0.00009 0.00000 0.00028 0.00028 2.04660 A4 2.10769 -0.00014 0.00000 -0.00043 -0.00043 2.10726 A5 2.13681 0.00015 0.00000 0.00046 0.00046 2.13727 A6 2.03855 -0.00001 0.00000 -0.00002 -0.00002 2.03853 A7 2.00952 0.00095 0.00000 0.00292 0.00292 2.01244 A8 2.12879 -0.00045 0.00000 -0.00137 -0.00137 2.12742 A9 2.14375 -0.00050 0.00000 -0.00154 -0.00154 2.14222 A10 2.13719 0.00007 0.00000 0.00022 0.00022 2.13741 A11 2.10875 -0.00018 0.00000 -0.00055 -0.00055 2.10820 A12 2.03715 0.00011 0.00000 0.00033 0.00033 2.03749 A13 2.10247 -0.00016 0.00000 -0.00048 -0.00048 2.10199 A14 2.04669 0.00012 0.00000 0.00038 0.00038 2.04707 A15 2.13402 0.00003 0.00000 0.00010 0.00010 2.13412 A16 2.01082 -0.00002 0.00000 -0.00007 -0.00007 2.01075 A17 2.14350 -0.00021 0.00000 -0.00064 -0.00064 2.14286 A18 2.12762 0.00024 0.00000 0.00072 0.00072 2.12834 A19 2.15593 -0.00006 0.00000 -0.00019 -0.00019 2.15574 A20 2.15702 -0.00002 0.00000 -0.00006 -0.00006 2.15696 A21 1.97012 0.00008 0.00000 0.00025 0.00025 1.97036 A22 1.62252 -0.00014 0.00000 -0.00042 -0.00042 1.62209 A23 2.15522 -0.00042 0.00000 -0.00128 -0.00128 2.15394 A24 2.15197 -0.00042 0.00000 -0.00129 -0.00129 2.15068 A25 1.97596 0.00084 0.00000 0.00257 0.00257 1.97853 A26 2.42485 0.00000 0.00000 -0.00001 -0.00001 2.42484 A27 2.03544 0.00077 0.00000 0.00237 0.00237 2.03781 D1 0.02604 -0.00018 0.00000 -0.00055 -0.00055 0.02549 D2 -3.13336 -0.00014 0.00000 -0.00042 -0.00042 -3.13378 D3 -3.12097 -0.00012 0.00000 -0.00035 -0.00035 -3.12133 D4 0.00281 -0.00008 0.00000 -0.00023 -0.00023 0.00258 D5 0.17076 -0.00031 0.00000 -0.00096 -0.00096 0.16981 D6 -2.96678 -0.00023 0.00000 -0.00069 -0.00069 -2.96747 D7 -2.96567 -0.00037 0.00000 -0.00114 -0.00114 -2.96681 D8 0.17997 -0.00029 0.00000 -0.00087 -0.00087 0.17910 D9 -0.38359 0.00051 0.00000 0.00156 0.00156 -0.38203 D10 2.70841 0.00059 0.00000 0.00182 0.00182 2.71023 D11 2.77484 0.00047 0.00000 0.00144 0.00144 2.77628 D12 -0.41634 0.00055 0.00000 0.00170 0.00170 -0.41465 D13 0.54218 -0.00064 0.00000 -0.00195 -0.00195 0.54022 D14 -2.54667 -0.00069 0.00000 -0.00212 -0.00212 -2.54879 D15 -2.54935 -0.00073 0.00000 -0.00222 -0.00222 -2.55157 D16 0.64499 -0.00078 0.00000 -0.00238 -0.00238 0.64260 D17 0.04416 -0.00009 0.00000 -0.00027 -0.00027 0.04389 D18 -3.08775 -0.00008 0.00000 -0.00026 -0.00025 -3.08801 D19 3.13233 0.00004 0.00000 0.00013 0.00013 3.13246 D20 0.00041 0.00005 0.00000 0.00015 0.00015 0.00055 D21 -3.13791 0.00012 0.00000 0.00035 0.00035 -3.13756 D22 -0.00057 0.00002 0.00000 0.00007 0.00007 -0.00050 D23 0.01870 0.00007 0.00000 0.00020 0.00020 0.01890 D24 -3.12715 -0.00003 0.00000 -0.00008 -0.00008 -3.12723 D25 -0.37682 0.00058 0.00000 0.00179 0.00179 -0.37503 D26 2.71256 0.00062 0.00000 0.00190 0.00190 2.71446 D27 2.77896 0.00054 0.00000 0.00164 0.00164 2.78060 D28 -0.41485 0.00058 0.00000 0.00176 0.00176 -0.41309 D29 -0.02242 0.00010 0.00000 0.00030 0.00030 -0.02212 D30 3.13710 0.00011 0.00000 0.00033 0.00033 3.13743 D31 -3.10780 0.00005 0.00000 0.00015 0.00015 -3.10765 D32 0.05172 0.00006 0.00000 0.00018 0.00018 0.05190 D33 -2.75482 -0.00071 0.00000 -0.00218 -0.00218 -2.75700 D34 0.37056 -0.00072 0.00000 -0.00221 -0.00221 0.36835 D35 -1.93722 -0.00045 0.00000 -0.00138 -0.00138 -1.93860 D36 2.18913 0.00000 0.00000 0.00001 0.00001 2.18914 Item Value Threshold Converged? Maximum Force 0.016349 0.000450 NO RMS Force 0.001935 0.000300 NO Maximum Displacement 0.052968 0.001800 NO RMS Displacement 0.011628 0.001200 NO Predicted change in Energy=-2.273971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.446083 -1.044066 0.392448 2 6 0 -2.507017 -1.371505 1.298689 3 6 0 -1.284157 -0.563322 1.441061 4 6 0 -2.064977 0.730033 -0.549554 5 6 0 -3.254884 0.104840 -0.492003 6 1 0 -4.366674 -1.612467 0.279019 7 1 0 -2.612712 -2.222937 1.967190 8 1 0 -1.887298 1.589598 -1.192715 9 1 0 -4.108233 0.424343 -1.086041 10 6 0 -0.924576 0.257981 0.256966 11 6 0 0.341923 0.504392 -0.095810 12 1 0 1.195989 0.145381 0.458911 13 6 0 -0.592725 -0.532844 2.571111 14 1 0 -0.848687 -1.118050 3.439693 15 1 0 0.278194 0.087952 2.714861 16 1 0 0.618210 1.096492 -0.956001 17 16 0 4.124203 1.956473 -1.618947 18 8 0 3.121103 2.388688 -0.734989 19 8 0 4.579539 2.229915 -2.918898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345487 0.000000 3 C 2.450435 1.472690 0.000000 4 C 2.437673 2.833349 2.498999 0.000000 5 C 1.462462 2.438336 2.840237 1.345384 0.000000 6 H 1.087857 2.134506 3.457306 3.386983 2.186251 7 H 2.136366 1.087659 2.190022 3.918424 3.446529 8 H 3.446555 3.919092 3.454797 1.088153 2.136772 9 H 2.186457 3.387610 3.916265 2.134516 1.087734 10 C 2.841070 2.498906 1.485233 1.474389 2.452498 11 C 4.121299 3.685115 2.479137 2.459668 3.640554 12 H 4.792498 4.088816 2.760072 3.463051 4.551500 13 C 3.626234 2.446819 1.325149 3.674362 4.108090 14 H 4.004703 2.719962 2.119407 4.561674 4.769013 15 H 4.532693 3.448616 2.118410 4.069290 4.771468 16 H 4.787356 4.576208 3.481363 2.738427 4.024864 17 S 8.387979 7.972523 6.705474 6.399509 7.690870 18 O 7.495522 7.067576 5.732004 5.448022 6.777036 19 O 9.278716 8.998752 7.822681 7.212006 8.472541 6 7 8 9 10 6 H 0.000000 7 H 2.509776 0.000000 8 H 4.308890 5.004663 0.000000 9 H 2.465517 4.308932 2.510329 0.000000 10 C 3.917538 3.453929 2.191259 3.459337 0.000000 11 C 5.176145 4.519310 2.711144 4.559698 1.337606 12 H 5.836575 4.731811 3.784216 5.531678 2.133133 13 C 4.545543 2.702125 4.510773 5.162341 2.467954 14 H 4.755054 2.549672 5.465279 5.786699 3.468280 15 H 5.513578 3.775785 4.713114 5.813841 2.741680 16 H 5.806273 5.477455 2.564519 4.775767 2.134146 17 S 9.403968 8.701373 6.037750 8.390734 5.647486 18 O 8.550103 7.838718 5.092361 7.499679 4.678825 19 O 10.248186 9.768840 6.723815 9.060730 6.653565 11 12 13 14 15 11 C 0.000000 12 H 1.079830 0.000000 13 C 3.010298 2.849715 0.000000 14 H 4.068126 3.829101 1.078154 0.000000 15 H 2.842069 2.436176 1.079144 1.802687 0.000000 16 H 1.080206 1.800116 4.069597 5.135962 3.822040 17 S 4.328295 4.021441 6.782529 7.731246 6.088108 18 O 3.418035 3.188085 5.766989 6.744213 5.027622 19 O 5.376304 5.215677 8.032768 9.005897 7.404648 16 17 18 19 16 H 0.000000 17 S 3.670294 0.000000 18 O 2.825437 1.405134 0.000000 19 O 4.563961 1.404270 2.630913 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 -4.131905 0.760359 -0.417439 2 6 0 -3.753521 -0.522695 -0.562131 3 6 0 -2.452894 -0.986209 -0.049940 4 6 0 -1.967560 1.402197 0.502293 5 6 0 -3.242988 1.728078 0.224543 6 1 0 -5.094382 1.125074 -0.769651 7 1 0 -4.385687 -1.267265 -1.040652 8 1 0 -1.279010 2.094724 0.982277 9 1 0 -3.658709 2.704038 0.465052 10 6 0 -1.432717 0.075379 0.145476 11 6 0 -0.125479 -0.132247 -0.047417 12 1 0 0.290237 -1.085314 -0.338751 13 6 0 -2.236960 -2.254700 0.266797 14 1 0 -2.972304 -3.032445 0.137190 15 1 0 -1.309021 -2.609132 0.688531 16 1 0 0.627021 0.630949 0.087198 17 16 0 4.201083 -0.164854 -0.165465 18 8 0 3.182540 -0.352209 0.784204 19 8 0 5.146044 0.809216 -0.526311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3222079 0.2587978 0.2393067 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 300.5118791700 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001151 0.000043 -0.000063 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116421759620E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001360955 -0.000547042 -0.001202920 2 6 -0.001645805 -0.001859783 0.000108520 3 6 -0.009025709 -0.000259760 -0.014444432 4 6 0.000924893 0.001036353 -0.000734666 5 6 -0.001828608 -0.000029708 -0.000015143 6 1 -0.000289625 0.000102537 0.000123077 7 1 -0.000432809 0.000084113 0.000562460 8 1 0.000176013 -0.000164621 -0.000499706 9 1 -0.000075351 -0.000159339 -0.000280591 10 6 -0.001777027 0.000224469 -0.002089472 11 6 0.002562644 0.001811432 -0.000135442 12 1 0.000212184 -0.000091082 0.000026833 13 6 0.010731352 -0.000517943 0.016101490 14 1 0.000308532 -0.000435154 0.001592786 15 1 0.001263681 0.000529088 0.001012335 16 1 0.000188115 0.000502691 0.000156608 17 16 0.000210708 0.000242930 0.000112031 18 8 -0.000143026 -0.000472111 -0.000395476 19 8 0.000000794 0.000002931 0.000001708 ------------------------------------------------------------------- Cartesian Forces: Max 0.016101490 RMS 0.003518215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022362435 RMS 0.002635183 Search for a local minimum. Step number 69 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 69 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 ITU= 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01195743 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54260 0.00213 0.00000 0.00477 0.00477 2.54737 R2 2.76365 0.00084 0.00000 0.00187 0.00187 2.76552 R3 2.05575 0.00018 0.00000 0.00040 0.00040 2.05615 R4 2.78298 0.00389 0.00000 0.00869 0.00869 2.79167 R5 2.05538 0.00032 0.00000 0.00072 0.00072 2.05610 R6 2.80668 0.00401 0.00000 0.00896 0.00896 2.81564 R7 2.50417 0.02236 0.00000 0.05000 0.05000 2.55417 R8 2.54241 0.00224 0.00000 0.00501 0.00501 2.54742 R9 2.05631 0.00019 0.00000 0.00043 0.00043 2.05675 R10 2.78619 0.00133 0.00000 0.00298 0.00298 2.78917 R11 2.05552 0.00017 0.00000 0.00037 0.00037 2.05589 R12 2.52771 0.00330 0.00000 0.00738 0.00738 2.53509 R13 2.04058 0.00020 0.00000 0.00044 0.00044 2.04102 R14 2.04129 0.00020 0.00000 0.00044 0.00044 2.04174 R15 6.02461 -0.00001 0.00000 -0.00003 -0.00003 6.02458 R16 2.03742 0.00145 0.00000 0.00323 0.00323 2.04065 R17 2.03929 0.00146 0.00000 0.00326 0.00326 2.04255 R18 2.65532 0.00000 0.00000 0.00001 0.00001 2.65533 R19 2.65369 0.00000 0.00000 0.00000 0.00000 2.65368 A1 2.10281 0.00014 0.00000 0.00030 0.00030 2.10312 A2 2.13376 -0.00001 0.00000 -0.00002 -0.00002 2.13374 A3 2.04660 -0.00013 0.00000 -0.00028 -0.00028 2.04631 A4 2.10726 0.00033 0.00000 0.00074 0.00074 2.10801 A5 2.13727 -0.00030 0.00000 -0.00067 -0.00067 2.13660 A6 2.03853 -0.00004 0.00000 -0.00008 -0.00008 2.03845 A7 2.01244 -0.00109 0.00000 -0.00244 -0.00243 2.01000 A8 2.12742 0.00044 0.00000 0.00098 0.00098 2.12840 A9 2.14222 0.00065 0.00000 0.00145 0.00145 2.14367 A10 2.13741 -0.00019 0.00000 -0.00042 -0.00042 2.13699 A11 2.10820 0.00038 0.00000 0.00084 0.00084 2.10904 A12 2.03749 -0.00019 0.00000 -0.00042 -0.00042 2.03706 A13 2.10199 0.00024 0.00000 0.00054 0.00054 2.10253 A14 2.04707 -0.00017 0.00000 -0.00038 -0.00038 2.04669 A15 2.13412 -0.00007 0.00000 -0.00016 -0.00016 2.13396 A16 2.01075 0.00022 0.00000 0.00050 0.00050 2.01125 A17 2.14286 0.00027 0.00000 0.00060 0.00060 2.14345 A18 2.12834 -0.00048 0.00000 -0.00108 -0.00108 2.12726 A19 2.15574 0.00017 0.00000 0.00038 0.00038 2.15612 A20 2.15696 0.00007 0.00000 0.00015 0.00015 2.15711 A21 1.97036 -0.00024 0.00000 -0.00053 -0.00053 1.96983 A22 1.62209 -0.00015 0.00000 -0.00034 -0.00034 1.62176 A23 2.15394 0.00056 0.00000 0.00126 0.00126 2.15520 A24 2.15068 0.00062 0.00000 0.00138 0.00138 2.15205 A25 1.97853 -0.00118 0.00000 -0.00263 -0.00263 1.97590 A26 2.42484 0.00000 0.00000 -0.00001 -0.00001 2.42483 A27 2.03781 0.00077 0.00000 0.00172 0.00172 2.03953 D1 0.02549 0.00013 0.00000 0.00029 0.00029 0.02578 D2 -3.13378 0.00001 0.00000 0.00001 0.00001 -3.13377 D3 -3.12133 0.00014 0.00000 0.00030 0.00030 -3.12103 D4 0.00258 0.00001 0.00000 0.00003 0.00002 0.00261 D5 0.16981 -0.00010 0.00000 -0.00023 -0.00023 0.16957 D6 -2.96747 -0.00023 0.00000 -0.00051 -0.00051 -2.96798 D7 -2.96681 -0.00011 0.00000 -0.00025 -0.00025 -2.96706 D8 0.17910 -0.00023 0.00000 -0.00052 -0.00052 0.17857 D9 -0.38203 0.00046 0.00000 0.00102 0.00102 -0.38100 D10 2.71023 0.00046 0.00000 0.00103 0.00103 2.71126 D11 2.77628 0.00058 0.00000 0.00129 0.00129 2.77758 D12 -0.41465 0.00058 0.00000 0.00130 0.00130 -0.41335 D13 0.54022 -0.00070 0.00000 -0.00157 -0.00157 0.53865 D14 -2.54879 -0.00080 0.00000 -0.00178 -0.00178 -2.55057 D15 -2.55157 -0.00070 0.00000 -0.00156 -0.00156 -2.55313 D16 0.64260 -0.00079 0.00000 -0.00177 -0.00177 0.64083 D17 0.04389 0.00000 0.00000 0.00001 0.00001 0.04390 D18 -3.08801 0.00002 0.00000 0.00003 0.00003 -3.08797 D19 3.13246 -0.00004 0.00000 -0.00009 -0.00009 3.13236 D20 0.00055 -0.00003 0.00000 -0.00007 -0.00007 0.00049 D21 -3.13756 -0.00016 0.00000 -0.00036 -0.00035 -3.13791 D22 -0.00050 -0.00003 0.00000 -0.00006 -0.00006 -0.00056 D23 0.01890 -0.00005 0.00000 -0.00011 -0.00011 0.01879 D24 -3.12723 0.00008 0.00000 0.00018 0.00018 -3.12705 D25 -0.37503 0.00021 0.00000 0.00048 0.00048 -0.37455 D26 2.71446 0.00033 0.00000 0.00074 0.00075 2.71521 D27 2.78060 0.00032 0.00000 0.00071 0.00071 2.78132 D28 -0.41309 0.00044 0.00000 0.00098 0.00098 -0.41211 D29 -0.02212 0.00017 0.00000 0.00038 0.00038 -0.02174 D30 3.13743 0.00017 0.00000 0.00037 0.00037 3.13780 D31 -3.10765 0.00005 0.00000 0.00010 0.00010 -3.10755 D32 0.05190 0.00004 0.00000 0.00009 0.00009 0.05199 D33 -2.75700 -0.00072 0.00000 -0.00161 -0.00161 -2.75861 D34 0.36835 -0.00071 0.00000 -0.00159 -0.00159 0.36676 D35 -1.93860 -0.00045 0.00000 -0.00100 -0.00100 -1.93959 D36 2.18914 0.00001 0.00000 0.00001 0.00001 2.18915 Item Value Threshold Converged? Maximum Force 0.022362 0.000450 NO RMS Force 0.002635 0.000300 NO Maximum Displacement 0.051904 0.001800 NO RMS Displacement 0.011962 0.001200 NO Predicted change in Energy=-2.134780D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.453328 -1.044342 0.386027 2 6 0 -2.514709 -1.373963 1.295684 3 6 0 -1.286904 -0.565590 1.441999 4 6 0 -2.066180 0.730631 -0.554557 5 6 0 -3.258996 0.105121 -0.498653 6 1 0 -4.374736 -1.611455 0.270769 7 1 0 -2.623624 -2.225802 1.963770 8 1 0 -1.887143 1.589923 -1.198094 9 1 0 -4.111153 0.425207 -1.094442 10 6 0 -0.925513 0.258319 0.254314 11 6 0 0.344620 0.506551 -0.098942 12 1 0 1.199197 0.148255 0.455908 13 6 0 -0.582844 -0.536683 2.595389 14 1 0 -0.839891 -1.122836 3.465137 15 1 0 0.290310 0.083229 2.742327 16 1 0 0.620981 1.099120 -0.959082 17 16 0 4.126745 1.960342 -1.625311 18 8 0 3.122480 2.391019 -0.741918 19 8 0 4.581825 2.233853 -2.925336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348010 0.000000 3 C 2.457168 1.477288 0.000000 4 C 2.441190 2.837937 2.504734 0.000000 5 C 1.463452 2.441577 2.846951 1.348035 0.000000 6 H 1.088069 2.136949 3.464148 3.390570 2.187127 7 H 2.138581 1.088040 2.194395 3.923418 3.449700 8 H 3.449888 3.923951 3.460724 1.088383 2.139119 9 H 2.187258 3.390922 3.923213 2.136979 1.087930 10 C 2.846774 2.504863 1.489975 1.475964 2.456739 11 C 4.130966 3.695549 2.487138 2.463687 3.647871 12 H 4.803453 4.100667 2.768149 3.467403 4.559444 13 C 3.657687 2.474343 1.351608 3.705203 4.140869 14 H 4.039447 2.752200 2.145561 4.593154 4.803289 15 H 4.564909 3.476250 2.144626 4.103854 4.806454 16 H 4.796222 4.586138 3.489481 2.742309 4.031656 17 S 8.398280 7.984905 6.715379 6.403984 7.698075 18 O 7.504347 7.078475 5.740531 5.451072 6.782900 19 O 9.288454 9.010779 7.832782 7.216386 8.479313 6 7 8 9 10 6 H 0.000000 7 H 2.511984 0.000000 8 H 4.312134 5.009944 0.000000 9 H 2.466024 4.311989 2.512673 0.000000 10 C 3.923450 3.460733 2.192576 3.463423 0.000000 11 C 5.186035 4.531116 2.713411 4.566350 1.341510 12 H 5.848041 4.745920 3.786769 5.538963 2.137088 13 C 4.575744 2.723389 4.540282 5.195099 2.496014 14 H 4.789349 2.579213 5.495591 5.821285 3.496327 15 H 5.544655 3.798524 4.747457 5.848985 2.774724 16 H 5.815234 5.488682 2.566846 4.781796 2.137971 17 S 9.414246 8.716236 6.040412 8.396513 5.652891 18 O 8.558831 7.851974 5.093739 7.504275 4.682642 19 O 10.257751 9.783167 6.726482 9.065939 6.659105 11 12 13 14 15 11 C 0.000000 12 H 1.080063 0.000000 13 C 3.034461 2.867437 0.000000 14 H 4.093975 3.850845 1.079865 0.000000 15 H 2.873145 2.461304 1.080870 1.803995 0.000000 16 H 1.080442 1.800188 4.093814 5.161875 3.852507 17 S 4.329870 4.023141 6.799241 7.751523 6.108850 18 O 3.417769 3.188071 5.782602 6.763643 5.048470 19 O 5.378287 5.217729 8.051589 9.027763 7.427293 16 17 18 19 16 H 0.000000 17 S 3.670959 0.000000 18 O 2.823767 1.405138 0.000000 19 O 4.565310 1.404269 2.630913 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 -4.136753 0.770431 -0.416401 2 6 0 -3.761590 -0.515864 -0.564154 3 6 0 -2.458220 -0.986762 -0.052428 4 6 0 -1.966816 1.405372 0.504267 5 6 0 -3.244126 1.735256 0.227044 6 1 0 -5.098646 1.138714 -0.767149 7 1 0 -4.397093 -1.257393 -1.043841 8 1 0 -1.276542 2.096161 0.984799 9 1 0 -3.657329 2.712126 0.469078 10 6 0 -1.433568 0.076706 0.145433 11 6 0 -0.122522 -0.132158 -0.047398 12 1 0 0.293189 -1.085087 -0.340052 13 6 0 -2.240847 -2.282039 0.266711 14 1 0 -2.978401 -3.059804 0.135552 15 1 0 -1.312577 -2.641847 0.687583 16 1 0 0.630708 0.630333 0.089005 17 16 0 4.205610 -0.164072 -0.165819 18 8 0 3.185715 -0.351988 0.782292 19 8 0 5.150982 0.810275 -0.524831 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2966722 0.2582245 0.2385435 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 299.9654110599 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000932 -0.000035 0.000122 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118017744411E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001435230 -0.000149501 0.000224253 2 6 0.001113983 0.001628503 -0.000136172 3 6 0.006083624 0.000644236 0.010450093 4 6 -0.000659770 -0.001175597 0.000461993 5 6 0.001068434 0.000542953 0.000671735 6 1 0.000012500 0.000179414 0.000217728 7 1 -0.000217427 0.000578769 0.000340224 8 1 0.000104819 -0.000422676 -0.000313560 9 1 0.000196513 -0.000171147 -0.000155900 10 6 0.001102612 -0.001108329 0.000858619 11 6 -0.002193007 0.000720804 0.001565275 12 1 -0.000257172 -0.000062269 0.000058747 13 6 -0.006592300 -0.001233133 -0.012453270 14 1 -0.000241808 0.000351828 -0.001145025 15 1 -0.000909726 -0.000413946 -0.000728174 16 1 -0.000111403 0.000318350 0.000366509 17 16 0.000209488 0.000243703 0.000115894 18 8 -0.000144931 -0.000474984 -0.000400452 19 8 0.000000341 0.000003021 0.000001484 ------------------------------------------------------------------- Cartesian Forces: Max 0.012453270 RMS 0.002556180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016286949 RMS 0.001938475 Search for a local minimum. Step number 70 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 70 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 ITU= 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01174218 RMS(Int)= 0.00001079 Iteration 2 RMS(Cart)= 0.00001916 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54737 -0.00158 0.00000 -0.00486 -0.00486 2.54251 R2 2.76552 -0.00066 0.00000 -0.00203 -0.00203 2.76350 R3 2.05615 -0.00013 0.00000 -0.00039 -0.00039 2.05576 R4 2.79167 -0.00287 0.00000 -0.00881 -0.00881 2.78286 R5 2.05610 -0.00022 0.00000 -0.00068 -0.00068 2.05541 R6 2.81564 -0.00298 0.00000 -0.00916 -0.00916 2.80649 R7 2.55417 -0.01629 0.00000 -0.05000 -0.05000 2.50417 R8 2.54742 -0.00166 0.00000 -0.00509 -0.00510 2.54232 R9 2.05675 -0.00013 0.00000 -0.00040 -0.00040 2.05634 R10 2.78917 -0.00104 0.00000 -0.00321 -0.00321 2.78596 R11 2.05589 -0.00012 0.00000 -0.00037 -0.00037 2.05553 R12 2.53509 -0.00267 0.00000 -0.00821 -0.00821 2.52687 R13 2.04102 -0.00017 0.00000 -0.00052 -0.00052 2.04050 R14 2.04174 -0.00015 0.00000 -0.00045 -0.00045 2.04129 R15 6.02458 -0.00002 0.00000 -0.00005 -0.00005 6.02453 R16 2.04065 -0.00106 0.00000 -0.00324 -0.00324 2.03741 R17 2.04255 -0.00107 0.00000 -0.00329 -0.00329 2.03926 R18 2.65533 0.00000 0.00000 0.00000 0.00000 2.65533 R19 2.65368 0.00000 0.00000 0.00000 0.00000 2.65368 A1 2.10312 -0.00008 0.00000 -0.00025 -0.00025 2.10287 A2 2.13374 -0.00002 0.00000 -0.00005 -0.00005 2.13370 A3 2.04631 0.00010 0.00000 0.00029 0.00029 2.04661 A4 2.10801 -0.00015 0.00000 -0.00046 -0.00046 2.10755 A5 2.13660 0.00015 0.00000 0.00047 0.00047 2.13707 A6 2.03845 0.00000 0.00000 -0.00001 -0.00001 2.03844 A7 2.01000 0.00094 0.00000 0.00289 0.00289 2.01290 A8 2.12840 -0.00043 0.00000 -0.00133 -0.00133 2.12707 A9 2.14367 -0.00051 0.00000 -0.00155 -0.00155 2.14212 A10 2.13699 0.00008 0.00000 0.00024 0.00024 2.13723 A11 2.10904 -0.00019 0.00000 -0.00057 -0.00057 2.10847 A12 2.03706 0.00011 0.00000 0.00033 0.00033 2.03740 A13 2.10253 -0.00016 0.00000 -0.00049 -0.00049 2.10204 A14 2.04669 0.00013 0.00000 0.00039 0.00039 2.04708 A15 2.13396 0.00003 0.00000 0.00010 0.00010 2.13406 A16 2.01125 0.00000 0.00000 0.00001 0.00001 2.01125 A17 2.14345 -0.00022 0.00000 -0.00069 -0.00069 2.14276 A18 2.12726 0.00022 0.00000 0.00069 0.00069 2.12795 A19 2.15612 -0.00008 0.00000 -0.00023 -0.00023 2.15589 A20 2.15711 -0.00003 0.00000 -0.00010 -0.00010 2.15701 A21 1.96983 0.00011 0.00000 0.00033 0.00033 1.97016 A22 1.62176 -0.00017 0.00000 -0.00051 -0.00051 1.62125 A23 2.15520 -0.00042 0.00000 -0.00128 -0.00128 2.15392 A24 2.15205 -0.00042 0.00000 -0.00130 -0.00130 2.15076 A25 1.97590 0.00084 0.00000 0.00257 0.00257 1.97847 A26 2.42483 0.00000 0.00000 -0.00001 -0.00001 2.42481 A27 2.03953 0.00077 0.00000 0.00236 0.00236 2.04189 D1 0.02578 -0.00017 0.00000 -0.00053 -0.00053 0.02525 D2 -3.13377 -0.00013 0.00000 -0.00040 -0.00040 -3.13417 D3 -3.12103 -0.00012 0.00000 -0.00035 -0.00035 -3.12138 D4 0.00261 -0.00007 0.00000 -0.00022 -0.00022 0.00239 D5 0.16957 -0.00031 0.00000 -0.00095 -0.00095 0.16862 D6 -2.96798 -0.00023 0.00000 -0.00070 -0.00070 -2.96868 D7 -2.96706 -0.00037 0.00000 -0.00112 -0.00112 -2.96818 D8 0.17857 -0.00028 0.00000 -0.00087 -0.00087 0.17771 D9 -0.38100 0.00050 0.00000 0.00155 0.00155 -0.37945 D10 2.71126 0.00059 0.00000 0.00181 0.00181 2.71307 D11 2.77758 0.00046 0.00000 0.00142 0.00142 2.77899 D12 -0.41335 0.00055 0.00000 0.00168 0.00168 -0.41167 D13 0.53865 -0.00062 0.00000 -0.00192 -0.00192 0.53673 D14 -2.55057 -0.00068 0.00000 -0.00208 -0.00208 -2.55265 D15 -2.55313 -0.00071 0.00000 -0.00219 -0.00219 -2.55532 D16 0.64083 -0.00077 0.00000 -0.00236 -0.00236 0.63847 D17 0.04390 -0.00009 0.00000 -0.00027 -0.00027 0.04364 D18 -3.08797 -0.00008 0.00000 -0.00025 -0.00025 -3.08823 D19 3.13236 0.00005 0.00000 0.00014 0.00014 3.13250 D20 0.00049 0.00005 0.00000 0.00016 0.00016 0.00064 D21 -3.13791 0.00011 0.00000 0.00034 0.00033 -3.13758 D22 -0.00056 0.00002 0.00000 0.00007 0.00007 -0.00050 D23 0.01879 0.00006 0.00000 0.00018 0.00018 0.01897 D24 -3.12705 -0.00003 0.00000 -0.00009 -0.00009 -3.12713 D25 -0.37455 0.00058 0.00000 0.00177 0.00177 -0.37278 D26 2.71521 0.00061 0.00000 0.00189 0.00189 2.71709 D27 2.78132 0.00053 0.00000 0.00162 0.00162 2.78294 D28 -0.41211 0.00057 0.00000 0.00174 0.00174 -0.41037 D29 -0.02174 0.00009 0.00000 0.00028 0.00028 -0.02146 D30 3.13780 0.00010 0.00000 0.00030 0.00030 3.13810 D31 -3.10755 0.00004 0.00000 0.00013 0.00013 -3.10742 D32 0.05199 0.00005 0.00000 0.00015 0.00015 0.05214 D33 -2.75861 -0.00072 0.00000 -0.00220 -0.00220 -2.76081 D34 0.36676 -0.00072 0.00000 -0.00222 -0.00222 0.36453 D35 -1.93959 -0.00045 0.00000 -0.00138 -0.00138 -1.94097 D36 2.18915 0.00000 0.00000 0.00002 0.00002 2.18917 Item Value Threshold Converged? Maximum Force 0.016287 0.000450 NO RMS Force 0.001938 0.000300 NO Maximum Displacement 0.053230 0.001800 NO RMS Displacement 0.011739 0.001200 NO Predicted change in Energy=-2.243874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.447136 -1.043160 0.392990 2 6 0 -2.508672 -1.370301 1.299889 3 6 0 -1.284629 -0.563856 1.441303 4 6 0 -2.064259 0.728592 -0.550634 5 6 0 -3.254453 0.104032 -0.493226 6 1 0 -4.368461 -1.610558 0.280459 7 1 0 -2.615884 -2.220396 1.969880 8 1 0 -1.885709 1.586930 -1.195219 9 1 0 -4.106997 0.422880 -1.088772 10 6 0 -0.924755 0.257759 0.257644 11 6 0 0.341456 0.505965 -0.093230 12 1 0 1.195339 0.147945 0.462326 13 6 0 -0.592028 -0.535412 2.570689 14 1 0 -0.848103 -1.120899 3.439044 15 1 0 0.280024 0.083831 2.714159 16 1 0 0.618129 1.098831 -0.952767 17 16 0 4.125770 1.958662 -1.620509 18 8 0 3.119465 2.388152 -0.738860 19 8 0 4.582038 2.231899 -2.920175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345437 0.000000 3 C 2.450537 1.472628 0.000000 4 C 2.437597 2.833247 2.499211 0.000000 5 C 1.462379 2.438259 2.840543 1.345338 0.000000 6 H 1.087862 2.134427 3.457335 3.386988 2.186189 7 H 2.136223 1.087678 2.189922 3.918394 3.446393 8 H 3.446423 3.919038 3.455203 1.088170 2.136642 9 H 2.186392 3.387602 3.916720 2.134440 1.087737 10 C 2.841323 2.499129 1.485129 1.474268 2.452536 11 C 4.121847 3.685700 2.478600 2.458911 3.640345 12 H 4.793340 4.089777 2.759582 3.462400 4.551445 13 C 3.626544 2.446528 1.325149 3.675300 4.109133 14 H 4.004929 2.719499 2.119392 4.562584 4.770086 15 H 4.533173 3.448403 2.118443 4.070657 4.772867 16 H 4.788064 4.576893 3.480888 2.737515 4.024636 17 S 8.391306 7.976625 6.708965 6.401107 7.692732 18 O 7.495014 7.068125 5.732670 5.446151 6.775277 19 O 9.282817 9.003496 7.826653 7.214424 8.475169 6 7 8 9 10 6 H 0.000000 7 H 2.509497 0.000000 8 H 4.308783 5.004672 0.000000 9 H 2.465366 4.308791 2.510073 0.000000 10 C 3.917938 3.454406 2.191105 3.459302 0.000000 11 C 5.177126 4.520544 2.709822 4.559249 1.337164 12 H 5.837917 4.733621 3.782987 5.531389 2.132780 13 C 4.545607 2.701136 4.512207 5.163816 2.467794 14 H 4.754928 2.548016 5.466750 5.788330 3.468123 15 H 5.513825 3.774877 4.715182 5.815772 2.741571 16 H 5.807557 5.478866 2.562465 4.775168 2.133773 17 S 9.407709 8.706625 6.037959 8.391653 5.650516 18 O 8.549721 7.840294 5.089400 7.497099 4.678387 19 O 10.252803 9.774745 6.724821 9.062335 6.657366 11 12 13 14 15 11 C 0.000000 12 H 1.079785 0.000000 13 C 3.008708 2.847253 0.000000 14 H 4.066779 3.827070 1.078150 0.000000 15 H 2.839613 2.431596 1.079130 1.802638 0.000000 16 H 1.080205 1.799957 4.068166 5.134689 3.819802 17 S 4.331737 4.025460 6.785586 7.734480 6.090493 18 O 3.417133 3.188046 5.768494 6.746103 5.029479 19 O 5.380799 5.220528 8.036078 9.009292 7.407242 16 17 18 19 16 H 0.000000 17 S 3.672702 0.000000 18 O 2.822195 1.405139 0.000000 19 O 4.568054 1.404268 2.630906 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 -4.133019 0.761080 -0.416297 2 6 0 -3.755620 -0.522334 -0.559896 3 6 0 -2.454355 -0.986175 -0.049804 4 6 0 -1.967207 1.402654 0.499957 5 6 0 -3.242536 1.729184 0.222740 6 1 0 -5.096007 1.125748 -0.767175 7 1 0 -4.389353 -1.267147 -1.036006 8 1 0 -1.277645 2.095674 0.977808 9 1 0 -3.657006 2.706089 0.461575 10 6 0 -1.433676 0.074796 0.145554 11 6 0 -0.126764 -0.134262 -0.044931 12 1 0 0.288596 -1.087911 -0.334696 13 6 0 -2.238226 -2.255103 0.265042 14 1 0 -2.973901 -3.032532 0.135443 15 1 0 -1.309838 -2.610304 0.685102 16 1 0 0.626325 0.628256 0.090221 17 16 0 4.203205 -0.165262 -0.164734 18 8 0 3.181716 -0.349304 0.782422 19 8 0 5.149030 0.807714 -0.526262 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3235417 0.2586284 0.2391355 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 300.5027933958 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001133 0.000042 -0.000059 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116681891249E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001415830 -0.000545284 -0.001224805 2 6 -0.001630947 -0.001893258 0.000155256 3 6 -0.009095075 -0.000272472 -0.014400620 4 6 0.000877567 0.001093744 -0.000776894 5 6 -0.001881540 -0.000038761 -0.000037681 6 1 -0.000292815 0.000099129 0.000118221 7 1 -0.000426194 0.000072430 0.000556153 8 1 0.000172716 -0.000153439 -0.000500970 9 1 -0.000081478 -0.000158016 -0.000280578 10 6 -0.002267709 0.000127035 -0.001950533 11 6 0.003144130 0.001926396 -0.000307789 12 1 0.000265235 -0.000095156 0.000041722 13 6 0.010766104 -0.000538567 0.016155802 14 1 0.000312280 -0.000440323 0.001596026 15 1 0.001267637 0.000530126 0.001017217 16 1 0.000224755 0.000515731 0.000120978 17 16 0.000208496 0.000241900 0.000112527 18 8 -0.000148220 -0.000474334 -0.000395453 19 8 0.000000888 0.000003118 0.000001423 ------------------------------------------------------------------- Cartesian Forces: Max 0.016155802 RMS 0.003539084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022439450 RMS 0.002660517 Search for a local minimum. Step number 71 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 71 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 ITU= 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01211397 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54251 0.00221 0.00000 0.00492 0.00492 2.54743 R2 2.76350 0.00087 0.00000 0.00193 0.00193 2.76542 R3 2.05576 0.00018 0.00000 0.00041 0.00041 2.05617 R4 2.78286 0.00393 0.00000 0.00876 0.00876 2.79162 R5 2.05541 0.00033 0.00000 0.00073 0.00073 2.05614 R6 2.80649 0.00414 0.00000 0.00922 0.00922 2.81571 R7 2.50417 0.02244 0.00000 0.05000 0.05000 2.55417 R8 2.54232 0.00231 0.00000 0.00514 0.00514 2.54746 R9 2.05634 0.00020 0.00000 0.00045 0.00045 2.05680 R10 2.78596 0.00146 0.00000 0.00325 0.00325 2.78921 R11 2.05553 0.00017 0.00000 0.00038 0.00038 2.05591 R12 2.52687 0.00400 0.00000 0.00892 0.00892 2.53580 R13 2.04050 0.00024 0.00000 0.00054 0.00054 2.04104 R14 2.04129 0.00024 0.00000 0.00054 0.00054 2.04184 R15 6.02453 -0.00002 0.00000 -0.00004 -0.00004 6.02449 R16 2.03741 0.00145 0.00000 0.00323 0.00323 2.04064 R17 2.03926 0.00146 0.00000 0.00326 0.00326 2.04252 R18 2.65533 0.00000 0.00000 0.00001 0.00001 2.65534 R19 2.65368 0.00000 0.00000 0.00000 0.00000 2.65368 A1 2.10287 0.00014 0.00000 0.00032 0.00032 2.10319 A2 2.13370 -0.00001 0.00000 -0.00002 -0.00002 2.13367 A3 2.04661 -0.00013 0.00000 -0.00029 -0.00029 2.04631 A4 2.10755 0.00034 0.00000 0.00076 0.00076 2.10831 A5 2.13707 -0.00030 0.00000 -0.00067 -0.00067 2.13639 A6 2.03844 -0.00004 0.00000 -0.00009 -0.00009 2.03835 A7 2.01290 -0.00109 0.00000 -0.00242 -0.00242 2.01047 A8 2.12707 0.00043 0.00000 0.00095 0.00095 2.12802 A9 2.14212 0.00066 0.00000 0.00147 0.00147 2.14359 A10 2.13723 -0.00019 0.00000 -0.00043 -0.00043 2.13680 A11 2.10847 0.00038 0.00000 0.00085 0.00085 2.10932 A12 2.03740 -0.00019 0.00000 -0.00042 -0.00042 2.03697 A13 2.10204 0.00025 0.00000 0.00055 0.00055 2.10259 A14 2.04708 -0.00017 0.00000 -0.00039 -0.00039 2.04669 A15 2.13406 -0.00007 0.00000 -0.00016 -0.00016 2.13390 A16 2.01125 0.00018 0.00000 0.00041 0.00041 2.01166 A17 2.14276 0.00029 0.00000 0.00065 0.00065 2.14341 A18 2.12795 -0.00047 0.00000 -0.00105 -0.00105 2.12690 A19 2.15589 0.00019 0.00000 0.00043 0.00043 2.15631 A20 2.15701 0.00008 0.00000 0.00019 0.00019 2.15720 A21 1.97016 -0.00028 0.00000 -0.00061 -0.00061 1.96955 A22 1.62125 -0.00018 0.00000 -0.00039 -0.00039 1.62086 A23 2.15392 0.00056 0.00000 0.00126 0.00126 2.15518 A24 2.15076 0.00062 0.00000 0.00138 0.00138 2.15213 A25 1.97847 -0.00118 0.00000 -0.00263 -0.00263 1.97584 A26 2.42481 0.00000 0.00000 -0.00001 -0.00001 2.42481 A27 2.04189 0.00076 0.00000 0.00170 0.00170 2.04359 D1 0.02525 0.00013 0.00000 0.00029 0.00028 0.02554 D2 -3.13417 0.00000 0.00000 0.00001 0.00001 -3.13416 D3 -3.12138 0.00014 0.00000 0.00031 0.00030 -3.12108 D4 0.00239 0.00001 0.00000 0.00003 0.00003 0.00241 D5 0.16862 -0.00010 0.00000 -0.00021 -0.00022 0.16841 D6 -2.96868 -0.00022 0.00000 -0.00049 -0.00049 -2.96917 D7 -2.96818 -0.00010 0.00000 -0.00023 -0.00024 -2.96841 D8 0.17771 -0.00023 0.00000 -0.00051 -0.00051 0.17719 D9 -0.37945 0.00044 0.00000 0.00098 0.00098 -0.37847 D10 2.71307 0.00045 0.00000 0.00100 0.00100 2.71407 D11 2.77899 0.00056 0.00000 0.00125 0.00125 2.78025 D12 -0.41167 0.00057 0.00000 0.00127 0.00127 -0.41040 D13 0.53673 -0.00069 0.00000 -0.00154 -0.00154 0.53520 D14 -2.55265 -0.00078 0.00000 -0.00174 -0.00174 -2.55440 D15 -2.55532 -0.00069 0.00000 -0.00154 -0.00154 -2.55686 D16 0.63847 -0.00078 0.00000 -0.00174 -0.00174 0.63673 D17 0.04364 0.00000 0.00000 0.00001 0.00001 0.04365 D18 -3.08823 0.00002 0.00000 0.00004 0.00003 -3.08819 D19 3.13250 -0.00004 0.00000 -0.00008 -0.00008 3.13242 D20 0.00064 -0.00003 0.00000 -0.00006 -0.00006 0.00058 D21 -3.13758 -0.00016 0.00000 -0.00035 -0.00035 -3.13793 D22 -0.00050 -0.00003 0.00000 -0.00006 -0.00006 -0.00056 D23 0.01897 -0.00005 0.00000 -0.00010 -0.00010 0.01887 D24 -3.12713 0.00009 0.00000 0.00019 0.00019 -3.12694 D25 -0.37278 0.00021 0.00000 0.00046 0.00046 -0.37232 D26 2.71709 0.00032 0.00000 0.00072 0.00072 2.71781 D27 2.78294 0.00031 0.00000 0.00070 0.00070 2.78364 D28 -0.41037 0.00043 0.00000 0.00096 0.00096 -0.40941 D29 -0.02146 0.00016 0.00000 0.00036 0.00036 -0.02110 D30 3.13810 0.00015 0.00000 0.00034 0.00034 3.13844 D31 -3.10742 0.00004 0.00000 0.00009 0.00009 -3.10732 D32 0.05214 0.00003 0.00000 0.00008 0.00008 0.05222 D33 -2.76081 -0.00072 0.00000 -0.00161 -0.00161 -2.76243 D34 0.36453 -0.00071 0.00000 -0.00159 -0.00159 0.36294 D35 -1.94097 -0.00044 0.00000 -0.00099 -0.00099 -1.94196 D36 2.18917 0.00001 0.00000 0.00001 0.00001 2.18918 Item Value Threshold Converged? Maximum Force 0.022439 0.000450 NO RMS Force 0.002661 0.000300 NO Maximum Displacement 0.052468 0.001800 NO RMS Displacement 0.012118 0.001200 NO Predicted change in Energy=-2.103562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.454658 -1.043532 0.386604 2 6 0 -2.516606 -1.372870 1.296992 3 6 0 -1.287595 -0.566217 1.442416 4 6 0 -2.065703 0.729190 -0.555598 5 6 0 -3.258854 0.104254 -0.499841 6 1 0 -4.376792 -1.609659 0.272215 7 1 0 -2.627048 -2.223387 1.966550 8 1 0 -1.885831 1.587275 -1.200558 9 1 0 -4.110220 0.423672 -1.097135 10 6 0 -0.925796 0.258078 0.255082 11 6 0 0.344824 0.508262 -0.096471 12 1 0 1.199281 0.150969 0.459224 13 6 0 -0.582437 -0.539409 2.595185 14 1 0 -0.839669 -1.125857 3.464672 15 1 0 0.291842 0.078938 2.741924 16 1 0 0.621630 1.101606 -0.955998 17 16 0 4.128763 1.962793 -1.627211 18 8 0 3.121343 2.390714 -0.746066 19 8 0 4.584661 2.236078 -2.926995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348039 0.000000 3 C 2.457382 1.477262 0.000000 4 C 2.441206 2.837967 2.505112 0.000000 5 C 1.463399 2.441605 2.847412 1.348059 0.000000 6 H 1.088079 2.136944 3.464286 3.390667 2.187088 7 H 2.138510 1.088065 2.194325 3.923525 3.449663 8 H 3.449848 3.924040 3.461318 1.088411 2.139053 9 H 2.187220 3.391019 3.923825 2.136973 1.087939 10 C 2.847214 2.505243 1.490008 1.475986 2.456976 11 C 4.132492 3.697050 2.487463 2.463787 3.648620 12 H 4.805336 4.102652 2.768678 3.467610 4.560368 13 C 3.658089 2.474060 1.351608 3.706325 4.142064 14 H 4.039733 2.751721 2.145543 4.594228 4.804476 15 H 4.565493 3.476055 2.144661 4.105422 4.808027 16 H 4.797950 4.587757 3.489866 2.742402 4.032486 17 S 8.402483 7.989902 6.719780 6.406367 7.700780 18 O 7.504717 7.079909 5.742093 5.449989 6.781994 19 O 9.293354 9.016350 7.837602 7.219527 8.482717 6 7 8 9 10 6 H 0.000000 7 H 2.511780 0.000000 8 H 4.312115 5.010102 0.000000 9 H 2.465890 4.311947 2.512484 0.000000 10 C 3.924042 3.461365 2.192560 3.463591 0.000000 11 C 5.187984 4.533209 2.712766 4.566826 1.341886 12 H 5.850417 4.748725 3.786260 5.539623 2.137545 13 C 4.575888 2.722388 4.541947 5.196729 2.495989 14 H 4.789268 2.577531 5.497264 5.823025 3.496307 15 H 5.544995 3.797608 4.749790 5.851099 2.774728 16 H 5.817533 5.490972 2.565744 4.782250 2.138406 17 S 9.418848 8.722397 6.041389 8.398256 5.656646 18 O 8.559317 7.854439 5.091548 7.502533 4.682923 19 O 10.263152 9.789911 6.728209 9.068305 6.663575 11 12 13 14 15 11 C 0.000000 12 H 1.080071 0.000000 13 C 3.033552 2.865915 0.000000 14 H 4.093301 3.849717 1.079861 0.000000 15 H 2.871169 2.457509 1.080856 1.803944 0.000000 16 H 1.080493 1.800069 4.093117 5.161329 3.850875 17 S 4.333246 4.027131 6.803311 7.755794 6.112299 18 O 3.416819 3.188025 5.785115 6.766550 5.051381 19 O 5.382697 5.222543 8.055849 9.032130 7.430894 16 17 18 19 16 H 0.000000 17 S 3.673166 0.000000 18 O 2.820361 1.405144 0.000000 19 O 4.569187 1.404267 2.630906 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 -4.138256 0.771279 -0.415290 2 6 0 -3.764108 -0.515468 -0.561938 3 6 0 -2.460114 -0.986782 -0.052268 4 6 0 -1.966775 1.405917 0.501985 5 6 0 -3.244039 1.736488 0.225247 6 1 0 -5.100637 1.139552 -0.764736 7 1 0 -4.401204 -1.257213 -1.039232 8 1 0 -1.275497 2.097206 0.980411 9 1 0 -3.655984 2.714314 0.465596 10 6 0 -1.434777 0.076082 0.145543 11 6 0 -0.123268 -0.134390 -0.044987 12 1 0 0.292122 -1.087950 -0.336068 13 6 0 -2.242683 -2.282517 0.264968 14 1 0 -2.980642 -3.059891 0.133807 15 1 0 -1.314016 -2.643181 0.684191 16 1 0 0.630638 0.627413 0.091932 17 16 0 4.208209 -0.164475 -0.165079 18 8 0 3.185372 -0.349127 0.780510 19 8 0 5.154378 0.808840 -0.524784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2977340 0.2579967 0.2383207 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 299.9377348896 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000934 -0.000034 0.000126 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118332702351E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001457031 -0.000144283 0.000247924 2 6 0.001097030 0.001635687 -0.000165402 3 6 0.006084628 0.000653228 0.010350347 4 6 -0.000621084 -0.001194426 0.000494641 5 6 0.001100435 0.000543933 0.000677836 6 1 0.000017257 0.000178517 0.000215715 7 1 -0.000209989 0.000573232 0.000327072 8 1 0.000105218 -0.000424686 -0.000303652 9 1 0.000198695 -0.000169518 -0.000151319 10 6 0.001460425 -0.001037735 0.000750601 11 6 -0.002582988 0.000637618 0.001658887 12 1 -0.000293817 -0.000061909 0.000063885 13 6 -0.006583178 -0.001196124 -0.012399766 14 1 -0.000240481 0.000350185 -0.001140432 15 1 -0.000908614 -0.000408357 -0.000725365 16 1 -0.000138091 0.000296142 0.000381954 17 16 0.000207896 0.000242816 0.000115464 18 8 -0.000150679 -0.000477406 -0.000400135 19 8 0.000000307 0.000003086 0.000001746 ------------------------------------------------------------------- Cartesian Forces: Max 0.012399766 RMS 0.002553451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016225863 RMS 0.001943568 Search for a local minimum. Step number 72 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 72 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 ITU= -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01186575 RMS(Int)= 0.00001082 Iteration 2 RMS(Cart)= 0.00001930 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54743 -0.00163 0.00000 -0.00501 -0.00501 2.54242 R2 2.76542 -0.00067 0.00000 -0.00208 -0.00208 2.76334 R3 2.05617 -0.00013 0.00000 -0.00040 -0.00040 2.05577 R4 2.79162 -0.00288 0.00000 -0.00887 -0.00887 2.78275 R5 2.05614 -0.00023 0.00000 -0.00069 -0.00069 2.05545 R6 2.81571 -0.00305 0.00000 -0.00941 -0.00941 2.80630 R7 2.55417 -0.01623 0.00000 -0.05000 -0.05000 2.50417 R8 2.54746 -0.00170 0.00000 -0.00523 -0.00523 2.54224 R9 2.05680 -0.00014 0.00000 -0.00042 -0.00042 2.05637 R10 2.78921 -0.00113 0.00000 -0.00347 -0.00347 2.78574 R11 2.05591 -0.00012 0.00000 -0.00038 -0.00038 2.05553 R12 2.53580 -0.00316 0.00000 -0.00973 -0.00973 2.52606 R13 2.04104 -0.00020 0.00000 -0.00062 -0.00062 2.04041 R14 2.04184 -0.00018 0.00000 -0.00054 -0.00054 2.04129 R15 6.02449 -0.00002 0.00000 -0.00006 -0.00006 6.02443 R16 2.04064 -0.00105 0.00000 -0.00324 -0.00324 2.03740 R17 2.04252 -0.00107 0.00000 -0.00329 -0.00329 2.03923 R18 2.65534 0.00000 0.00000 0.00000 0.00000 2.65534 R19 2.65368 0.00000 0.00000 0.00000 0.00000 2.65368 A1 2.10319 -0.00009 0.00000 -0.00026 -0.00026 2.10292 A2 2.13367 -0.00001 0.00000 -0.00004 -0.00004 2.13363 A3 2.04631 0.00010 0.00000 0.00030 0.00030 2.04662 A4 2.10831 -0.00016 0.00000 -0.00048 -0.00048 2.10783 A5 2.13639 0.00016 0.00000 0.00048 0.00048 2.13688 A6 2.03835 0.00000 0.00000 0.00000 0.00000 2.03835 A7 2.01047 0.00093 0.00000 0.00287 0.00287 2.01334 A8 2.12802 -0.00042 0.00000 -0.00129 -0.00129 2.12673 A9 2.14359 -0.00051 0.00000 -0.00156 -0.00157 2.14202 A10 2.13680 0.00008 0.00000 0.00026 0.00026 2.13706 A11 2.10932 -0.00019 0.00000 -0.00059 -0.00059 2.10873 A12 2.03697 0.00011 0.00000 0.00034 0.00034 2.03731 A13 2.10259 -0.00016 0.00000 -0.00050 -0.00050 2.10209 A14 2.04669 0.00013 0.00000 0.00039 0.00040 2.04709 A15 2.13390 0.00003 0.00000 0.00010 0.00010 2.13400 A16 2.01166 0.00003 0.00000 0.00008 0.00008 2.01175 A17 2.14341 -0.00024 0.00000 -0.00074 -0.00074 2.14267 A18 2.12690 0.00021 0.00000 0.00066 0.00066 2.12756 A19 2.15631 -0.00009 0.00000 -0.00027 -0.00027 2.15604 A20 2.15720 -0.00004 0.00000 -0.00014 -0.00014 2.15706 A21 1.96955 0.00013 0.00000 0.00041 0.00041 1.96996 A22 1.62086 -0.00019 0.00000 -0.00059 -0.00059 1.62026 A23 2.15518 -0.00041 0.00000 -0.00128 -0.00128 2.15390 A24 2.15213 -0.00042 0.00000 -0.00130 -0.00130 2.15083 A25 1.97584 0.00084 0.00000 0.00258 0.00258 1.97842 A26 2.42481 0.00000 0.00000 -0.00001 -0.00001 2.42479 A27 2.04359 0.00076 0.00000 0.00235 0.00235 2.04595 D1 0.02554 -0.00017 0.00000 -0.00052 -0.00052 0.02502 D2 -3.13416 -0.00012 0.00000 -0.00038 -0.00038 -3.13454 D3 -3.12108 -0.00011 0.00000 -0.00035 -0.00035 -3.12143 D4 0.00241 -0.00007 0.00000 -0.00021 -0.00021 0.00220 D5 0.16841 -0.00031 0.00000 -0.00095 -0.00095 0.16746 D6 -2.96917 -0.00023 0.00000 -0.00070 -0.00070 -2.96988 D7 -2.96841 -0.00036 0.00000 -0.00110 -0.00110 -2.96952 D8 0.17719 -0.00028 0.00000 -0.00086 -0.00086 0.17634 D9 -0.37847 0.00050 0.00000 0.00154 0.00154 -0.37694 D10 2.71407 0.00059 0.00000 0.00180 0.00180 2.71588 D11 2.78025 0.00045 0.00000 0.00140 0.00140 2.78164 D12 -0.41040 0.00054 0.00000 0.00167 0.00167 -0.40873 D13 0.53520 -0.00061 0.00000 -0.00189 -0.00189 0.53331 D14 -2.55440 -0.00067 0.00000 -0.00205 -0.00205 -2.55645 D15 -2.55686 -0.00070 0.00000 -0.00217 -0.00217 -2.55903 D16 0.63673 -0.00076 0.00000 -0.00233 -0.00233 0.63440 D17 0.04365 -0.00009 0.00000 -0.00027 -0.00027 0.04338 D18 -3.08819 -0.00008 0.00000 -0.00025 -0.00025 -3.08844 D19 3.13242 0.00005 0.00000 0.00015 0.00015 3.13257 D20 0.00058 0.00005 0.00000 0.00016 0.00016 0.00075 D21 -3.13793 0.00010 0.00000 0.00032 0.00032 -3.13761 D22 -0.00056 0.00002 0.00000 0.00006 0.00006 -0.00049 D23 0.01887 0.00005 0.00000 0.00016 0.00016 0.01903 D24 -3.12694 -0.00003 0.00000 -0.00009 -0.00009 -3.12704 D25 -0.37232 0.00057 0.00000 0.00175 0.00175 -0.37057 D26 2.71781 0.00061 0.00000 0.00187 0.00187 2.71968 D27 2.78364 0.00052 0.00000 0.00160 0.00160 2.78524 D28 -0.40941 0.00056 0.00000 0.00172 0.00172 -0.40769 D29 -0.02110 0.00009 0.00000 0.00027 0.00027 -0.02084 D30 3.13844 0.00009 0.00000 0.00028 0.00028 3.13872 D31 -3.10732 0.00004 0.00000 0.00011 0.00011 -3.10722 D32 0.05222 0.00004 0.00000 0.00012 0.00012 0.05234 D33 -2.76243 -0.00072 0.00000 -0.00222 -0.00222 -2.76464 D34 0.36294 -0.00073 0.00000 -0.00224 -0.00224 0.36071 D35 -1.94196 -0.00045 0.00000 -0.00138 -0.00138 -1.94335 D36 2.18918 0.00001 0.00000 0.00002 0.00002 2.18920 Item Value Threshold Converged? Maximum Force 0.016226 0.000450 NO RMS Force 0.001944 0.000300 NO Maximum Displacement 0.053481 0.001800 NO RMS Displacement 0.011863 0.001200 NO Predicted change in Energy=-2.214652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.448117 -1.042242 0.393435 2 6 0 -2.510300 -1.369111 1.301030 3 6 0 -1.285101 -0.564384 1.441592 4 6 0 -2.063428 0.727201 -0.551672 5 6 0 -3.253915 0.103274 -0.494482 6 1 0 -4.370160 -1.608643 0.281720 7 1 0 -2.619040 -2.217903 1.972456 8 1 0 -1.883973 1.584331 -1.197639 9 1 0 -4.105629 0.421487 -1.091560 10 6 0 -0.924859 0.257546 0.258392 11 6 0 0.341091 0.507511 -0.090536 12 1 0 1.194757 0.150474 0.465897 13 6 0 -0.591418 -0.537975 2.570364 14 1 0 -0.847657 -1.123760 3.438464 15 1 0 0.281739 0.079733 2.713623 16 1 0 0.618197 1.101112 -0.949427 17 16 0 4.127108 1.960845 -1.622204 18 8 0 3.117653 2.387604 -0.742822 19 8 0 4.584189 2.233801 -2.921640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345389 0.000000 3 C 2.450636 1.472568 0.000000 4 C 2.437523 2.833147 2.499418 0.000000 5 C 1.462299 2.438185 2.840841 1.345294 0.000000 6 H 1.087867 2.134350 3.457365 3.386993 2.186127 7 H 2.136084 1.087697 2.189825 3.918363 3.446261 8 H 3.446295 3.918986 3.455599 1.088186 2.136516 9 H 2.186329 3.387595 3.917164 2.134367 1.087740 10 C 2.841569 2.499346 1.485028 1.474150 2.452574 11 C 4.122385 3.686271 2.478079 2.458174 3.640144 12 H 4.794173 4.090725 2.759112 3.461767 4.551400 13 C 3.626849 2.446243 1.325149 3.676220 4.110155 14 H 4.005152 2.719045 2.119376 4.563479 4.771138 15 H 4.533644 3.448196 2.118475 4.071999 4.774238 16 H 4.788752 4.577559 3.480430 2.736627 4.024413 17 S 8.394364 7.980544 6.712349 6.402393 7.694272 18 O 7.494282 7.068529 5.733249 5.443995 6.773235 19 O 9.286555 9.007979 7.830466 7.216467 8.477388 6 7 8 9 10 6 H 0.000000 7 H 2.509224 0.000000 8 H 4.308679 5.004679 0.000000 9 H 2.465218 4.308656 2.509823 0.000000 10 C 3.918329 3.454868 2.190955 3.459269 0.000000 11 C 5.178085 4.521747 2.708529 4.558812 1.336736 12 H 5.839239 4.735396 3.781783 5.531113 2.132439 13 C 4.545670 2.700167 4.513616 5.165262 2.467641 14 H 4.754805 2.546395 5.468196 5.789929 3.467972 15 H 5.514067 3.773988 4.717213 5.817664 2.741470 16 H 5.808803 5.480234 2.560462 4.774580 2.133413 17 S 9.411149 8.711718 6.037807 8.392208 5.653338 18 O 8.549095 7.841753 5.086096 7.494200 4.677765 19 O 10.257010 9.780406 6.725408 9.063476 6.660915 11 12 13 14 15 11 C 0.000000 12 H 1.079740 0.000000 13 C 3.007159 2.844849 0.000000 14 H 4.065465 3.825086 1.078146 0.000000 15 H 2.837221 2.427113 1.079116 1.802589 0.000000 16 H 1.080205 1.799799 4.066781 5.133456 3.817637 17 S 4.334986 4.029428 6.788683 7.737793 6.093015 18 O 3.416069 3.187991 5.770046 6.748075 5.031470 19 O 5.385082 5.225314 8.039388 9.012718 7.409944 16 17 18 19 16 H 0.000000 17 S 3.674810 0.000000 18 O 2.818693 1.405145 0.000000 19 O 4.571838 1.404266 2.630899 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 -4.133963 0.761979 -0.415178 2 6 0 -3.757659 -0.521823 -0.557729 3 6 0 -2.455831 -0.986135 -0.049681 4 6 0 -1.966661 1.403042 0.497706 5 6 0 -3.241855 1.730347 0.221001 6 1 0 -5.097406 1.126713 -0.764752 7 1 0 -4.392992 -1.266790 -1.031502 8 1 0 -1.276037 2.096462 0.973476 9 1 0 -3.654998 2.708216 0.458198 10 6 0 -1.434551 0.074119 0.145656 11 6 0 -0.127978 -0.136472 -0.042447 12 1 0 0.286944 -1.090732 -0.330659 13 6 0 -2.239651 -2.255524 0.263266 14 1 0 -2.975727 -3.032561 0.133631 15 1 0 -1.310872 -2.611590 0.681691 16 1 0 0.625762 0.625309 0.093230 17 16 0 4.205205 -0.165670 -0.164002 18 8 0 3.180794 -0.346456 0.780631 19 8 0 5.151822 0.806268 -0.526237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3247712 0.2584745 0.2389774 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 300.4953304886 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001116 0.000040 -0.000055 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116929601597E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001468741 -0.000543486 -0.001245829 2 6 -0.001617238 -0.001925214 0.000200455 3 6 -0.009161160 -0.000285301 -0.014358981 4 6 0.000831361 0.001148401 -0.000818852 5 6 -0.001932503 -0.000047819 -0.000060201 6 1 -0.000295870 0.000095810 0.000113492 7 1 -0.000419913 0.000061140 0.000550101 8 1 0.000169406 -0.000142352 -0.000501955 9 1 -0.000087490 -0.000156488 -0.000280289 10 6 -0.002745712 0.000031952 -0.001816319 11 6 0.003710431 0.002039287 -0.000474501 12 1 0.000316751 -0.000099443 0.000056443 13 6 0.010798923 -0.000559132 0.016209545 14 1 0.000315720 -0.000445283 0.001599255 15 1 0.001271624 0.000530898 0.001021993 16 1 0.000260492 0.000529405 0.000087036 17 16 0.000206400 0.000240964 0.000113058 18 8 -0.000153460 -0.000476647 -0.000395595 19 8 0.000000980 0.000003310 0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.016209545 RMS 0.003562568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022514683 RMS 0.002687411 Search for a local minimum. Step number 73 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 73 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 ITU= 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01227734 RMS(Int)= 0.00000893 Iteration 2 RMS(Cart)= 0.00001844 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54242 0.00228 0.00000 0.00506 0.00506 2.54748 R2 2.76334 0.00089 0.00000 0.00198 0.00198 2.76533 R3 2.05577 0.00019 0.00000 0.00042 0.00042 2.05619 R4 2.78275 0.00397 0.00000 0.00882 0.00882 2.79157 R5 2.05545 0.00033 0.00000 0.00074 0.00074 2.05619 R6 2.80630 0.00426 0.00000 0.00947 0.00947 2.81577 R7 2.50417 0.02251 0.00000 0.05000 0.05000 2.55417 R8 2.54224 0.00237 0.00000 0.00527 0.00527 2.54751 R9 2.05637 0.00021 0.00000 0.00047 0.00047 2.05685 R10 2.78574 0.00158 0.00000 0.00351 0.00351 2.78925 R11 2.05553 0.00018 0.00000 0.00039 0.00039 2.05592 R12 2.52606 0.00469 0.00000 0.01042 0.01042 2.53648 R13 2.04041 0.00029 0.00000 0.00064 0.00064 2.04105 R14 2.04129 0.00029 0.00000 0.00064 0.00064 2.04193 R15 6.02443 -0.00002 0.00000 -0.00005 -0.00005 6.02438 R16 2.03740 0.00145 0.00000 0.00323 0.00323 2.04063 R17 2.03923 0.00147 0.00000 0.00326 0.00326 2.04249 R18 2.65534 0.00000 0.00000 0.00001 0.00001 2.65535 R19 2.65368 0.00000 0.00000 0.00000 0.00000 2.65368 A1 2.10292 0.00015 0.00000 0.00033 0.00033 2.10326 A2 2.13363 -0.00001 0.00000 -0.00003 -0.00003 2.13361 A3 2.04662 -0.00014 0.00000 -0.00031 -0.00030 2.04631 A4 2.10783 0.00035 0.00000 0.00078 0.00078 2.10861 A5 2.13688 -0.00031 0.00000 -0.00068 -0.00068 2.13619 A6 2.03835 -0.00005 0.00000 -0.00010 -0.00010 2.03825 A7 2.01334 -0.00109 0.00000 -0.00241 -0.00241 2.01093 A8 2.12673 0.00041 0.00000 0.00092 0.00092 2.12765 A9 2.14202 0.00067 0.00000 0.00149 0.00149 2.14351 A10 2.13706 -0.00020 0.00000 -0.00045 -0.00045 2.13661 A11 2.10873 0.00039 0.00000 0.00087 0.00087 2.10960 A12 2.03731 -0.00019 0.00000 -0.00042 -0.00042 2.03689 A13 2.10209 0.00025 0.00000 0.00056 0.00055 2.10265 A14 2.04709 -0.00018 0.00000 -0.00039 -0.00039 2.04670 A15 2.13400 -0.00007 0.00000 -0.00016 -0.00016 2.13384 A16 2.01175 0.00015 0.00000 0.00032 0.00032 2.01207 A17 2.14267 0.00031 0.00000 0.00070 0.00070 2.14337 A18 2.12756 -0.00045 0.00000 -0.00101 -0.00101 2.12655 A19 2.15604 0.00021 0.00000 0.00047 0.00047 2.15651 A20 2.15706 0.00010 0.00000 0.00023 0.00023 2.15729 A21 1.96996 -0.00031 0.00000 -0.00069 -0.00069 1.96927 A22 1.62026 -0.00020 0.00000 -0.00045 -0.00045 1.61981 A23 2.15390 0.00056 0.00000 0.00125 0.00125 2.15515 A24 2.15083 0.00062 0.00000 0.00138 0.00138 2.15222 A25 1.97842 -0.00119 0.00000 -0.00264 -0.00264 1.97578 A26 2.42479 0.00000 0.00000 -0.00001 -0.00001 2.42478 A27 2.04595 0.00076 0.00000 0.00169 0.00169 2.04763 D1 0.02502 0.00013 0.00000 0.00028 0.00028 0.02530 D2 -3.13454 0.00000 0.00000 0.00000 0.00000 -3.13454 D3 -3.12143 0.00014 0.00000 0.00031 0.00031 -3.12112 D4 0.00220 0.00001 0.00000 0.00003 0.00003 0.00223 D5 0.16746 -0.00009 0.00000 -0.00020 -0.00020 0.16726 D6 -2.96988 -0.00021 0.00000 -0.00048 -0.00048 -2.97035 D7 -2.96952 -0.00010 0.00000 -0.00022 -0.00022 -2.96974 D8 0.17634 -0.00022 0.00000 -0.00050 -0.00050 0.17584 D9 -0.37694 0.00042 0.00000 0.00094 0.00094 -0.37599 D10 2.71588 0.00044 0.00000 0.00097 0.00097 2.71684 D11 2.78164 0.00055 0.00000 0.00121 0.00121 2.78286 D12 -0.40873 0.00056 0.00000 0.00124 0.00124 -0.40749 D13 0.53331 -0.00068 0.00000 -0.00151 -0.00151 0.53180 D14 -2.55645 -0.00077 0.00000 -0.00170 -0.00170 -2.55815 D15 -2.55903 -0.00068 0.00000 -0.00151 -0.00151 -2.56054 D16 0.63440 -0.00077 0.00000 -0.00171 -0.00171 0.63269 D17 0.04338 0.00000 0.00000 0.00001 0.00001 0.04339 D18 -3.08844 0.00002 0.00000 0.00004 0.00004 -3.08840 D19 3.13257 -0.00003 0.00000 -0.00007 -0.00007 3.13250 D20 0.00075 -0.00002 0.00000 -0.00005 -0.00005 0.00070 D21 -3.13761 -0.00016 0.00000 -0.00035 -0.00035 -3.13796 D22 -0.00049 -0.00003 0.00000 -0.00006 -0.00006 -0.00055 D23 0.01903 -0.00004 0.00000 -0.00009 -0.00009 0.01894 D24 -3.12704 0.00009 0.00000 0.00020 0.00020 -3.12684 D25 -0.37057 0.00020 0.00000 0.00045 0.00045 -0.37012 D26 2.71968 0.00031 0.00000 0.00070 0.00070 2.72038 D27 2.78524 0.00031 0.00000 0.00069 0.00069 2.78593 D28 -0.40769 0.00042 0.00000 0.00094 0.00094 -0.40675 D29 -0.02084 0.00015 0.00000 0.00034 0.00034 -0.02050 D30 3.13872 0.00014 0.00000 0.00032 0.00032 3.13904 D31 -3.10722 0.00004 0.00000 0.00009 0.00009 -3.10713 D32 0.05234 0.00003 0.00000 0.00007 0.00007 0.05241 D33 -2.76464 -0.00073 0.00000 -0.00161 -0.00161 -2.76626 D34 0.36071 -0.00071 0.00000 -0.00159 -0.00159 0.35912 D35 -1.94335 -0.00044 0.00000 -0.00098 -0.00098 -1.94433 D36 2.18920 0.00001 0.00000 0.00001 0.00001 2.18921 Item Value Threshold Converged? Maximum Force 0.022515 0.000450 NO RMS Force 0.002687 0.000300 NO Maximum Displacement 0.053016 0.001800 NO RMS Displacement 0.012282 0.001200 NO Predicted change in Energy=-2.073147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.455906 -1.042706 0.387083 2 6 0 -2.518467 -1.371787 1.298236 3 6 0 -1.288280 -0.566836 1.442874 4 6 0 -2.065103 0.727797 -0.556601 5 6 0 -3.258593 0.103439 -0.501065 6 1 0 -4.378750 -1.607852 0.273479 7 1 0 -2.630451 -2.221015 1.969213 8 1 0 -1.884358 1.584693 -1.202942 9 1 0 -4.109139 0.422209 -1.099886 10 6 0 -0.926000 0.257847 0.255917 11 6 0 0.345109 0.509942 -0.093881 12 1 0 1.199411 0.153643 0.462703 13 6 0 -0.582110 -0.542125 2.595070 14 1 0 -0.839578 -1.128885 3.464273 15 1 0 0.293267 0.074673 2.741678 16 1 0 0.622406 1.104029 -0.952800 17 16 0 4.130533 1.965230 -1.629233 18 8 0 3.120013 2.390388 -0.750295 19 8 0 4.587133 2.238215 -2.928833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348067 0.000000 3 C 2.457590 1.477236 0.000000 4 C 2.441219 2.837994 2.505480 0.000000 5 C 1.463348 2.441631 2.847859 1.348083 0.000000 6 H 1.088089 2.136938 3.464419 3.390760 2.187050 7 H 2.138440 1.088090 2.194256 3.923627 3.449626 8 H 3.449807 3.924125 3.461897 1.088438 2.138988 9 H 2.187182 3.391113 3.924422 2.136967 1.087947 10 C 2.847642 2.505611 1.490039 1.476007 2.457205 11 C 4.133975 3.698508 2.487776 2.463877 3.649344 12 H 4.807176 4.104592 2.769194 3.467807 4.561269 13 C 3.658482 2.473783 1.351608 3.707425 4.143232 14 H 4.040012 2.751252 2.145526 4.595280 4.805639 15 H 4.566065 3.475863 2.144695 4.106960 4.809566 16 H 4.799623 4.589326 3.490239 2.742486 4.033287 17 S 8.406382 7.994684 6.724042 6.408408 7.703131 18 O 7.504829 7.081165 5.743537 5.448592 6.780772 19 O 9.297860 9.021628 7.842233 7.222263 8.485679 6 7 8 9 10 6 H 0.000000 7 H 2.511580 0.000000 8 H 4.312094 5.010253 0.000000 9 H 2.465760 4.311905 2.512298 0.000000 10 C 3.924618 3.461978 2.192543 3.463754 0.000000 11 C 5.189879 4.535244 2.712126 4.567282 1.342247 12 H 5.852739 4.751465 3.785751 5.540264 2.137987 13 C 4.576028 2.721409 4.543578 5.198325 2.495967 14 H 4.789187 2.575884 5.498905 5.824729 3.496289 15 H 5.545326 3.796711 4.752077 5.853168 2.774737 16 H 5.819762 5.493192 2.564659 4.782680 2.138827 17 S 9.423117 8.728366 6.041974 8.399602 5.660166 18 O 8.559526 7.856755 5.088984 7.500439 4.682992 19 O 10.268110 9.796382 6.729486 9.070175 6.667767 11 12 13 14 15 11 C 0.000000 12 H 1.080078 0.000000 13 C 3.032662 2.864420 0.000000 14 H 4.092638 3.848606 1.079856 0.000000 15 H 2.869240 2.453784 1.080842 1.803893 0.000000 16 H 1.080544 1.799950 4.092440 5.160797 3.849295 17 S 4.336428 4.031070 6.807391 7.760113 6.115855 18 O 3.415707 3.187962 5.787643 6.769506 5.054394 19 O 5.386896 5.227295 8.060079 9.036500 7.434574 16 17 18 19 16 H 0.000000 17 S 3.675076 0.000000 18 O 2.816694 1.405149 0.000000 19 O 4.572761 1.404266 2.630898 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 -4.139572 0.772304 -0.414198 2 6 0 -3.766553 -0.514920 -0.559787 3 6 0 -2.462008 -0.986794 -0.052122 4 6 0 -1.966527 1.406390 0.499784 5 6 0 -3.243706 1.737775 0.223514 6 1 0 -5.102387 1.140680 -0.762372 7 1 0 -4.405274 -1.256791 -1.034762 8 1 0 -1.274195 2.098085 0.976156 9 1 0 -3.654316 2.716576 0.462215 10 6 0 -1.435893 0.075364 0.145675 11 6 0 -0.123959 -0.136815 -0.042574 12 1 0 0.291023 -1.091033 -0.332099 13 6 0 -2.244664 -2.283010 0.263201 14 1 0 -2.983098 -3.059919 0.131996 15 1 0 -1.315657 -2.644624 0.680813 16 1 0 0.630683 0.624241 0.094848 17 16 0 4.210668 -0.164879 -0.164336 18 8 0 3.184914 -0.346324 0.778717 19 8 0 5.157564 0.807460 -0.524762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2987006 0.2577867 0.2381129 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 299.9123362440 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000936 -0.000034 0.000130 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118638015041E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001477459 -0.000139141 0.000270587 2 6 0.001080903 0.001642489 -0.000193025 3 6 0.006085714 0.000660321 0.010253834 4 6 -0.000583611 -0.001212625 0.000525522 5 6 0.001130851 0.000544361 0.000683288 6 1 0.000021799 0.000177578 0.000213712 7 1 -0.000202827 0.000567797 0.000314454 8 1 0.000105503 -0.000426289 -0.000293794 9 1 0.000200636 -0.000167703 -0.000146631 10 6 0.001802970 -0.000967980 0.000648715 11 6 -0.002956571 0.000556075 0.001746350 12 1 -0.000329004 -0.000062203 0.000068950 13 6 -0.006573801 -0.001159191 -0.012347550 14 1 -0.000239220 0.000348749 -0.001135892 15 1 -0.000907362 -0.000403029 -0.000722736 16 1 -0.000163652 0.000275531 0.000397107 17 16 0.000206415 0.000242023 0.000115083 18 8 -0.000156473 -0.000479921 -0.000399978 19 8 0.000000270 0.000003158 0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.012347550 RMS 0.002552753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016166078 RMS 0.001949810 Search for a local minimum. Step number 74 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 74 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 ITU= -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01199983 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54748 -0.00166 0.00000 -0.00515 -0.00515 2.54233 R2 2.76533 -0.00069 0.00000 -0.00213 -0.00213 2.76320 R3 2.05619 -0.00013 0.00000 -0.00041 -0.00041 2.05578 R4 2.79157 -0.00289 0.00000 -0.00893 -0.00893 2.78264 R5 2.05619 -0.00023 0.00000 -0.00071 -0.00071 2.05548 R6 2.81577 -0.00312 0.00000 -0.00966 -0.00966 2.80611 R7 2.55417 -0.01617 0.00000 -0.05000 -0.05000 2.50417 R8 2.54751 -0.00173 0.00000 -0.00535 -0.00535 2.54216 R9 2.05685 -0.00014 0.00000 -0.00044 -0.00044 2.05640 R10 2.78925 -0.00120 0.00000 -0.00373 -0.00373 2.78552 R11 2.05592 -0.00013 0.00000 -0.00039 -0.00039 2.05553 R12 2.53648 -0.00362 0.00000 -0.01120 -0.01120 2.52528 R13 2.04105 -0.00023 0.00000 -0.00072 -0.00072 2.04033 R14 2.04193 -0.00021 0.00000 -0.00064 -0.00064 2.04130 R15 6.02438 -0.00003 0.00000 -0.00008 -0.00008 6.02429 R16 2.04063 -0.00105 0.00000 -0.00324 -0.00324 2.03739 R17 2.04249 -0.00106 0.00000 -0.00329 -0.00329 2.03921 R18 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R19 2.65368 0.00000 0.00000 0.00000 0.00000 2.65367 A1 2.10326 -0.00009 0.00000 -0.00028 -0.00028 2.10298 A2 2.13361 -0.00001 0.00000 -0.00004 -0.00004 2.13357 A3 2.04631 0.00010 0.00000 0.00031 0.00032 2.04663 A4 2.10861 -0.00016 0.00000 -0.00051 -0.00051 2.10810 A5 2.13619 0.00016 0.00000 0.00049 0.00049 2.13669 A6 2.03825 0.00001 0.00000 0.00002 0.00002 2.03826 A7 2.01093 0.00092 0.00000 0.00284 0.00285 2.01378 A8 2.12765 -0.00041 0.00000 -0.00125 -0.00125 2.12640 A9 2.14351 -0.00051 0.00000 -0.00158 -0.00158 2.14194 A10 2.13661 0.00009 0.00000 0.00028 0.00028 2.13689 A11 2.10960 -0.00020 0.00000 -0.00061 -0.00061 2.10898 A12 2.03689 0.00011 0.00000 0.00034 0.00034 2.03722 A13 2.10265 -0.00016 0.00000 -0.00050 -0.00051 2.10214 A14 2.04670 0.00013 0.00000 0.00040 0.00040 2.04710 A15 2.13384 0.00003 0.00000 0.00010 0.00010 2.13394 A16 2.01207 0.00005 0.00000 0.00016 0.00016 2.01223 A17 2.14337 -0.00025 0.00000 -0.00078 -0.00078 2.14259 A18 2.12655 0.00020 0.00000 0.00063 0.00063 2.12718 A19 2.15651 -0.00010 0.00000 -0.00031 -0.00031 2.15619 A20 2.15729 -0.00006 0.00000 -0.00017 -0.00017 2.15711 A21 1.96927 0.00016 0.00000 0.00049 0.00049 1.96976 A22 1.61981 -0.00022 0.00000 -0.00068 -0.00068 1.61912 A23 2.15515 -0.00041 0.00000 -0.00128 -0.00128 2.15388 A24 2.15222 -0.00042 0.00000 -0.00130 -0.00130 2.15091 A25 1.97578 0.00083 0.00000 0.00258 0.00258 1.97836 A26 2.42478 0.00000 0.00000 -0.00001 -0.00001 2.42477 A27 2.04763 0.00076 0.00000 0.00235 0.00235 2.04998 D1 0.02530 -0.00016 0.00000 -0.00050 -0.00050 0.02480 D2 -3.13454 -0.00011 0.00000 -0.00035 -0.00035 -3.13489 D3 -3.12112 -0.00011 0.00000 -0.00035 -0.00035 -3.12147 D4 0.00223 -0.00007 0.00000 -0.00020 -0.00020 0.00202 D5 0.16726 -0.00031 0.00000 -0.00094 -0.00094 0.16631 D6 -2.97035 -0.00023 0.00000 -0.00071 -0.00071 -2.97106 D7 -2.96974 -0.00035 0.00000 -0.00109 -0.00109 -2.97082 D8 0.17584 -0.00027 0.00000 -0.00085 -0.00085 0.17498 D9 -0.37599 0.00049 0.00000 0.00152 0.00152 -0.37447 D10 2.71684 0.00058 0.00000 0.00180 0.00180 2.71864 D11 2.78286 0.00045 0.00000 0.00138 0.00138 2.78423 D12 -0.40749 0.00053 0.00000 0.00165 0.00165 -0.40584 D13 0.53180 -0.00060 0.00000 -0.00185 -0.00185 0.52995 D14 -2.55815 -0.00065 0.00000 -0.00202 -0.00202 -2.56017 D15 -2.56054 -0.00069 0.00000 -0.00214 -0.00214 -2.56268 D16 0.63269 -0.00075 0.00000 -0.00231 -0.00231 0.63038 D17 0.04339 -0.00009 0.00000 -0.00026 -0.00026 0.04313 D18 -3.08840 -0.00008 0.00000 -0.00025 -0.00025 -3.08865 D19 3.13250 0.00005 0.00000 0.00015 0.00015 3.13265 D20 0.00070 0.00005 0.00000 0.00017 0.00017 0.00087 D21 -3.13796 0.00010 0.00000 0.00031 0.00031 -3.13765 D22 -0.00055 0.00002 0.00000 0.00006 0.00006 -0.00049 D23 0.01894 0.00005 0.00000 0.00015 0.00015 0.01908 D24 -3.12684 -0.00003 0.00000 -0.00010 -0.00010 -3.12694 D25 -0.37012 0.00056 0.00000 0.00173 0.00173 -0.36839 D26 2.72038 0.00060 0.00000 0.00185 0.00185 2.72223 D27 2.78593 0.00051 0.00000 0.00158 0.00158 2.78751 D28 -0.40675 0.00055 0.00000 0.00170 0.00170 -0.40505 D29 -0.02050 0.00008 0.00000 0.00025 0.00025 -0.02025 D30 3.13904 0.00008 0.00000 0.00026 0.00026 3.13930 D31 -3.10713 0.00003 0.00000 0.00009 0.00009 -3.10704 D32 0.05241 0.00003 0.00000 0.00010 0.00010 0.05251 D33 -2.76626 -0.00072 0.00000 -0.00224 -0.00224 -2.76849 D34 0.35912 -0.00073 0.00000 -0.00225 -0.00225 0.35687 D35 -1.94433 -0.00045 0.00000 -0.00138 -0.00138 -1.94572 D36 2.18921 0.00001 0.00000 0.00002 0.00002 2.18923 Item Value Threshold Converged? Maximum Force 0.016166 0.000450 NO RMS Force 0.001950 0.000300 NO Maximum Displacement 0.053718 0.001800 NO RMS Displacement 0.011997 0.001200 NO Predicted change in Energy=-2.186244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449027 -1.041312 0.393784 2 6 0 -2.511902 -1.367936 1.302112 3 6 0 -1.285574 -0.564908 1.441930 4 6 0 -2.062483 0.725856 -0.552672 5 6 0 -3.253268 0.102564 -0.495775 6 1 0 -4.371773 -1.606721 0.282803 7 1 0 -2.622186 -2.215456 1.974922 8 1 0 -1.882087 1.581799 -1.199978 9 1 0 -4.104125 0.420163 -1.094405 10 6 0 -0.924889 0.257342 0.259210 11 6 0 0.340828 0.509029 -0.087728 12 1 0 1.194245 0.152965 0.469624 13 6 0 -0.590896 -0.540534 2.570136 14 1 0 -0.847351 -1.126631 3.437956 15 1 0 0.283341 0.075656 2.713251 16 1 0 0.618415 1.103333 -0.945979 17 16 0 4.128214 1.963023 -1.624032 18 8 0 3.115667 2.387041 -0.746873 19 8 0 4.585989 2.235625 -2.923295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345343 0.000000 3 C 2.450735 1.472509 0.000000 4 C 2.437451 2.833049 2.499620 0.000000 5 C 1.462220 2.438112 2.841134 1.345251 0.000000 6 H 1.087872 2.134275 3.457394 3.386998 2.186068 7 H 2.135949 1.087716 2.189731 3.918331 3.446132 8 H 3.446170 3.918936 3.455988 1.088203 2.136393 9 H 2.186267 3.387590 3.917600 2.134297 1.087742 10 C 2.841810 2.499557 1.484929 1.474035 2.452613 11 C 4.122913 3.686831 2.477575 2.457456 3.639951 12 H 4.795000 4.091662 2.758663 3.461152 4.551364 13 C 3.627148 2.445964 1.325149 3.677124 4.111157 14 H 4.005369 2.718600 2.119361 4.564358 4.772169 15 H 4.534106 3.447992 2.118507 4.073316 4.775581 16 H 4.789421 4.578206 3.479988 2.735762 4.024197 17 S 8.397153 7.984281 6.715627 6.403368 7.695489 18 O 7.493324 7.068785 5.733740 5.441552 6.770910 19 O 9.289931 9.012202 7.834119 7.218133 8.479196 6 7 8 9 10 6 H 0.000000 7 H 2.508959 0.000000 8 H 4.308577 5.004686 0.000000 9 H 2.465075 4.308525 2.509581 0.000000 10 C 3.918711 3.455317 2.190809 3.459238 0.000000 11 C 5.179025 4.522919 2.707265 4.558388 1.336320 12 H 5.840544 4.737139 3.780603 5.530850 2.132111 13 C 4.545732 2.699219 4.515000 5.166679 2.467495 14 H 4.754685 2.544808 5.469616 5.791497 3.467826 15 H 5.514305 3.773117 4.719206 5.819517 2.741377 16 H 5.810016 5.481562 2.558507 4.774006 2.133066 17 S 9.414290 8.716653 6.037289 8.392396 5.655952 18 O 8.548223 7.843093 5.082446 7.490980 4.676955 19 O 10.260808 9.785829 6.725572 9.064150 6.664212 11 12 13 14 15 11 C 0.000000 12 H 1.079697 0.000000 13 C 3.005650 2.842502 0.000000 14 H 4.064186 3.823150 1.078143 0.000000 15 H 2.834891 2.422723 1.079102 1.802541 0.000000 16 H 1.080207 1.799643 4.065439 5.132261 3.815543 17 S 4.338043 4.033346 6.791821 7.741184 6.095673 18 O 3.414840 3.187919 5.771642 6.750126 5.033591 19 O 5.389153 5.230039 8.042697 9.016178 7.412753 16 17 18 19 16 H 0.000000 17 S 3.676616 0.000000 18 O 2.814927 1.405151 0.000000 19 O 4.575315 1.404264 2.630891 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 -4.134737 0.763057 -0.414079 2 6 0 -3.759641 -0.521160 -0.555626 3 6 0 -2.457322 -0.986089 -0.049573 4 6 0 -1.965918 1.403362 0.495535 5 6 0 -3.240942 1.731570 0.219326 6 1 0 -5.098579 1.127969 -0.762379 7 1 0 -4.396609 -1.266194 -1.027137 8 1 0 -1.274183 2.097087 0.969278 9 1 0 -3.652681 2.710421 0.454921 10 6 0 -1.435341 0.073347 0.145781 11 6 0 -0.129121 -0.138879 -0.039966 12 1 0 0.285278 -1.093779 -0.326643 13 6 0 -2.241235 -2.255963 0.261470 14 1 0 -2.977784 -3.032533 0.131757 15 1 0 -1.312123 -2.612987 0.678297 16 1 0 0.625334 0.622105 0.096226 17 16 0 4.207084 -0.166079 -0.163267 18 8 0 3.179772 -0.343666 0.778827 19 8 0 5.154422 0.804880 -0.526234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3258980 0.2583361 0.2388324 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 300.4894938084 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001099 0.000039 -0.000051 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117165993323E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001519695 -0.000541660 -0.001266010 2 6 -0.001604646 -0.001955722 0.000244095 3 6 -0.009224124 -0.000298069 -0.014319536 4 6 0.000786294 0.001200457 -0.000860399 5 6 -0.001981523 -0.000056808 -0.000082631 6 1 -0.000298789 0.000092579 0.000108884 7 1 -0.000413949 0.000050231 0.000544284 8 1 0.000166103 -0.000131398 -0.000502703 9 1 -0.000093370 -0.000154796 -0.000279775 10 6 -0.003210763 -0.000060834 -0.001687005 11 6 0.004261357 0.002150128 -0.000635420 12 1 0.000366706 -0.000103962 0.000071009 13 6 0.010829856 -0.000579661 0.016262755 14 1 0.000318873 -0.000450058 0.001602469 15 1 0.001275634 0.000531417 0.001026669 16 1 0.000295308 0.000543582 0.000054717 17 16 0.000204420 0.000240122 0.000113623 18 8 -0.000158761 -0.000479055 -0.000395896 19 8 0.000001071 0.000003508 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.016262755 RMS 0.003588361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022588199 RMS 0.002715620 Search for a local minimum. Step number 75 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 75 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01244593 RMS(Int)= 0.00000914 Iteration 2 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54233 0.00235 0.00000 0.00520 0.00520 2.54753 R2 2.76320 0.00092 0.00000 0.00204 0.00203 2.76523 R3 2.05578 0.00019 0.00000 0.00043 0.00043 2.05621 R4 2.78264 0.00401 0.00000 0.00888 0.00888 2.79152 R5 2.05548 0.00034 0.00000 0.00075 0.00075 2.05624 R6 2.80611 0.00439 0.00000 0.00971 0.00971 2.81582 R7 2.50417 0.02259 0.00000 0.05000 0.05000 2.55417 R8 2.54216 0.00244 0.00000 0.00539 0.00539 2.54755 R9 2.05640 0.00022 0.00000 0.00049 0.00049 2.05690 R10 2.78552 0.00170 0.00000 0.00376 0.00376 2.78928 R11 2.05553 0.00018 0.00000 0.00040 0.00040 2.05594 R12 2.52528 0.00536 0.00000 0.01186 0.01186 2.53714 R13 2.04033 0.00033 0.00000 0.00073 0.00073 2.04106 R14 2.04130 0.00033 0.00000 0.00073 0.00073 2.04203 R15 6.02429 -0.00003 0.00000 -0.00007 -0.00007 6.02423 R16 2.03739 0.00146 0.00000 0.00323 0.00323 2.04062 R17 2.03921 0.00147 0.00000 0.00326 0.00326 2.04247 R18 2.65535 0.00000 0.00000 0.00001 0.00001 2.65536 R19 2.65367 0.00000 0.00000 0.00000 0.00000 2.65367 A1 2.10298 0.00016 0.00000 0.00035 0.00035 2.10332 A2 2.13357 -0.00001 0.00000 -0.00003 -0.00003 2.13354 A3 2.04663 -0.00014 0.00000 -0.00032 -0.00032 2.04631 A4 2.10810 0.00036 0.00000 0.00080 0.00080 2.10890 A5 2.13669 -0.00031 0.00000 -0.00069 -0.00069 2.13600 A6 2.03826 -0.00005 0.00000 -0.00011 -0.00011 2.03815 A7 2.01378 -0.00109 0.00000 -0.00240 -0.00240 2.01138 A8 2.12640 0.00040 0.00000 0.00089 0.00089 2.12729 A9 2.14194 0.00068 0.00000 0.00151 0.00151 2.14345 A10 2.13689 -0.00021 0.00000 -0.00046 -0.00046 2.13642 A11 2.10898 0.00040 0.00000 0.00089 0.00088 2.10987 A12 2.03722 -0.00019 0.00000 -0.00042 -0.00042 2.03680 A13 2.10214 0.00025 0.00000 0.00056 0.00056 2.10270 A14 2.04710 -0.00018 0.00000 -0.00040 -0.00040 2.04670 A15 2.13394 -0.00007 0.00000 -0.00016 -0.00016 2.13378 A16 2.01223 0.00011 0.00000 0.00024 0.00024 2.01247 A17 2.14259 0.00034 0.00000 0.00074 0.00074 2.14333 A18 2.12718 -0.00044 0.00000 -0.00097 -0.00097 2.12621 A19 2.15619 0.00023 0.00000 0.00051 0.00051 2.15670 A20 2.15711 0.00012 0.00000 0.00026 0.00026 2.15738 A21 1.96976 -0.00035 0.00000 -0.00077 -0.00077 1.96899 A22 1.61912 -0.00023 0.00000 -0.00051 -0.00051 1.61861 A23 2.15388 0.00057 0.00000 0.00125 0.00125 2.15513 A24 2.15091 0.00063 0.00000 0.00138 0.00138 2.15230 A25 1.97836 -0.00119 0.00000 -0.00264 -0.00264 1.97572 A26 2.42477 0.00000 0.00000 -0.00001 -0.00001 2.42476 A27 2.04998 0.00075 0.00000 0.00167 0.00167 2.05165 D1 0.02480 0.00013 0.00000 0.00028 0.00028 0.02508 D2 -3.13489 0.00000 0.00000 0.00000 0.00000 -3.13489 D3 -3.12147 0.00014 0.00000 0.00031 0.00031 -3.12116 D4 0.00202 0.00001 0.00000 0.00003 0.00003 0.00205 D5 0.16631 -0.00008 0.00000 -0.00018 -0.00018 0.16613 D6 -2.97106 -0.00021 0.00000 -0.00046 -0.00046 -2.97152 D7 -2.97082 -0.00010 0.00000 -0.00021 -0.00021 -2.97104 D8 0.17498 -0.00022 0.00000 -0.00049 -0.00049 0.17450 D9 -0.37447 0.00041 0.00000 0.00090 0.00090 -0.37357 D10 2.71864 0.00042 0.00000 0.00094 0.00094 2.71958 D11 2.78423 0.00053 0.00000 0.00118 0.00118 2.78541 D12 -0.40584 0.00055 0.00000 0.00121 0.00121 -0.40464 D13 0.52995 -0.00067 0.00000 -0.00148 -0.00148 0.52847 D14 -2.56017 -0.00075 0.00000 -0.00167 -0.00167 -2.56184 D15 -2.56268 -0.00067 0.00000 -0.00149 -0.00149 -2.56417 D16 0.63038 -0.00076 0.00000 -0.00168 -0.00168 0.62870 D17 0.04313 0.00000 0.00000 0.00001 0.00001 0.04314 D18 -3.08865 0.00002 0.00000 0.00004 0.00004 -3.08861 D19 3.13265 -0.00003 0.00000 -0.00006 -0.00006 3.13258 D20 0.00087 -0.00002 0.00000 -0.00004 -0.00004 0.00083 D21 -3.13765 -0.00015 0.00000 -0.00034 -0.00034 -3.13799 D22 -0.00049 -0.00002 0.00000 -0.00005 -0.00005 -0.00054 D23 0.01908 -0.00004 0.00000 -0.00008 -0.00008 0.01900 D24 -3.12694 0.00009 0.00000 0.00021 0.00021 -3.12673 D25 -0.36839 0.00019 0.00000 0.00043 0.00043 -0.36796 D26 2.72223 0.00030 0.00000 0.00067 0.00067 2.72291 D27 2.78751 0.00031 0.00000 0.00068 0.00068 2.78819 D28 -0.40505 0.00042 0.00000 0.00092 0.00092 -0.40413 D29 -0.02025 0.00014 0.00000 0.00032 0.00032 -0.01993 D30 3.13930 0.00013 0.00000 0.00030 0.00030 3.13959 D31 -3.10704 0.00004 0.00000 0.00008 0.00008 -3.10696 D32 0.05251 0.00002 0.00000 0.00005 0.00005 0.05256 D33 -2.76849 -0.00073 0.00000 -0.00161 -0.00161 -2.77011 D34 0.35687 -0.00072 0.00000 -0.00158 -0.00158 0.35529 D35 -1.94572 -0.00044 0.00000 -0.00098 -0.00098 -1.94670 D36 2.18923 0.00001 0.00000 0.00001 0.00001 2.18924 Item Value Threshold Converged? Maximum Force 0.022588 0.000450 NO RMS Force 0.002716 0.000300 NO Maximum Displacement 0.053548 0.001800 NO RMS Displacement 0.012451 0.001200 NO Predicted change in Energy=-2.043491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.457072 -1.041863 0.387463 2 6 0 -2.520296 -1.370714 1.299417 3 6 0 -1.288958 -0.567449 1.443375 4 6 0 -2.064379 0.726451 -0.557567 5 6 0 -3.258213 0.102674 -0.502328 6 1 0 -4.380613 -1.606032 0.274565 7 1 0 -2.633836 -2.218683 1.971762 8 1 0 -1.882724 1.582177 -1.205246 9 1 0 -4.107910 0.420818 -1.102698 10 6 0 -0.926123 0.257624 0.256821 11 6 0 0.345475 0.511589 -0.091170 12 1 0 1.199588 0.156274 0.466345 13 6 0 -0.581862 -0.544834 2.595046 14 1 0 -0.839616 -1.131918 3.463938 15 1 0 0.294586 0.070432 2.741588 16 1 0 0.623312 1.106390 -0.949485 17 16 0 4.132053 1.967655 -1.631380 18 8 0 3.118488 2.390040 -0.754605 19 8 0 4.589238 2.240267 -2.930851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348093 0.000000 3 C 2.457792 1.477211 0.000000 4 C 2.441231 2.838019 2.505838 0.000000 5 C 1.463297 2.441655 2.848295 1.348105 0.000000 6 H 1.088099 2.136931 3.464549 3.390849 2.187012 7 H 2.138370 1.088113 2.194189 3.923723 3.449589 8 H 3.449765 3.924207 3.462462 1.088464 2.138923 9 H 2.187146 3.391204 3.925003 2.136960 1.087955 10 C 2.848058 2.505968 1.490068 1.476026 2.457429 11 C 4.135417 3.699925 2.488076 2.463958 3.650045 12 H 4.808975 4.106487 2.769697 3.467993 4.562147 13 C 3.658865 2.473511 1.351608 3.708503 4.144375 14 H 4.040283 2.750792 2.145510 4.596312 4.806776 15 H 4.566623 3.475675 2.144729 4.108467 4.811071 16 H 4.801245 4.590847 3.490600 2.742560 4.034058 17 S 8.409980 7.999252 6.728167 6.410105 7.705124 18 O 7.504683 7.082243 5.744861 5.446877 6.779233 19 O 9.301972 9.026617 7.846674 7.224592 8.488198 6 7 8 9 10 6 H 0.000000 7 H 2.511383 0.000000 8 H 4.312072 5.010398 0.000000 9 H 2.465633 4.311863 2.512116 0.000000 10 C 3.925178 3.462572 2.192525 3.463913 0.000000 11 C 5.191723 4.537221 2.711493 4.567721 1.342594 12 H 5.855010 4.754140 3.785242 5.540886 2.138415 13 C 4.576164 2.720451 4.545178 5.199886 2.495947 14 H 4.789106 2.574271 5.500515 5.826397 3.496272 15 H 5.545648 3.795832 4.754319 5.855192 2.774751 16 H 5.821924 5.495345 2.563591 4.783089 2.139235 17 S 9.427054 8.734147 6.042163 8.400548 5.663450 18 O 8.559457 7.858921 5.086044 7.497989 4.682848 19 O 10.272630 9.802583 6.730311 9.071544 6.671681 11 12 13 14 15 11 C 0.000000 12 H 1.080083 0.000000 13 C 3.031789 2.862951 0.000000 14 H 4.091987 3.847514 1.079851 0.000000 15 H 2.867356 2.450128 1.080827 1.803844 0.000000 16 H 1.080595 1.799830 4.091783 5.160280 3.847765 17 S 4.339418 4.034960 6.811482 7.764479 6.119515 18 O 3.414428 3.187884 5.790185 6.772510 5.057506 19 O 5.390884 5.231987 8.064279 9.040875 7.438332 16 17 18 19 16 H 0.000000 17 S 3.676687 0.000000 18 O 2.812764 1.405155 0.000000 19 O 4.576030 1.404264 2.630890 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 -4.140703 0.773506 -0.413125 2 6 0 -3.768926 -0.514218 -0.557698 3 6 0 -2.463904 -0.986797 -0.051992 4 6 0 -1.966070 1.406791 0.497661 5 6 0 -3.243125 1.739118 0.221844 6 1 0 -5.103896 1.142097 -0.760053 7 1 0 -4.409307 -1.256129 -1.030426 8 1 0 -1.272632 2.098797 0.972029 9 1 0 -3.652321 2.718910 0.458936 10 6 0 -1.436914 0.074553 0.145826 11 6 0 -0.124596 -0.139434 -0.040161 12 1 0 0.289893 -1.094339 -0.328149 13 6 0 -2.246790 -2.283517 0.261412 14 1 0 -2.985771 -3.059887 0.130123 15 1 0 -1.317499 -2.646175 0.677448 16 1 0 0.630842 0.620814 0.097756 17 16 0 4.212989 -0.165284 -0.163592 18 8 0 3.184337 -0.343579 0.776911 19 8 0 5.160542 0.806136 -0.524762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2995733 0.2575944 0.2379201 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 299.8892165655 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000938 -0.000033 0.000135 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118934574469E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001496550 -0.000134091 0.000292269 2 6 0.001065607 0.001648880 -0.000219101 3 6 0.006086745 0.000665682 0.010160524 4 6 -0.000547367 -0.001230124 0.000554759 5 6 0.001159702 0.000544303 0.000688176 6 1 0.000026134 0.000176599 0.000211718 7 1 -0.000195924 0.000562455 0.000302345 8 1 0.000105692 -0.000427525 -0.000284025 9 1 0.000202358 -0.000165739 -0.000141878 10 6 0.002130645 -0.000899280 0.000552726 11 6 -0.003314091 0.000476384 0.001827873 12 1 -0.000362769 -0.000063147 0.000073953 13 6 -0.006564129 -0.001122374 -0.012296592 14 1 -0.000238008 0.000347494 -0.001131411 15 1 -0.000905979 -0.000397946 -0.000720278 16 1 -0.000188115 0.000256402 0.000411918 17 16 0.000205042 0.000241317 0.000114753 18 8 -0.000162324 -0.000482529 -0.000399988 19 8 0.000000232 0.000003239 0.000002258 ------------------------------------------------------------------- Cartesian Forces: Max 0.012296592 RMS 0.002553818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016107538 RMS 0.001957005 Search for a local minimum. Step number 76 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 76 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01214260 RMS(Int)= 0.00001087 Iteration 2 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54753 -0.00170 0.00000 -0.00528 -0.00528 2.54225 R2 2.76523 -0.00070 0.00000 -0.00218 -0.00218 2.76305 R3 2.05621 -0.00014 0.00000 -0.00042 -0.00042 2.05579 R4 2.79152 -0.00290 0.00000 -0.00899 -0.00899 2.78253 R5 2.05624 -0.00023 0.00000 -0.00072 -0.00072 2.05552 R6 2.81582 -0.00319 0.00000 -0.00990 -0.00989 2.80593 R7 2.55417 -0.01611 0.00000 -0.05000 -0.05000 2.50417 R8 2.54755 -0.00176 0.00000 -0.00547 -0.00547 2.54208 R9 2.05690 -0.00015 0.00000 -0.00046 -0.00046 2.05643 R10 2.78928 -0.00128 0.00000 -0.00397 -0.00397 2.78531 R11 2.05594 -0.00013 0.00000 -0.00040 -0.00040 2.05554 R12 2.53714 -0.00406 0.00000 -0.01262 -0.01262 2.52452 R13 2.04106 -0.00026 0.00000 -0.00081 -0.00081 2.04025 R14 2.04203 -0.00023 0.00000 -0.00073 -0.00073 2.04130 R15 6.02423 -0.00003 0.00000 -0.00010 -0.00010 6.02413 R16 2.04062 -0.00104 0.00000 -0.00324 -0.00324 2.03739 R17 2.04247 -0.00106 0.00000 -0.00329 -0.00329 2.03918 R18 2.65536 0.00000 0.00000 0.00000 0.00000 2.65536 R19 2.65367 0.00000 0.00000 0.00000 0.00000 2.65367 A1 2.10332 -0.00009 0.00000 -0.00029 -0.00029 2.10303 A2 2.13354 -0.00001 0.00000 -0.00003 -0.00003 2.13351 A3 2.04631 0.00010 0.00000 0.00032 0.00033 2.04664 A4 2.10890 -0.00017 0.00000 -0.00053 -0.00053 2.10837 A5 2.13600 0.00016 0.00000 0.00050 0.00050 2.13650 A6 2.03815 0.00001 0.00000 0.00003 0.00003 2.03818 A7 2.01138 0.00091 0.00000 0.00282 0.00282 2.01420 A8 2.12729 -0.00039 0.00000 -0.00122 -0.00122 2.12607 A9 2.14345 -0.00051 0.00000 -0.00159 -0.00159 2.14186 A10 2.13642 0.00010 0.00000 0.00030 0.00030 2.13672 A11 2.10987 -0.00020 0.00000 -0.00063 -0.00064 2.10923 A12 2.03680 0.00011 0.00000 0.00034 0.00034 2.03714 A13 2.10270 -0.00016 0.00000 -0.00051 -0.00051 2.10219 A14 2.04670 0.00013 0.00000 0.00041 0.00041 2.04711 A15 2.13378 0.00003 0.00000 0.00010 0.00010 2.13388 A16 2.01247 0.00007 0.00000 0.00023 0.00023 2.01270 A17 2.14333 -0.00026 0.00000 -0.00082 -0.00082 2.14251 A18 2.12621 0.00019 0.00000 0.00060 0.00060 2.12681 A19 2.15670 -0.00011 0.00000 -0.00035 -0.00035 2.15634 A20 2.15738 -0.00007 0.00000 -0.00021 -0.00021 2.15717 A21 1.96899 0.00018 0.00000 0.00056 0.00056 1.96955 A22 1.61861 -0.00025 0.00000 -0.00077 -0.00077 1.61784 A23 2.15513 -0.00041 0.00000 -0.00127 -0.00127 2.15386 A24 2.15230 -0.00042 0.00000 -0.00131 -0.00131 2.15099 A25 1.97572 0.00083 0.00000 0.00258 0.00258 1.97830 A26 2.42476 0.00000 0.00000 -0.00001 -0.00001 2.42475 A27 2.05165 0.00075 0.00000 0.00234 0.00234 2.05399 D1 0.02508 -0.00016 0.00000 -0.00049 -0.00049 0.02459 D2 -3.13489 -0.00011 0.00000 -0.00033 -0.00033 -3.13522 D3 -3.12116 -0.00011 0.00000 -0.00035 -0.00035 -3.12152 D4 0.00205 -0.00006 0.00000 -0.00020 -0.00020 0.00186 D5 0.16613 -0.00030 0.00000 -0.00094 -0.00094 0.16519 D6 -2.97152 -0.00023 0.00000 -0.00071 -0.00071 -2.97223 D7 -2.97104 -0.00034 0.00000 -0.00107 -0.00107 -2.97211 D8 0.17450 -0.00027 0.00000 -0.00084 -0.00084 0.17366 D9 -0.37357 0.00049 0.00000 0.00151 0.00151 -0.37205 D10 2.71958 0.00058 0.00000 0.00179 0.00179 2.72136 D11 2.78541 0.00044 0.00000 0.00136 0.00136 2.78677 D12 -0.40464 0.00053 0.00000 0.00163 0.00163 -0.40300 D13 0.52847 -0.00059 0.00000 -0.00182 -0.00182 0.52665 D14 -2.56184 -0.00064 0.00000 -0.00199 -0.00199 -2.56383 D15 -2.56417 -0.00068 0.00000 -0.00211 -0.00211 -2.56628 D16 0.62870 -0.00073 0.00000 -0.00228 -0.00228 0.62642 D17 0.04314 -0.00008 0.00000 -0.00026 -0.00026 0.04288 D18 -3.08861 -0.00008 0.00000 -0.00024 -0.00024 -3.08886 D19 3.13258 0.00005 0.00000 0.00016 0.00016 3.13274 D20 0.00083 0.00006 0.00000 0.00017 0.00017 0.00101 D21 -3.13799 0.00009 0.00000 0.00029 0.00029 -3.13770 D22 -0.00054 0.00002 0.00000 0.00006 0.00006 -0.00049 D23 0.01900 0.00004 0.00000 0.00013 0.00013 0.01913 D24 -3.12673 -0.00004 0.00000 -0.00011 -0.00011 -3.12684 D25 -0.36796 0.00055 0.00000 0.00172 0.00171 -0.36625 D26 2.72291 0.00059 0.00000 0.00184 0.00184 2.72474 D27 2.78819 0.00050 0.00000 0.00156 0.00156 2.78974 D28 -0.40413 0.00054 0.00000 0.00168 0.00168 -0.40245 D29 -0.01993 0.00008 0.00000 0.00024 0.00024 -0.01969 D30 3.13959 0.00008 0.00000 0.00024 0.00024 3.13984 D31 -3.10696 0.00002 0.00000 0.00007 0.00007 -3.10689 D32 0.05256 0.00002 0.00000 0.00008 0.00008 0.05264 D33 -2.77011 -0.00073 0.00000 -0.00225 -0.00225 -2.77236 D34 0.35529 -0.00073 0.00000 -0.00226 -0.00226 0.35302 D35 -1.94670 -0.00045 0.00000 -0.00139 -0.00139 -1.94808 D36 2.18924 0.00001 0.00000 0.00002 0.00002 2.18926 Item Value Threshold Converged? Maximum Force 0.016108 0.000450 NO RMS Force 0.001957 0.000300 NO Maximum Displacement 0.053942 0.001800 NO RMS Displacement 0.012139 0.001200 NO Predicted change in Energy=-2.158594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449868 -1.040367 0.394038 2 6 0 -2.513480 -1.366773 1.303138 3 6 0 -1.286046 -0.565428 1.442315 4 6 0 -2.061423 0.724557 -0.553635 5 6 0 -3.252513 0.101903 -0.497104 6 1 0 -4.373302 -1.604789 0.283710 7 1 0 -2.625326 -2.213053 1.977279 8 1 0 -1.880048 1.579331 -1.202237 9 1 0 -4.102484 0.418908 -1.097308 10 6 0 -0.924843 0.257145 0.260099 11 6 0 0.340668 0.510517 -0.084807 12 1 0 1.193803 0.155415 0.473507 13 6 0 -0.590460 -0.543089 2.570003 14 1 0 -0.847185 -1.129511 3.437519 15 1 0 0.284830 0.071597 2.713043 16 1 0 0.618787 1.105499 -0.942421 17 16 0 4.129087 1.965198 -1.625994 18 8 0 3.113503 2.386462 -0.751012 19 8 0 4.587437 2.237377 -2.925141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345298 0.000000 3 C 2.450832 1.472453 0.000000 4 C 2.437380 2.832953 2.499817 0.000000 5 C 1.462144 2.438043 2.841420 1.345209 0.000000 6 H 1.087876 2.134203 3.457425 3.387003 2.186010 7 H 2.135817 1.087734 2.189640 3.918299 3.446006 8 H 3.446048 3.918886 3.456369 1.088218 2.136273 9 H 2.186208 3.387585 3.918026 2.134229 1.087744 10 C 2.842047 2.499762 1.484833 1.473924 2.452653 11 C 4.123433 3.687380 2.477087 2.456757 3.639767 12 H 4.795820 4.092590 2.758234 3.460555 4.551337 13 C 3.627441 2.445692 1.325149 3.678012 4.112139 14 H 4.005582 2.718164 2.119346 4.565222 4.773180 15 H 4.534559 3.447793 2.118538 4.074610 4.776898 16 H 4.790075 4.578838 3.479562 2.734922 4.023987 17 S 8.399673 7.987837 6.718798 6.404027 7.696380 18 O 7.492138 7.068892 5.734140 5.438818 6.768296 19 O 9.292946 9.016167 7.837614 7.219419 8.480591 6 7 8 9 10 6 H 0.000000 7 H 2.508702 0.000000 8 H 4.308477 5.004691 0.000000 9 H 2.464935 4.308399 2.509345 0.000000 10 C 3.919085 3.455753 2.190667 3.459209 0.000000 11 C 5.179946 4.524064 2.706029 4.557977 1.335918 12 H 5.841832 4.738851 3.779447 5.530601 2.131795 13 C 4.545793 2.698292 4.516359 5.168067 2.467355 14 H 4.754567 2.543255 5.471012 5.793033 3.467685 15 H 5.514537 3.772264 4.721163 5.821334 2.741290 16 H 5.811197 5.482855 2.556599 4.773447 2.132733 17 S 9.417133 8.721436 6.036403 8.392215 5.658356 18 O 8.547104 7.844314 5.078446 7.487433 4.675956 19 O 10.264201 9.791016 6.725310 9.064355 6.667256 11 12 13 14 15 11 C 0.000000 12 H 1.079653 0.000000 13 C 3.004181 2.840210 0.000000 14 H 4.062939 3.821260 1.078139 0.000000 15 H 2.832620 2.418425 1.079088 1.802493 0.000000 16 H 1.080210 1.799487 4.064141 5.131103 3.813515 17 S 4.340906 4.037216 6.794999 7.744654 6.098465 18 O 3.413445 3.187831 5.773278 6.752252 5.035838 19 O 5.393013 5.234705 8.046006 9.019673 7.415670 16 17 18 19 16 H 0.000000 17 S 3.678119 0.000000 18 O 2.810891 1.405157 0.000000 19 O 4.578484 1.404262 2.630883 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 -4.135342 0.764315 -0.412999 2 6 0 -3.761567 -0.520346 -0.553584 3 6 0 -2.458829 -0.986037 -0.049480 4 6 0 -1.964978 1.403613 0.493445 5 6 0 -3.239796 1.732853 0.217713 6 1 0 -5.099528 1.129519 -0.760051 7 1 0 -4.400206 -1.265359 -1.022905 8 1 0 -1.272080 2.097550 0.965211 9 1 0 -3.650052 2.712703 0.451745 10 6 0 -1.436046 0.072480 0.145926 11 6 0 -0.130192 -0.141484 -0.037490 12 1 0 0.283599 -1.097053 -0.322650 13 6 0 -2.242979 -2.256418 0.259652 14 1 0 -2.980074 -3.032445 0.129822 15 1 0 -1.313588 -2.614496 0.674916 16 1 0 0.625040 0.618641 0.099209 17 16 0 4.208840 -0.166489 -0.162530 18 8 0 3.178647 -0.340937 0.777010 19 8 0 5.156831 0.803550 -0.526249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3269230 0.2582132 0.2387004 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 300.4852931146 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001082 0.000038 -0.000047 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117392122312E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001568718 -0.000539806 -0.001285388 2 6 -0.001593134 -0.001984841 0.000286177 3 6 -0.009284115 -0.000310626 -0.014282300 4 6 0.000742390 0.001250044 -0.000901416 5 6 -0.002028632 -0.000065683 -0.000104902 6 1 -0.000301568 0.000089430 0.000104390 7 1 -0.000408286 0.000039691 0.000538682 8 1 0.000162823 -0.000120609 -0.000503247 9 1 -0.000099104 -0.000152973 -0.000279077 10 6 -0.003662728 -0.000151365 -0.001562721 11 6 0.004796842 0.002258941 -0.000790440 12 1 0.000415089 -0.000108729 0.000085433 13 6 0.010858952 -0.000600176 0.016315470 14 1 0.000321757 -0.000454668 0.001605665 15 1 0.001279657 0.000531699 0.001031252 16 1 0.000329190 0.000558149 0.000023960 17 16 0.000202549 0.000239367 0.000114226 18 8 -0.000164129 -0.000481558 -0.000396359 19 8 0.000001167 0.000003713 0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.016315470 RMS 0.003616170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022660059 RMS 0.002744916 Search for a local minimum. Step number 77 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 77 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01261828 RMS(Int)= 0.00000936 Iteration 2 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54225 0.00241 0.00000 0.00533 0.00533 2.54757 R2 2.76305 0.00095 0.00000 0.00209 0.00208 2.76514 R3 2.05579 0.00020 0.00000 0.00044 0.00044 2.05623 R4 2.78253 0.00405 0.00000 0.00894 0.00894 2.79148 R5 2.05552 0.00034 0.00000 0.00076 0.00076 2.05628 R6 2.80593 0.00451 0.00000 0.00995 0.00995 2.81587 R7 2.50417 0.02266 0.00000 0.05000 0.05000 2.55417 R8 2.54208 0.00250 0.00000 0.00551 0.00551 2.54759 R9 2.05643 0.00023 0.00000 0.00051 0.00051 2.05695 R10 2.78531 0.00182 0.00000 0.00401 0.00401 2.78932 R11 2.05554 0.00019 0.00000 0.00041 0.00041 2.05595 R12 2.52452 0.00600 0.00000 0.01325 0.01325 2.53777 R13 2.04025 0.00037 0.00000 0.00082 0.00082 2.04107 R14 2.04130 0.00037 0.00000 0.00082 0.00082 2.04212 R15 6.02413 -0.00003 0.00000 -0.00008 -0.00008 6.02405 R16 2.03739 0.00146 0.00000 0.00323 0.00323 2.04061 R17 2.03918 0.00148 0.00000 0.00326 0.00326 2.04244 R18 2.65536 0.00000 0.00000 0.00001 0.00001 2.65537 R19 2.65367 0.00000 0.00000 0.00000 0.00000 2.65367 A1 2.10303 0.00016 0.00000 0.00036 0.00036 2.10339 A2 2.13351 -0.00002 0.00000 -0.00003 -0.00003 2.13347 A3 2.04664 -0.00015 0.00000 -0.00033 -0.00033 2.04631 A4 2.10837 0.00037 0.00000 0.00081 0.00082 2.10918 A5 2.13650 -0.00031 0.00000 -0.00069 -0.00070 2.13581 A6 2.03818 -0.00006 0.00000 -0.00012 -0.00012 2.03806 A7 2.01420 -0.00108 0.00000 -0.00239 -0.00239 2.01181 A8 2.12607 0.00039 0.00000 0.00086 0.00086 2.12693 A9 2.14186 0.00069 0.00000 0.00153 0.00153 2.14338 A10 2.13672 -0.00022 0.00000 -0.00048 -0.00048 2.13624 A11 2.10923 0.00041 0.00000 0.00090 0.00090 2.11013 A12 2.03714 -0.00019 0.00000 -0.00042 -0.00042 2.03672 A13 2.10219 0.00026 0.00000 0.00057 0.00057 2.10275 A14 2.04711 -0.00019 0.00000 -0.00041 -0.00041 2.04670 A15 2.13388 -0.00007 0.00000 -0.00016 -0.00016 2.13372 A16 2.01270 0.00007 0.00000 0.00016 0.00016 2.01286 A17 2.14251 0.00036 0.00000 0.00079 0.00079 2.14330 A18 2.12681 -0.00042 0.00000 -0.00094 -0.00094 2.12587 A19 2.15634 0.00025 0.00000 0.00054 0.00054 2.15689 A20 2.15717 0.00013 0.00000 0.00030 0.00030 2.15746 A21 1.96955 -0.00038 0.00000 -0.00084 -0.00084 1.96871 A22 1.61784 -0.00026 0.00000 -0.00057 -0.00057 1.61726 A23 2.15386 0.00057 0.00000 0.00125 0.00125 2.15511 A24 2.15099 0.00063 0.00000 0.00139 0.00139 2.15237 A25 1.97830 -0.00120 0.00000 -0.00264 -0.00264 1.97567 A26 2.42475 0.00000 0.00000 -0.00001 -0.00001 2.42474 A27 2.05399 0.00075 0.00000 0.00165 0.00165 2.05565 D1 0.02459 0.00013 0.00000 0.00028 0.00028 0.02486 D2 -3.13522 0.00000 0.00000 0.00000 0.00000 -3.13523 D3 -3.12152 0.00014 0.00000 0.00031 0.00031 -3.12121 D4 0.00186 0.00001 0.00000 0.00003 0.00003 0.00189 D5 0.16519 -0.00008 0.00000 -0.00017 -0.00017 0.16502 D6 -2.97223 -0.00020 0.00000 -0.00044 -0.00044 -2.97267 D7 -2.97211 -0.00009 0.00000 -0.00020 -0.00020 -2.97231 D8 0.17366 -0.00022 0.00000 -0.00048 -0.00048 0.17318 D9 -0.37205 0.00039 0.00000 0.00087 0.00087 -0.37119 D10 2.72136 0.00041 0.00000 0.00091 0.00091 2.72227 D11 2.78677 0.00052 0.00000 0.00114 0.00114 2.78791 D12 -0.40300 0.00053 0.00000 0.00118 0.00118 -0.40182 D13 0.52665 -0.00066 0.00000 -0.00145 -0.00145 0.52520 D14 -2.56383 -0.00074 0.00000 -0.00163 -0.00163 -2.56547 D15 -2.56628 -0.00067 0.00000 -0.00147 -0.00147 -2.56775 D16 0.62642 -0.00075 0.00000 -0.00165 -0.00165 0.62477 D17 0.04288 0.00001 0.00000 0.00001 0.00001 0.04289 D18 -3.08886 0.00002 0.00000 0.00004 0.00004 -3.08882 D19 3.13274 -0.00003 0.00000 -0.00006 -0.00006 3.13268 D20 0.00101 -0.00001 0.00000 -0.00003 -0.00003 0.00098 D21 -3.13770 -0.00015 0.00000 -0.00034 -0.00034 -3.13803 D22 -0.00049 -0.00002 0.00000 -0.00005 -0.00005 -0.00054 D23 0.01913 -0.00003 0.00000 -0.00007 -0.00007 0.01906 D24 -3.12684 0.00010 0.00000 0.00022 0.00021 -3.12663 D25 -0.36625 0.00019 0.00000 0.00042 0.00042 -0.36583 D26 2.72474 0.00030 0.00000 0.00065 0.00065 2.72539 D27 2.78974 0.00030 0.00000 0.00067 0.00067 2.79041 D28 -0.40245 0.00041 0.00000 0.00090 0.00090 -0.40155 D29 -0.01969 0.00014 0.00000 0.00030 0.00030 -0.01939 D30 3.13984 0.00012 0.00000 0.00028 0.00028 3.14011 D31 -3.10689 0.00003 0.00000 0.00007 0.00007 -3.10682 D32 0.05264 0.00002 0.00000 0.00005 0.00005 0.05268 D33 -2.77236 -0.00073 0.00000 -0.00162 -0.00162 -2.77397 D34 0.35302 -0.00072 0.00000 -0.00158 -0.00158 0.35144 D35 -1.94808 -0.00044 0.00000 -0.00098 -0.00098 -1.94906 D36 2.18926 0.00001 0.00000 0.00001 0.00001 2.18927 Item Value Threshold Converged? Maximum Force 0.022660 0.000450 NO RMS Force 0.002745 0.000300 NO Maximum Displacement 0.054066 0.001800 NO RMS Displacement 0.012623 0.001200 NO Predicted change in Energy=-2.014549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.458159 -1.041002 0.387745 2 6 0 -2.522092 -1.369649 1.300538 3 6 0 -1.289628 -0.568055 1.443917 4 6 0 -2.063530 0.725150 -0.558498 5 6 0 -3.257710 0.101960 -0.503630 6 1 0 -4.382381 -1.604198 0.275474 7 1 0 -2.637208 -2.216390 1.974199 8 1 0 -1.880925 1.579724 -1.207473 9 1 0 -4.106532 0.419500 -1.105571 10 6 0 -0.926166 0.257408 0.257791 11 6 0 0.345925 0.513203 -0.088339 12 1 0 1.199812 0.158860 0.470148 13 6 0 -0.581694 -0.547536 2.595112 14 1 0 -0.839787 -1.134957 3.463670 15 1 0 0.295801 0.066212 2.741654 16 1 0 0.624349 1.108691 -0.946052 17 16 0 4.133322 1.970070 -1.633652 18 8 0 3.116766 2.389668 -0.758993 19 8 0 4.590973 2.242239 -2.933049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348117 0.000000 3 C 2.457988 1.477186 0.000000 4 C 2.441241 2.838040 2.506186 0.000000 5 C 1.463247 2.441677 2.848720 1.348126 0.000000 6 H 1.088108 2.136924 3.464675 3.390935 2.186975 7 H 2.138301 1.088137 2.194124 3.923814 3.449551 8 H 3.449724 3.924285 3.463012 1.088490 2.138859 9 H 2.187109 3.391292 3.925570 2.136953 1.087963 10 C 2.848464 2.506315 1.490096 1.476044 2.457646 11 C 4.136819 3.701302 2.488365 2.464030 3.650723 12 H 4.810733 4.108340 2.770188 3.468169 4.563002 13 C 3.659239 2.473245 1.351608 3.709558 4.145493 14 H 4.040547 2.750341 2.145493 4.597323 4.807888 15 H 4.567168 3.475491 2.144761 4.109944 4.812545 16 H 4.802819 4.592322 3.490950 2.742625 4.034802 17 S 8.413275 8.003608 6.732154 6.411455 7.706760 18 O 7.504276 7.083139 5.746063 5.444841 6.777372 19 O 9.305691 9.031317 7.850927 7.226511 8.490272 6 7 8 9 10 6 H 0.000000 7 H 2.511190 0.000000 8 H 4.312049 5.010537 0.000000 9 H 2.465508 4.311822 2.511937 0.000000 10 C 3.925724 3.463148 2.192506 3.464066 0.000000 11 C 5.193518 4.539144 2.710865 4.568141 1.342928 12 H 5.857230 4.756753 3.784734 5.541489 2.138829 13 C 4.576295 2.719512 4.546745 5.201413 2.495930 14 H 4.789025 2.572692 5.502094 5.828029 3.496256 15 H 5.545962 3.794970 4.756517 5.857174 2.774767 16 H 5.824022 5.497434 2.562540 4.783478 2.139630 17 S 9.430660 8.739743 6.041951 8.401091 5.666497 18 O 8.559106 7.860937 5.082722 7.495179 4.682487 19 O 10.276711 9.808520 6.730677 9.072411 6.675316 11 12 13 14 15 11 C 0.000000 12 H 1.080088 0.000000 13 C 3.030933 2.861508 0.000000 14 H 4.091347 3.846440 1.079847 0.000000 15 H 2.865515 2.446540 1.080813 1.803794 0.000000 16 H 1.080646 1.799710 4.091145 5.159777 3.846281 17 S 4.342215 4.038804 6.815582 7.768893 6.123279 18 O 3.412983 3.187790 5.792736 6.775557 5.060713 19 O 5.394661 5.236621 8.068451 9.045254 7.442167 16 17 18 19 16 H 0.000000 17 S 3.677997 0.000000 18 O 2.808565 1.405160 0.000000 19 O 4.578996 1.404262 2.630882 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 -4.141648 0.774886 -0.412067 2 6 0 -3.771227 -0.513363 -0.555670 3 6 0 -2.465801 -0.986791 -0.051878 4 6 0 -1.965401 1.407121 0.495615 5 6 0 -3.242294 1.740518 0.220237 6 1 0 -5.105165 1.143805 -0.757775 7 1 0 -4.413307 -1.255225 -1.026220 8 1 0 -1.270805 2.099343 0.968030 9 1 0 -3.649996 2.721320 0.455758 10 6 0 -1.437840 0.073647 0.145997 11 6 0 -0.125179 -0.142250 -0.037750 12 1 0 0.288728 -1.097868 -0.324219 13 6 0 -2.249063 -2.284038 0.259601 14 1 0 -2.988660 -3.059793 0.128190 15 1 0 -1.319543 -2.647833 0.674093 16 1 0 0.631118 0.617128 0.100656 17 16 0 4.215170 -0.165690 -0.162845 18 8 0 3.183640 -0.340895 0.775092 19 8 0 5.163313 0.804867 -0.524780 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3003529 0.2574198 0.2377424 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 299.8683799143 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000940 -0.000033 0.000139 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119223219475E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001514350 -0.000129145 0.000313001 2 6 0.001051131 0.001654835 -0.000243691 3 6 0.006087601 0.000669463 0.010070376 4 6 -0.000512360 -0.001246872 0.000582462 5 6 0.001187017 0.000543818 0.000692571 6 1 0.000030271 0.000175578 0.000209731 7 1 -0.000189266 0.000557206 0.000290722 8 1 0.000105796 -0.000428432 -0.000274377 9 1 0.000203880 -0.000163661 -0.000137098 10 6 0.002443893 -0.000831810 0.000462400 11 6 -0.003655946 0.000398712 0.001903668 12 1 -0.000395149 -0.000064734 0.000078902 13 6 -0.006554126 -0.001085711 -0.012246862 14 1 -0.000236829 0.000346399 -0.001126993 15 1 -0.000904475 -0.000393094 -0.000717982 16 1 -0.000211516 0.000238652 0.000426349 17 16 0.000203774 0.000240698 0.000114472 18 8 -0.000168240 -0.000485232 -0.000400163 19 8 0.000000194 0.000003327 0.000002511 ------------------------------------------------------------------- Cartesian Forces: Max 0.012246862 RMS 0.002556395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016050187 RMS 0.001964974 Search for a local minimum. Step number 78 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 78 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01229240 RMS(Int)= 0.00001088 Iteration 2 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54757 -0.00174 0.00000 -0.00541 -0.00541 2.54216 R2 2.76514 -0.00071 0.00000 -0.00222 -0.00223 2.76291 R3 2.05623 -0.00014 0.00000 -0.00043 -0.00043 2.05580 R4 2.79148 -0.00290 0.00000 -0.00905 -0.00905 2.78243 R5 2.05628 -0.00023 0.00000 -0.00073 -0.00073 2.05555 R6 2.81587 -0.00325 0.00000 -0.01012 -0.01012 2.80575 R7 2.55417 -0.01605 0.00000 -0.05000 -0.05000 2.50417 R8 2.54759 -0.00179 0.00000 -0.00558 -0.00559 2.54200 R9 2.05695 -0.00016 0.00000 -0.00048 -0.00048 2.05646 R10 2.78932 -0.00135 0.00000 -0.00421 -0.00421 2.78511 R11 2.05595 -0.00013 0.00000 -0.00041 -0.00041 2.05554 R12 2.53777 -0.00449 0.00000 -0.01398 -0.01398 2.52378 R13 2.04107 -0.00029 0.00000 -0.00090 -0.00090 2.04017 R14 2.04212 -0.00026 0.00000 -0.00081 -0.00081 2.04131 R15 6.02405 -0.00004 0.00000 -0.00012 -0.00012 6.02393 R16 2.04061 -0.00104 0.00000 -0.00323 -0.00323 2.03738 R17 2.04244 -0.00105 0.00000 -0.00329 -0.00329 2.03915 R18 2.65537 0.00000 0.00000 0.00001 0.00001 2.65537 R19 2.65367 0.00000 0.00000 -0.00001 -0.00001 2.65367 A1 2.10339 -0.00010 0.00000 -0.00031 -0.00031 2.10308 A2 2.13347 -0.00001 0.00000 -0.00003 -0.00003 2.13345 A3 2.04631 0.00011 0.00000 0.00033 0.00034 2.04665 A4 2.10918 -0.00018 0.00000 -0.00055 -0.00055 2.10863 A5 2.13581 0.00017 0.00000 0.00052 0.00052 2.13632 A6 2.03806 0.00001 0.00000 0.00004 0.00004 2.03810 A7 2.01181 0.00090 0.00000 0.00280 0.00280 2.01461 A8 2.12693 -0.00038 0.00000 -0.00118 -0.00118 2.12575 A9 2.14338 -0.00051 0.00000 -0.00160 -0.00161 2.14178 A10 2.13624 0.00010 0.00000 0.00032 0.00032 2.13656 A11 2.11013 -0.00021 0.00000 -0.00065 -0.00065 2.10947 A12 2.03672 0.00011 0.00000 0.00034 0.00034 2.03706 A13 2.10275 -0.00017 0.00000 -0.00052 -0.00052 2.10223 A14 2.04670 0.00013 0.00000 0.00042 0.00042 2.04712 A15 2.13372 0.00003 0.00000 0.00010 0.00010 2.13383 A16 2.01286 0.00010 0.00000 0.00030 0.00030 2.01316 A17 2.14330 -0.00028 0.00000 -0.00086 -0.00086 2.14243 A18 2.12587 0.00018 0.00000 0.00057 0.00057 2.12644 A19 2.15689 -0.00013 0.00000 -0.00039 -0.00039 2.15650 A20 2.15746 -0.00008 0.00000 -0.00024 -0.00024 2.15722 A21 1.96871 0.00020 0.00000 0.00063 0.00063 1.96935 A22 1.61726 -0.00028 0.00000 -0.00086 -0.00086 1.61640 A23 2.15511 -0.00041 0.00000 -0.00127 -0.00127 2.15384 A24 2.15237 -0.00042 0.00000 -0.00131 -0.00131 2.15106 A25 1.97567 0.00083 0.00000 0.00258 0.00258 1.97825 A26 2.42474 0.00000 0.00000 -0.00002 -0.00002 2.42472 A27 2.05565 0.00075 0.00000 0.00234 0.00234 2.05799 D1 0.02486 -0.00015 0.00000 -0.00048 -0.00048 0.02439 D2 -3.13523 -0.00010 0.00000 -0.00031 -0.00031 -3.13554 D3 -3.12121 -0.00011 0.00000 -0.00035 -0.00035 -3.12156 D4 0.00189 -0.00006 0.00000 -0.00019 -0.00019 0.00170 D5 0.16502 -0.00030 0.00000 -0.00094 -0.00094 0.16409 D6 -2.97267 -0.00023 0.00000 -0.00072 -0.00072 -2.97339 D7 -2.97231 -0.00034 0.00000 -0.00105 -0.00105 -2.97336 D8 0.17318 -0.00027 0.00000 -0.00083 -0.00083 0.17235 D9 -0.37119 0.00048 0.00000 0.00150 0.00150 -0.36968 D10 2.72227 0.00057 0.00000 0.00178 0.00178 2.72404 D11 2.78791 0.00043 0.00000 0.00134 0.00134 2.78925 D12 -0.40182 0.00052 0.00000 0.00162 0.00162 -0.40021 D13 0.52520 -0.00058 0.00000 -0.00179 -0.00179 0.52341 D14 -2.56547 -0.00063 0.00000 -0.00196 -0.00196 -2.56743 D15 -2.56775 -0.00067 0.00000 -0.00209 -0.00209 -2.56984 D16 0.62477 -0.00072 0.00000 -0.00226 -0.00226 0.62251 D17 0.04289 -0.00008 0.00000 -0.00026 -0.00026 0.04263 D18 -3.08882 -0.00008 0.00000 -0.00024 -0.00024 -3.08906 D19 3.13268 0.00005 0.00000 0.00016 0.00016 3.13285 D20 0.00098 0.00006 0.00000 0.00018 0.00018 0.00115 D21 -3.13803 0.00009 0.00000 0.00028 0.00028 -3.13775 D22 -0.00054 0.00002 0.00000 0.00005 0.00005 -0.00048 D23 0.01906 0.00004 0.00000 0.00011 0.00011 0.01917 D24 -3.12663 -0.00004 0.00000 -0.00012 -0.00012 -3.12674 D25 -0.36583 0.00055 0.00000 0.00170 0.00170 -0.36413 D26 2.72539 0.00058 0.00000 0.00182 0.00182 2.72721 D27 2.79041 0.00049 0.00000 0.00154 0.00154 2.79195 D28 -0.40155 0.00053 0.00000 0.00166 0.00166 -0.39989 D29 -0.01939 0.00007 0.00000 0.00022 0.00022 -0.01917 D30 3.14011 0.00007 0.00000 0.00023 0.00023 3.14034 D31 -3.10682 0.00002 0.00000 0.00005 0.00005 -3.10676 D32 0.05268 0.00002 0.00000 0.00006 0.00006 0.05274 D33 -2.77397 -0.00073 0.00000 -0.00227 -0.00227 -2.77624 D34 0.35144 -0.00073 0.00000 -0.00228 -0.00228 0.34916 D35 -1.94906 -0.00045 0.00000 -0.00139 -0.00139 -1.95045 D36 2.18927 0.00001 0.00000 0.00002 0.00002 2.18929 Item Value Threshold Converged? Maximum Force 0.016050 0.000450 NO RMS Force 0.001965 0.000300 NO Maximum Displacement 0.054152 0.001800 NO RMS Displacement 0.012289 0.001200 NO Predicted change in Energy=-2.131640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.450640 -1.039408 0.394196 2 6 0 -2.515035 -1.365622 1.304107 3 6 0 -1.286518 -0.565946 1.442746 4 6 0 -2.060246 0.723303 -0.554562 5 6 0 -3.251647 0.101290 -0.498472 6 1 0 -4.374749 -1.602845 0.284443 7 1 0 -2.628461 -2.210691 1.979531 8 1 0 -1.877855 1.576926 -1.204418 9 1 0 -4.100704 0.417724 -1.100273 10 6 0 -0.924720 0.256953 0.261057 11 6 0 0.340613 0.511974 -0.081772 12 1 0 1.193431 0.157822 0.477546 13 6 0 -0.590110 -0.545641 2.569965 14 1 0 -0.847158 -1.132400 3.437153 15 1 0 0.286209 0.067554 2.712998 16 1 0 0.619314 1.107608 -0.938749 17 16 0 4.129725 1.967373 -1.628091 18 8 0 3.111159 2.385863 -0.755238 19 8 0 4.588530 2.239061 -2.927179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345255 0.000000 3 C 2.450928 1.472398 0.000000 4 C 2.437311 2.832859 2.500011 0.000000 5 C 1.462069 2.437975 2.841701 1.345170 0.000000 6 H 1.087881 2.134134 3.457455 3.387007 2.185953 7 H 2.135690 1.087752 2.189551 3.918267 3.445884 8 H 3.445929 3.918838 3.456741 1.088234 2.136157 9 H 2.186150 3.387582 3.918443 2.134163 1.087747 10 C 2.842279 2.499961 1.484739 1.473817 2.452693 11 C 4.123947 3.687920 2.476615 2.456077 3.639592 12 H 4.796635 4.093508 2.757825 3.459975 4.551321 13 C 3.627728 2.445425 1.325149 3.678884 4.113101 14 H 4.005790 2.717736 2.119332 4.566071 4.774170 15 H 4.535003 3.447598 2.118568 4.075880 4.778190 16 H 4.790715 4.579456 3.479152 2.734105 4.023786 17 S 8.401923 7.991213 6.721863 6.404367 7.696945 18 O 7.490720 7.068847 5.734446 5.435789 6.765389 19 O 9.295598 9.019876 7.840950 7.220322 8.481571 6 7 8 9 10 6 H 0.000000 7 H 2.508450 0.000000 8 H 4.308380 5.004697 0.000000 9 H 2.464799 4.308277 2.509115 0.000000 10 C 3.919451 3.456176 2.190528 3.459183 0.000000 11 C 5.180851 4.525183 2.704821 4.557579 1.335528 12 H 5.843104 4.740535 3.778314 5.530364 2.131492 13 C 4.545854 2.697384 4.517693 5.169428 2.467221 14 H 4.754450 2.541734 5.472383 5.794539 3.467550 15 H 5.514766 3.771429 4.723084 5.823114 2.741210 16 H 5.812351 5.484115 2.554738 4.772903 2.132414 17 S 9.419678 8.726067 6.035144 8.391661 5.660550 18 O 8.545733 7.845413 5.074091 7.483555 4.674765 19 O 10.267187 9.795972 6.724616 9.064086 6.670047 11 12 13 14 15 11 C 0.000000 12 H 1.079611 0.000000 13 C 3.002750 2.837974 0.000000 14 H 4.061724 3.819418 1.078135 0.000000 15 H 2.830407 2.414217 1.079074 1.802446 0.000000 16 H 1.080215 1.799333 4.062883 5.129981 3.811552 17 S 4.343577 4.041040 6.798218 7.748204 6.101392 18 O 3.411882 3.187727 5.774953 6.754450 5.038210 19 O 5.396663 5.239314 8.049315 9.023203 7.418693 16 17 18 19 16 H 0.000000 17 S 3.679317 0.000000 18 O 2.806582 1.405164 0.000000 19 O 4.581344 1.404260 2.630875 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 -4.135776 0.765754 -0.411935 2 6 0 -3.763438 -0.519380 -0.551603 3 6 0 -2.460351 -0.985979 -0.049402 4 6 0 -1.963838 1.403797 0.491432 5 6 0 -3.238414 1.734197 0.216163 6 1 0 -5.100254 1.131362 -0.757765 7 1 0 -4.403788 -1.264284 -1.018801 8 1 0 -1.269726 2.097851 0.961273 9 1 0 -3.647108 2.715065 0.448670 10 6 0 -1.436666 0.071519 0.146091 11 6 0 -0.131193 -0.144291 -0.035019 12 1 0 0.281903 -1.100557 -0.318683 13 6 0 -2.244882 -2.256889 0.257812 14 1 0 -2.982597 -3.032296 0.127828 15 1 0 -1.315270 -2.616118 0.671546 16 1 0 0.624883 0.614912 0.102183 17 16 0 4.210475 -0.166898 -0.161790 18 8 0 3.177416 -0.338270 0.775176 19 8 0 5.159047 0.802278 -0.526282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3278472 0.2581059 0.2385816 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 300.4827443430 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001064 0.000037 -0.000042 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117608996503E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001615834 -0.000537926 -0.001303986 2 6 -0.001582665 -0.002012639 0.000326701 3 6 -0.009341267 -0.000322839 -0.014247268 4 6 0.000699654 0.001297283 -0.000941813 5 6 -0.002073868 -0.000074394 -0.000126971 6 1 -0.000304208 0.000086364 0.000100003 7 1 -0.000402909 0.000029510 0.000533277 8 1 0.000159581 -0.000110007 -0.000503615 9 1 -0.000104682 -0.000151048 -0.000278230 10 6 -0.004101553 -0.000239689 -0.001443543 11 6 0.005316922 0.002365750 -0.000939503 12 1 0.000461897 -0.000113757 0.000099730 13 6 0.010886250 -0.000620703 0.016367722 14 1 0.000324384 -0.000459132 0.001608841 15 1 0.001283683 0.000531758 0.001035749 16 1 0.000362137 0.000573009 -0.000005299 17 16 0.000200783 0.000238706 0.000114866 18 8 -0.000169565 -0.000484167 -0.000396990 19 8 0.000001259 0.000003921 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.016367722 RMS 0.003645711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022730319 RMS 0.002775087 Search for a local minimum. Step number 79 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 79 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01279310 RMS(Int)= 0.00000958 Iteration 2 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54216 0.00248 0.00000 0.00545 0.00545 2.54762 R2 2.76291 0.00097 0.00000 0.00213 0.00213 2.76504 R3 2.05580 0.00020 0.00000 0.00045 0.00045 2.05624 R4 2.78243 0.00409 0.00000 0.00900 0.00900 2.79143 R5 2.05555 0.00035 0.00000 0.00077 0.00077 2.05632 R6 2.80575 0.00462 0.00000 0.01017 0.01017 2.81592 R7 2.50417 0.02273 0.00000 0.05000 0.05000 2.55417 R8 2.54200 0.00256 0.00000 0.00562 0.00562 2.54763 R9 2.05646 0.00024 0.00000 0.00053 0.00053 2.05700 R10 2.78511 0.00193 0.00000 0.00424 0.00424 2.78935 R11 2.05554 0.00019 0.00000 0.00042 0.00042 2.05597 R12 2.52378 0.00663 0.00000 0.01459 0.01459 2.53837 R13 2.04017 0.00041 0.00000 0.00091 0.00091 2.04108 R14 2.04131 0.00041 0.00000 0.00091 0.00091 2.04222 R15 6.02393 -0.00004 0.00000 -0.00009 -0.00009 6.02384 R16 2.03738 0.00147 0.00000 0.00323 0.00323 2.04061 R17 2.03915 0.00148 0.00000 0.00326 0.00326 2.04241 R18 2.65537 0.00000 0.00000 0.00001 0.00001 2.65538 R19 2.65367 0.00000 0.00000 0.00000 0.00000 2.65367 A1 2.10308 0.00017 0.00000 0.00037 0.00037 2.10345 A2 2.13345 -0.00002 0.00000 -0.00004 -0.00004 2.13341 A3 2.04665 -0.00015 0.00000 -0.00034 -0.00034 2.04632 A4 2.10863 0.00038 0.00000 0.00083 0.00083 2.10946 A5 2.13632 -0.00032 0.00000 -0.00070 -0.00070 2.13562 A6 2.03810 -0.00006 0.00000 -0.00013 -0.00013 2.03796 A7 2.01461 -0.00108 0.00000 -0.00238 -0.00238 2.01223 A8 2.12575 0.00038 0.00000 0.00084 0.00084 2.12658 A9 2.14178 0.00070 0.00000 0.00155 0.00155 2.14333 A10 2.13656 -0.00022 0.00000 -0.00049 -0.00049 2.13607 A11 2.10947 0.00042 0.00000 0.00091 0.00091 2.11039 A12 2.03706 -0.00019 0.00000 -0.00042 -0.00042 2.03663 A13 2.10223 0.00026 0.00000 0.00058 0.00057 2.10280 A14 2.04712 -0.00019 0.00000 -0.00042 -0.00041 2.04671 A15 2.13383 -0.00007 0.00000 -0.00016 -0.00016 2.13367 A16 2.01316 0.00004 0.00000 0.00008 0.00008 2.01324 A17 2.14243 0.00038 0.00000 0.00083 0.00083 2.14326 A18 2.12644 -0.00041 0.00000 -0.00090 -0.00090 2.12554 A19 2.15650 0.00026 0.00000 0.00058 0.00058 2.15708 A20 2.15722 0.00015 0.00000 0.00033 0.00033 2.15755 A21 1.96935 -0.00041 0.00000 -0.00091 -0.00091 1.96844 A22 1.61640 -0.00029 0.00000 -0.00064 -0.00064 1.61576 A23 2.15384 0.00057 0.00000 0.00125 0.00125 2.15509 A24 2.15106 0.00063 0.00000 0.00139 0.00139 2.15245 A25 1.97825 -0.00120 0.00000 -0.00264 -0.00264 1.97561 A26 2.42472 0.00000 0.00000 -0.00001 -0.00001 2.42471 A27 2.05799 0.00075 0.00000 0.00164 0.00164 2.05963 D1 0.02439 0.00013 0.00000 0.00027 0.00027 0.02466 D2 -3.13554 0.00000 0.00000 -0.00001 -0.00001 -3.13555 D3 -3.12156 0.00014 0.00000 0.00032 0.00031 -3.12124 D4 0.00170 0.00001 0.00000 0.00003 0.00003 0.00173 D5 0.16409 -0.00007 0.00000 -0.00015 -0.00015 0.16394 D6 -2.97339 -0.00019 0.00000 -0.00042 -0.00042 -2.97381 D7 -2.97336 -0.00009 0.00000 -0.00019 -0.00019 -2.97355 D8 0.17235 -0.00021 0.00000 -0.00046 -0.00046 0.17188 D9 -0.36968 0.00038 0.00000 0.00083 0.00083 -0.36885 D10 2.72404 0.00040 0.00000 0.00088 0.00088 2.72492 D11 2.78925 0.00050 0.00000 0.00111 0.00111 2.79036 D12 -0.40021 0.00052 0.00000 0.00115 0.00115 -0.39906 D13 0.52341 -0.00065 0.00000 -0.00143 -0.00142 0.52198 D14 -2.56743 -0.00073 0.00000 -0.00160 -0.00160 -2.56903 D15 -2.56984 -0.00066 0.00000 -0.00145 -0.00145 -2.57128 D16 0.62251 -0.00074 0.00000 -0.00162 -0.00162 0.62089 D17 0.04263 0.00001 0.00000 0.00001 0.00001 0.04264 D18 -3.08906 0.00002 0.00000 0.00004 0.00004 -3.08902 D19 3.13285 -0.00002 0.00000 -0.00005 -0.00005 3.13280 D20 0.00115 -0.00001 0.00000 -0.00002 -0.00002 0.00113 D21 -3.13775 -0.00015 0.00000 -0.00033 -0.00033 -3.13808 D22 -0.00048 -0.00002 0.00000 -0.00005 -0.00005 -0.00053 D23 0.01917 -0.00003 0.00000 -0.00006 -0.00006 0.01911 D24 -3.12674 0.00010 0.00000 0.00022 0.00022 -3.12652 D25 -0.36413 0.00018 0.00000 0.00040 0.00040 -0.36373 D26 2.72721 0.00029 0.00000 0.00063 0.00063 2.72785 D27 2.79195 0.00030 0.00000 0.00066 0.00066 2.79261 D28 -0.39989 0.00040 0.00000 0.00089 0.00089 -0.39900 D29 -0.01917 0.00013 0.00000 0.00029 0.00029 -0.01888 D30 3.14034 0.00012 0.00000 0.00026 0.00026 3.14059 D31 -3.10676 0.00003 0.00000 0.00007 0.00007 -3.10670 D32 0.05274 0.00002 0.00000 0.00004 0.00004 0.05278 D33 -2.77624 -0.00074 0.00000 -0.00162 -0.00162 -2.77786 D34 0.34916 -0.00072 0.00000 -0.00158 -0.00158 0.34758 D35 -1.95045 -0.00044 0.00000 -0.00097 -0.00097 -1.95142 D36 2.18929 0.00001 0.00000 0.00001 0.00001 2.18931 Item Value Threshold Converged? Maximum Force 0.022730 0.000450 NO RMS Force 0.002775 0.000300 NO Maximum Displacement 0.054569 0.001800 NO RMS Displacement 0.012798 0.001200 NO Predicted change in Energy=-1.986273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.459167 -1.040123 0.387930 2 6 0 -2.523858 -1.368592 1.301597 3 6 0 -1.290290 -0.568657 1.444499 4 6 0 -2.062553 0.723891 -0.559395 5 6 0 -3.257085 0.101296 -0.504972 6 1 0 -4.384057 -1.602346 0.276206 7 1 0 -2.640569 -2.214133 1.976526 8 1 0 -1.878960 1.577332 -1.209624 9 1 0 -4.105001 0.418254 -1.108508 10 6 0 -0.926127 0.257197 0.258828 11 6 0 0.346460 0.514782 -0.085387 12 1 0 1.200084 0.161399 0.474115 13 6 0 -0.581604 -0.550231 2.595268 14 1 0 -0.840089 -1.137999 3.463469 15 1 0 0.296913 0.062012 2.741874 16 1 0 0.625520 1.110932 -0.942496 17 16 0 4.134337 1.972478 -1.636051 18 8 0 3.114846 2.389269 -0.763460 19 8 0 4.592337 2.244136 -2.935430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348140 0.000000 3 C 2.458179 1.477162 0.000000 4 C 2.441250 2.838059 2.506524 0.000000 5 C 1.463198 2.441697 2.849133 1.348145 0.000000 6 H 1.088118 2.136915 3.464797 3.391017 2.186939 7 H 2.138233 1.088159 2.194060 3.923899 3.449513 8 H 3.449681 3.924359 3.463549 1.088515 2.138796 9 H 2.187074 3.391377 3.926122 2.136945 1.087970 10 C 2.848858 2.506651 1.490122 1.476061 2.457857 11 C 4.138182 3.702641 2.488643 2.464093 3.651378 12 H 4.812453 4.110151 2.770666 3.468334 4.563835 13 C 3.659604 2.472984 1.351608 3.710592 4.146586 14 H 4.040803 2.749899 2.145477 4.598314 4.808976 15 H 4.567701 3.475310 2.144794 4.111392 4.813987 16 H 4.804345 4.593754 3.491288 2.742681 4.035519 17 S 8.416267 8.007751 6.736002 6.412456 7.708034 18 O 7.503603 7.083851 5.747140 5.442479 6.775186 19 O 9.309016 9.035730 7.854991 7.228018 8.491897 6 7 8 9 10 6 H 0.000000 7 H 2.511000 0.000000 8 H 4.312025 5.010669 0.000000 9 H 2.465387 4.311781 2.511761 0.000000 10 C 3.926255 3.463707 2.192487 3.464215 0.000000 11 C 5.195265 4.541014 2.710243 4.568545 1.343247 12 H 5.859403 4.759307 3.784225 5.542075 2.139229 13 C 4.576422 2.718593 4.548281 5.202907 2.495914 14 H 4.788943 2.571146 5.503642 5.829627 3.496240 15 H 5.546268 3.794126 4.758672 5.859113 2.774787 16 H 5.826060 5.499462 2.561505 4.783847 2.140012 17 S 9.433935 8.745157 6.041335 8.401226 5.669308 18 O 8.558471 7.862800 5.079015 7.492005 4.681908 19 O 10.280354 9.814194 6.730581 9.072771 6.678672 11 12 13 14 15 11 C 0.000000 12 H 1.080091 0.000000 13 C 3.030094 2.860091 0.000000 14 H 4.090717 3.845384 1.079842 0.000000 15 H 2.863715 2.443016 1.080799 1.803746 0.000000 16 H 1.080696 1.799590 4.090524 5.159286 3.844841 17 S 4.344818 4.042604 6.819693 7.773357 6.127147 18 O 3.411369 3.187680 5.795295 6.778646 5.064014 19 O 5.398229 5.241199 8.072594 9.049640 7.446080 16 17 18 19 16 H 0.000000 17 S 3.679005 0.000000 18 O 2.804093 1.405167 0.000000 19 O 4.581656 1.404261 2.630874 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 -4.142406 0.776446 -0.411024 2 6 0 -3.773460 -0.512354 -0.553699 3 6 0 -2.467700 -0.986776 -0.051780 4 6 0 -1.964517 1.407380 0.493644 5 6 0 -3.241209 1.741976 0.218693 6 1 0 -5.106193 1.145805 -0.755534 7 1 0 -4.417277 -1.254077 -1.022140 8 1 0 -1.268711 2.099723 0.964155 9 1 0 -3.647337 2.723805 0.452682 10 6 0 -1.438672 0.072646 0.146186 11 6 0 -0.125707 -0.145264 -0.035342 12 1 0 0.287530 -1.101624 -0.320312 13 6 0 -2.251482 -2.284572 0.257766 14 1 0 -2.991769 -3.059635 0.126197 15 1 0 -1.321788 -2.649599 0.670746 16 1 0 0.631512 0.613177 0.103550 17 16 0 4.217212 -0.166096 -0.162096 18 8 0 3.182820 -0.338273 0.773256 19 8 0 5.165875 0.803657 -0.524816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3010401 0.2572630 0.2375796 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 299.8498339294 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000942 -0.000032 0.000143 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119504738492E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001530902 -0.000124312 0.000332818 2 6 0.001037468 0.001660343 -0.000266856 3 6 0.006088181 0.000671802 0.009983338 4 6 -0.000478585 -0.001262834 0.000608732 5 6 0.001212832 0.000542955 0.000696540 6 1 0.000034218 0.000174519 0.000207752 7 1 -0.000182839 0.000552045 0.000279561 8 1 0.000105826 -0.000429042 -0.000264877 9 1 0.000205217 -0.000161494 -0.000132316 10 6 0.002743183 -0.000765710 0.000377506 11 6 -0.003982575 0.000323189 0.001973946 12 1 -0.000426191 -0.000066953 0.000083809 13 6 -0.006543757 -0.001049236 -0.012198339 14 1 -0.000235669 0.000345447 -0.001122643 15 1 -0.000902859 -0.000388456 -0.000715841 16 1 -0.000233892 0.000222186 0.000440373 17 16 0.000202609 0.000240165 0.000114242 18 8 -0.000174227 -0.000488038 -0.000400503 19 8 0.000000157 0.000003425 0.000002758 ------------------------------------------------------------------- Cartesian Forces: Max 0.012198339 RMS 0.002560251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015993980 RMS 0.001973558 Search for a local minimum. Step number 80 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 80 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01244774 RMS(Int)= 0.00001090 Iteration 2 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54762 -0.00177 0.00000 -0.00553 -0.00553 2.54209 R2 2.76504 -0.00073 0.00000 -0.00227 -0.00227 2.76277 R3 2.05624 -0.00014 0.00000 -0.00044 -0.00044 2.05580 R4 2.79143 -0.00291 0.00000 -0.00910 -0.00910 2.78233 R5 2.05632 -0.00024 0.00000 -0.00074 -0.00074 2.05559 R6 2.81592 -0.00331 0.00000 -0.01035 -0.01035 2.80558 R7 2.55417 -0.01599 0.00000 -0.05000 -0.05000 2.50417 R8 2.54763 -0.00182 0.00000 -0.00569 -0.00570 2.54193 R9 2.05700 -0.00016 0.00000 -0.00050 -0.00050 2.05649 R10 2.78935 -0.00142 0.00000 -0.00444 -0.00444 2.78491 R11 2.05597 -0.00013 0.00000 -0.00042 -0.00042 2.05555 R12 2.53837 -0.00489 0.00000 -0.01530 -0.01530 2.52307 R13 2.04108 -0.00032 0.00000 -0.00099 -0.00099 2.04009 R14 2.04222 -0.00029 0.00000 -0.00090 -0.00090 2.04132 R15 6.02384 -0.00004 0.00000 -0.00014 -0.00014 6.02371 R16 2.04061 -0.00103 0.00000 -0.00323 -0.00323 2.03737 R17 2.04241 -0.00105 0.00000 -0.00329 -0.00329 2.03913 R18 2.65538 0.00000 0.00000 0.00001 0.00001 2.65539 R19 2.65367 0.00000 0.00000 -0.00001 -0.00001 2.65366 A1 2.10345 -0.00010 0.00000 -0.00032 -0.00032 2.10313 A2 2.13341 -0.00001 0.00000 -0.00002 -0.00002 2.13339 A3 2.04632 0.00011 0.00000 0.00034 0.00035 2.04666 A4 2.10946 -0.00018 0.00000 -0.00058 -0.00058 2.10888 A5 2.13562 0.00017 0.00000 0.00053 0.00053 2.13615 A6 2.03796 0.00002 0.00000 0.00005 0.00005 2.03802 A7 2.01223 0.00089 0.00000 0.00278 0.00278 2.01501 A8 2.12658 -0.00037 0.00000 -0.00115 -0.00115 2.12543 A9 2.14333 -0.00052 0.00000 -0.00162 -0.00162 2.14171 A10 2.13607 0.00011 0.00000 0.00033 0.00033 2.13640 A11 2.11039 -0.00021 0.00000 -0.00067 -0.00067 2.10971 A12 2.03663 0.00011 0.00000 0.00034 0.00034 2.03697 A13 2.10280 -0.00017 0.00000 -0.00053 -0.00053 2.10227 A14 2.04671 0.00014 0.00000 0.00042 0.00043 2.04713 A15 2.13367 0.00003 0.00000 0.00010 0.00010 2.13377 A16 2.01324 0.00012 0.00000 0.00037 0.00037 2.01361 A17 2.14326 -0.00029 0.00000 -0.00090 -0.00091 2.14236 A18 2.12554 0.00017 0.00000 0.00054 0.00054 2.12608 A19 2.15708 -0.00014 0.00000 -0.00043 -0.00043 2.15665 A20 2.15755 -0.00009 0.00000 -0.00028 -0.00028 2.15727 A21 1.96844 0.00022 0.00000 0.00070 0.00070 1.96914 A22 1.61576 -0.00031 0.00000 -0.00096 -0.00096 1.61481 A23 2.15509 -0.00041 0.00000 -0.00127 -0.00127 2.15382 A24 2.15245 -0.00042 0.00000 -0.00132 -0.00132 2.15114 A25 1.97561 0.00083 0.00000 0.00259 0.00259 1.97820 A26 2.42471 0.00000 0.00000 -0.00002 -0.00002 2.42470 A27 2.05963 0.00075 0.00000 0.00234 0.00234 2.06197 D1 0.02466 -0.00015 0.00000 -0.00047 -0.00047 0.02420 D2 -3.13555 -0.00009 0.00000 -0.00030 -0.00030 -3.13585 D3 -3.12124 -0.00011 0.00000 -0.00035 -0.00035 -3.12160 D4 0.00173 -0.00006 0.00000 -0.00018 -0.00018 0.00155 D5 0.16394 -0.00030 0.00000 -0.00093 -0.00093 0.16300 D6 -2.97381 -0.00023 0.00000 -0.00072 -0.00072 -2.97453 D7 -2.97355 -0.00033 0.00000 -0.00104 -0.00104 -2.97459 D8 0.17188 -0.00026 0.00000 -0.00082 -0.00082 0.17106 D9 -0.36885 0.00048 0.00000 0.00149 0.00149 -0.36736 D10 2.72492 0.00057 0.00000 0.00177 0.00177 2.72669 D11 2.79036 0.00042 0.00000 0.00132 0.00132 2.79168 D12 -0.39906 0.00051 0.00000 0.00160 0.00160 -0.39746 D13 0.52198 -0.00056 0.00000 -0.00176 -0.00177 0.52022 D14 -2.56903 -0.00062 0.00000 -0.00194 -0.00194 -2.57096 D15 -2.57128 -0.00066 0.00000 -0.00206 -0.00206 -2.57334 D16 0.62089 -0.00071 0.00000 -0.00223 -0.00223 0.61866 D17 0.04264 -0.00008 0.00000 -0.00025 -0.00025 0.04239 D18 -3.08902 -0.00008 0.00000 -0.00024 -0.00024 -3.08926 D19 3.13280 0.00005 0.00000 0.00016 0.00016 3.13296 D20 0.00113 0.00006 0.00000 0.00018 0.00018 0.00131 D21 -3.13808 0.00009 0.00000 0.00027 0.00027 -3.13781 D22 -0.00053 0.00002 0.00000 0.00005 0.00005 -0.00048 D23 0.01911 0.00003 0.00000 0.00010 0.00010 0.01921 D24 -3.12652 -0.00004 0.00000 -0.00013 -0.00013 -3.12665 D25 -0.36373 0.00054 0.00000 0.00168 0.00168 -0.36205 D26 2.72785 0.00058 0.00000 0.00180 0.00180 2.72965 D27 2.79261 0.00049 0.00000 0.00152 0.00152 2.79412 D28 -0.39900 0.00052 0.00000 0.00164 0.00164 -0.39736 D29 -0.01888 0.00007 0.00000 0.00021 0.00021 -0.01867 D30 3.14059 0.00007 0.00000 0.00021 0.00021 3.14081 D31 -3.10670 0.00001 0.00000 0.00004 0.00004 -3.10666 D32 0.05278 0.00001 0.00000 0.00004 0.00004 0.05282 D33 -2.77786 -0.00073 0.00000 -0.00229 -0.00229 -2.78015 D34 0.34758 -0.00073 0.00000 -0.00230 -0.00230 0.34528 D35 -1.95142 -0.00045 0.00000 -0.00140 -0.00140 -1.95282 D36 2.18931 0.00001 0.00000 0.00002 0.00002 2.18932 Item Value Threshold Converged? Maximum Force 0.015994 0.000450 NO RMS Force 0.001974 0.000300 NO Maximum Displacement 0.054348 0.001800 NO RMS Displacement 0.012444 0.001200 NO Predicted change in Energy=-2.105324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.451343 -1.038433 0.394258 2 6 0 -2.516569 -1.364483 1.305021 3 6 0 -1.286989 -0.566463 1.443224 4 6 0 -2.058949 0.722090 -0.555454 5 6 0 -3.250668 0.100725 -0.499880 6 1 0 -4.376115 -1.600887 0.285001 7 1 0 -2.631597 -2.208368 1.981680 8 1 0 -1.875503 1.574583 -1.206523 9 1 0 -4.098783 0.416609 -1.103299 10 6 0 -0.924519 0.256765 0.262085 11 6 0 0.340664 0.513399 -0.078620 12 1 0 1.193131 0.160184 0.481743 13 6 0 -0.589847 -0.548190 2.570024 14 1 0 -0.847274 -1.135297 3.436860 15 1 0 0.287479 0.063526 2.713115 16 1 0 0.619997 1.109664 -0.934961 17 16 0 4.130126 1.969549 -1.630325 18 8 0 3.108632 2.385244 -0.759549 19 8 0 4.589264 2.240681 -2.929409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345214 0.000000 3 C 2.451023 1.472345 0.000000 4 C 2.437244 2.832767 2.500201 0.000000 5 C 1.461996 2.437909 2.841976 1.345132 0.000000 6 H 1.087885 2.134067 3.457486 3.387012 2.185898 7 H 2.135565 1.087769 2.189465 3.918234 3.445765 8 H 3.445813 3.918791 3.457107 1.088250 2.136044 9 H 2.186094 3.387580 3.918852 2.134099 1.087749 10 C 2.842508 2.500156 1.484648 1.473712 2.452735 11 C 4.124453 3.688452 2.476160 2.455415 3.639426 12 H 4.797445 4.094418 2.757436 3.459413 4.551315 13 C 3.628010 2.445163 1.325149 3.679740 4.114045 14 H 4.005994 2.717316 2.119317 4.566904 4.775141 15 H 4.535439 3.447407 2.118598 4.077128 4.779456 16 H 4.791342 4.580062 3.478759 2.733311 4.023594 17 S 8.403902 7.994409 6.724820 6.404385 7.697177 18 O 7.489066 7.068648 5.734655 5.432460 6.762185 19 O 9.297888 9.023329 7.844127 7.220839 8.482132 6 7 8 9 10 6 H 0.000000 7 H 2.508206 0.000000 8 H 4.308285 5.004701 0.000000 9 H 2.464667 4.308160 2.508891 0.000000 10 C 3.919810 3.456588 2.190393 3.459158 0.000000 11 C 5.181740 4.526277 2.703640 4.557195 1.335151 12 H 5.844363 4.742192 3.777205 5.530142 2.131201 13 C 4.545913 2.696494 4.519003 5.170762 2.467092 14 H 4.754336 2.540244 5.473729 5.796014 3.467420 15 H 5.514990 3.770610 4.724971 5.824859 2.741136 16 H 5.813479 5.485344 2.552923 4.772374 2.132108 17 S 9.421922 8.730548 6.033505 8.390728 5.662533 18 O 8.544107 7.846390 5.069374 7.479339 4.673378 19 O 10.269766 9.800697 6.723483 9.063337 6.672583 11 12 13 14 15 11 C 0.000000 12 H 1.079569 0.000000 13 C 3.001356 2.835793 0.000000 14 H 4.060541 3.817622 1.078131 0.000000 15 H 2.828250 2.410097 1.079061 1.802400 0.000000 16 H 1.080221 1.799179 4.061665 5.128893 3.809649 17 S 4.346054 4.044821 6.801477 7.751834 6.104452 18 O 3.410149 3.187608 5.776663 6.756719 5.040702 19 O 5.400102 5.243868 8.052624 9.026769 7.421822 16 17 18 19 16 H 0.000000 17 S 3.680209 0.000000 18 O 2.801995 1.405170 0.000000 19 O 4.583896 1.404258 2.630867 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 -4.136039 0.767376 -0.410886 2 6 0 -3.765255 -0.518259 -0.549679 3 6 0 -2.461889 -0.985913 -0.049341 4 6 0 -1.962495 1.403913 0.489495 5 6 0 -3.236792 1.735603 0.214675 6 1 0 -5.100754 1.133502 -0.755517 7 1 0 -4.407357 -1.262966 -1.014821 8 1 0 -1.267115 2.097989 0.957462 9 1 0 -3.643841 2.717508 0.445697 10 6 0 -1.437200 0.070461 0.146274 11 6 0 -0.132122 -0.147300 -0.032557 12 1 0 0.280191 -1.104293 -0.314745 13 6 0 -2.246947 -2.257375 0.255950 14 1 0 -2.985355 -3.032085 0.125777 15 1 0 -1.317167 -2.617853 0.668185 16 1 0 0.624863 0.610914 0.105147 17 16 0 4.211986 -0.167308 -0.161047 18 8 0 3.176078 -0.335667 0.773326 19 8 0 5.161071 0.801065 -0.526329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3286710 0.2580143 0.2384759 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 300.4818697203 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001047 0.000036 -0.000038 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117817576070E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001661081 -0.000536021 -0.001321839 2 6 -0.001573203 -0.002039173 0.000365679 3 6 -0.009395699 -0.000334605 -0.014214434 4 6 0.000658094 0.001342290 -0.000981515 5 6 -0.002117269 -0.000082909 -0.000148800 6 1 -0.000306709 0.000083378 0.000095718 7 1 -0.000397803 0.000019675 0.000528053 8 1 0.000156389 -0.000099613 -0.000503831 9 1 -0.000110094 -0.000149046 -0.000277265 10 6 -0.004527285 -0.000325844 -0.001329514 11 6 0.005821724 0.002470576 -0.001082585 12 1 0.000507136 -0.000119060 0.000113918 13 6 0.010911786 -0.000641268 0.016419545 14 1 0.000326767 -0.000463462 0.001611996 15 1 0.001287701 0.000531609 0.001040169 16 1 0.000394153 0.000588082 -0.000033116 17 16 0.000199120 0.000238136 0.000115540 18 8 -0.000175078 -0.000486881 -0.000397791 19 8 0.000001352 0.000004135 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.016419545 RMS 0.003676722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022799032 RMS 0.002805936 Search for a local minimum. Step number 81 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 81 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 0 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01296927 RMS(Int)= 0.00000980 Iteration 2 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54209 0.00254 0.00000 0.00557 0.00557 2.54766 R2 2.76277 0.00099 0.00000 0.00218 0.00218 2.76495 R3 2.05580 0.00021 0.00000 0.00046 0.00046 2.05626 R4 2.78233 0.00413 0.00000 0.00906 0.00906 2.79139 R5 2.05559 0.00036 0.00000 0.00078 0.00078 2.05636 R6 2.80558 0.00474 0.00000 0.01039 0.01039 2.81597 R7 2.50417 0.02280 0.00000 0.05000 0.05000 2.55417 R8 2.54193 0.00261 0.00000 0.00573 0.00573 2.54766 R9 2.05649 0.00025 0.00000 0.00055 0.00055 2.05704 R10 2.78491 0.00204 0.00000 0.00447 0.00447 2.78938 R11 2.05555 0.00020 0.00000 0.00043 0.00043 2.05598 R12 2.52307 0.00724 0.00000 0.01588 0.01588 2.53895 R13 2.04009 0.00045 0.00000 0.00099 0.00099 2.04108 R14 2.04132 0.00045 0.00000 0.00099 0.00099 2.04232 R15 6.02371 -0.00005 0.00000 -0.00010 -0.00010 6.02361 R16 2.03737 0.00147 0.00000 0.00322 0.00322 2.04060 R17 2.03913 0.00149 0.00000 0.00326 0.00326 2.04239 R18 2.65539 0.00000 0.00000 0.00001 0.00001 2.65539 R19 2.65366 0.00000 0.00000 0.00000 0.00000 2.65367 A1 2.10313 0.00018 0.00000 0.00039 0.00039 2.10351 A2 2.13339 -0.00002 0.00000 -0.00004 -0.00004 2.13335 A3 2.04666 -0.00016 0.00000 -0.00035 -0.00035 2.04632 A4 2.10888 0.00039 0.00000 0.00085 0.00085 2.10973 A5 2.13615 -0.00032 0.00000 -0.00071 -0.00071 2.13544 A6 2.03802 -0.00007 0.00000 -0.00014 -0.00014 2.03787 A7 2.01501 -0.00108 0.00000 -0.00238 -0.00237 2.01264 A8 2.12543 0.00037 0.00000 0.00081 0.00081 2.12624 A9 2.14171 0.00071 0.00000 0.00157 0.00156 2.14327 A10 2.13640 -0.00023 0.00000 -0.00051 -0.00051 2.13589 A11 2.10971 0.00042 0.00000 0.00093 0.00093 2.11064 A12 2.03697 -0.00019 0.00000 -0.00042 -0.00042 2.03655 A13 2.10227 0.00027 0.00000 0.00058 0.00058 2.10285 A14 2.04713 -0.00019 0.00000 -0.00042 -0.00042 2.04671 A15 2.13377 -0.00007 0.00000 -0.00016 -0.00016 2.13362 A16 2.01361 0.00000 0.00000 0.00000 0.00000 2.01361 A17 2.14236 0.00040 0.00000 0.00088 0.00087 2.14323 A18 2.12608 -0.00040 0.00000 -0.00087 -0.00087 2.12521 A19 2.15665 0.00028 0.00000 0.00061 0.00061 2.15727 A20 2.15727 0.00017 0.00000 0.00036 0.00036 2.15764 A21 1.96914 -0.00045 0.00000 -0.00098 -0.00098 1.96816 A22 1.61481 -0.00032 0.00000 -0.00070 -0.00070 1.61411 A23 2.15382 0.00057 0.00000 0.00125 0.00125 2.15507 A24 2.15114 0.00064 0.00000 0.00139 0.00139 2.15253 A25 1.97820 -0.00120 0.00000 -0.00264 -0.00264 1.97555 A26 2.42470 0.00000 0.00000 -0.00001 -0.00001 2.42469 A27 2.06197 0.00074 0.00000 0.00163 0.00163 2.06359 D1 0.02420 0.00012 0.00000 0.00027 0.00027 0.02447 D2 -3.13585 -0.00001 0.00000 -0.00001 -0.00001 -3.13586 D3 -3.12160 0.00014 0.00000 0.00032 0.00032 -3.12128 D4 0.00155 0.00002 0.00000 0.00003 0.00003 0.00158 D5 0.16300 -0.00006 0.00000 -0.00014 -0.00014 0.16287 D6 -2.97453 -0.00019 0.00000 -0.00041 -0.00041 -2.97494 D7 -2.97459 -0.00008 0.00000 -0.00018 -0.00018 -2.97477 D8 0.17106 -0.00021 0.00000 -0.00045 -0.00045 0.17061 D9 -0.36736 0.00037 0.00000 0.00080 0.00080 -0.36656 D10 2.72669 0.00039 0.00000 0.00085 0.00085 2.72754 D11 2.79168 0.00049 0.00000 0.00108 0.00107 2.79276 D12 -0.39746 0.00051 0.00000 0.00112 0.00112 -0.39633 D13 0.52022 -0.00064 0.00000 -0.00140 -0.00140 0.51882 D14 -2.57096 -0.00071 0.00000 -0.00157 -0.00157 -2.57253 D15 -2.57334 -0.00065 0.00000 -0.00142 -0.00142 -2.57477 D16 0.61866 -0.00073 0.00000 -0.00159 -0.00159 0.61707 D17 0.04239 0.00001 0.00000 0.00001 0.00001 0.04240 D18 -3.08926 0.00002 0.00000 0.00004 0.00004 -3.08921 D19 3.13296 -0.00002 0.00000 -0.00004 -0.00004 3.13292 D20 0.00131 -0.00001 0.00000 -0.00002 -0.00001 0.00130 D21 -3.13781 -0.00015 0.00000 -0.00033 -0.00033 -3.13814 D22 -0.00048 -0.00002 0.00000 -0.00004 -0.00004 -0.00052 D23 0.01921 -0.00003 0.00000 -0.00005 -0.00005 0.01915 D24 -3.12665 0.00010 0.00000 0.00023 0.00023 -3.12642 D25 -0.36205 0.00018 0.00000 0.00039 0.00039 -0.36166 D26 2.72965 0.00028 0.00000 0.00061 0.00061 2.73026 D27 2.79412 0.00030 0.00000 0.00065 0.00065 2.79477 D28 -0.39736 0.00040 0.00000 0.00087 0.00087 -0.39649 D29 -0.01867 0.00012 0.00000 0.00027 0.00027 -0.01840 D30 3.14081 0.00011 0.00000 0.00024 0.00024 3.14105 D31 -3.10666 0.00003 0.00000 0.00006 0.00006 -3.10660 D32 0.05282 0.00001 0.00000 0.00003 0.00003 0.05285 D33 -2.78015 -0.00074 0.00000 -0.00162 -0.00162 -2.78177 D34 0.34528 -0.00072 0.00000 -0.00158 -0.00158 0.34370 D35 -1.95282 -0.00044 0.00000 -0.00097 -0.00097 -1.95379 D36 2.18932 0.00001 0.00000 0.00001 0.00001 2.18934 Item Value Threshold Converged? Maximum Force 0.022799 0.000450 NO RMS Force 0.002806 0.000300 NO Maximum Displacement 0.055058 0.001800 NO RMS Displacement 0.012975 0.001200 NO Predicted change in Energy=-1.958619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.460094 -1.039224 0.388016 2 6 0 -2.525594 -1.367541 1.302596 3 6 0 -1.290944 -0.569255 1.445123 4 6 0 -2.061446 0.722676 -0.560260 5 6 0 -3.256336 0.100681 -0.506358 6 1 0 -4.385642 -1.600476 0.276763 7 1 0 -2.643923 -2.211910 1.978746 8 1 0 -1.876825 1.575001 -1.211700 9 1 0 -4.103316 0.417082 -1.111510 10 6 0 -0.926006 0.256991 0.259933 11 6 0 0.347081 0.516325 -0.082312 12 1 0 1.200406 0.163888 0.478247 13 6 0 -0.581593 -0.552920 2.595513 14 1 0 -0.840524 -1.141045 3.463335 15 1 0 0.297924 0.057829 2.742250 16 1 0 0.626827 1.113116 -0.938815 17 16 0 4.135096 1.974878 -1.638577 18 8 0 3.112722 2.388841 -0.768004 19 8 0 4.593324 2.245961 -2.937994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348162 0.000000 3 C 2.458365 1.477138 0.000000 4 C 2.441257 2.838076 2.506854 0.000000 5 C 1.463149 2.441716 2.849536 1.348164 0.000000 6 H 1.088126 2.136907 3.464915 3.391095 2.186903 7 H 2.138165 1.088181 2.193997 3.923980 3.449474 8 H 3.449639 3.924429 3.464073 1.088540 2.138733 9 H 2.187039 3.391459 3.926661 2.136937 1.087977 10 C 2.849243 2.506977 1.490147 1.476076 2.458063 11 C 4.139508 3.703942 2.488909 2.464146 3.652012 12 H 4.814134 4.111922 2.771132 3.468489 4.564646 13 C 3.659960 2.472728 1.351608 3.711605 4.147656 14 H 4.041052 2.749464 2.145461 4.599284 4.810041 15 H 4.568221 3.475132 2.144825 4.112812 4.815398 16 H 4.805828 4.595144 3.491615 2.742729 4.036212 17 S 8.418955 8.011683 6.739712 6.413105 7.708943 18 O 7.502662 7.084377 5.748089 5.439787 6.772669 19 O 9.311946 9.039856 7.858865 7.229107 8.493071 6 7 8 9 10 6 H 0.000000 7 H 2.510813 0.000000 8 H 4.311999 5.010797 0.000000 9 H 2.465268 4.311741 2.511589 0.000000 10 C 3.926773 3.464250 2.192467 3.464359 0.000000 11 C 5.196965 4.542833 2.709625 4.568931 1.343554 12 H 5.861528 4.761804 3.783716 5.542644 2.139616 13 C 4.576545 2.717692 4.549786 5.204369 2.495899 14 H 4.788860 2.569631 5.505159 5.831190 3.496226 15 H 5.546566 3.793299 4.760785 5.861011 2.774810 16 H 5.828041 5.501433 2.560484 4.784198 2.140383 17 S 9.436877 8.750390 6.040308 8.400950 5.671881 18 O 8.557549 7.864509 5.074917 7.488461 4.681107 19 O 10.283558 9.819607 6.730015 9.072618 6.681747 11 12 13 14 15 11 C 0.000000 12 H 1.080093 0.000000 13 C 3.029269 2.858698 0.000000 14 H 4.090097 3.844346 1.079838 0.000000 15 H 2.861955 2.439556 1.080786 1.803698 0.000000 16 H 1.080747 1.799469 4.089919 5.158806 3.843442 17 S 4.347228 4.046360 6.823815 7.777871 6.131118 18 O 3.409583 3.187555 5.797859 6.781775 5.067404 19 O 5.401587 5.245724 8.076708 9.054034 7.450071 16 17 18 19 16 H 0.000000 17 S 3.679708 0.000000 18 O 2.799343 1.405173 0.000000 19 O 4.584010 1.404259 2.630866 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 -4.142977 0.778186 -0.409993 2 6 0 -3.775623 -0.511188 -0.551784 3 6 0 -2.469601 -0.986750 -0.051700 4 6 0 -1.963417 1.407568 0.491747 5 6 0 -3.239869 1.743494 0.217211 6 1 0 -5.106981 1.148100 -0.753328 7 1 0 -4.421220 -1.252685 -1.018181 8 1 0 -1.266346 2.099934 0.960404 9 1 0 -3.644339 2.726368 0.449708 10 6 0 -1.439408 0.071550 0.146391 11 6 0 -0.126181 -0.148480 -0.032938 12 1 0 0.286295 -1.105609 -0.316431 13 6 0 -2.254048 -2.285118 0.255907 14 1 0 -2.995098 -3.059413 0.124146 15 1 0 -1.324236 -2.651473 0.667404 16 1 0 0.632025 0.608958 0.106438 17 16 0 4.219113 -0.166503 -0.161344 18 8 0 3.181875 -0.335715 0.771403 19 8 0 5.168229 0.802504 -0.524866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3016352 0.2571241 0.2374318 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 299.8335895398 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000944 -0.000032 0.000147 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119779874379E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001546256 -0.000119601 0.000351757 2 6 0.001024601 0.001665395 -0.000288659 3 6 0.006088401 0.000672825 0.009899354 4 6 -0.000446033 -0.001277990 0.000633661 5 6 0.001237188 0.000541759 0.000700137 6 1 0.000037983 0.000173422 0.000205779 7 1 -0.000176630 0.000546970 0.000268841 8 1 0.000105791 -0.000429386 -0.000255542 9 1 0.000206387 -0.000159263 -0.000127559 10 6 0.003029006 -0.000701090 0.000297819 11 6 -0.004294456 0.000249915 0.002038915 12 1 -0.000455941 -0.000069796 0.000088683 13 6 -0.006532985 -0.001012982 -0.012151003 14 1 -0.000234519 0.000344621 -0.001118361 15 1 -0.000901141 -0.000384018 -0.000713846 16 1 -0.000255281 0.000206920 0.000453969 17 16 0.000201548 0.000239713 0.000114064 18 8 -0.000180296 -0.000490946 -0.000401007 19 8 0.000000121 0.000003534 0.000002998 ------------------------------------------------------------------- Cartesian Forces: Max 0.012151003 RMS 0.002565177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015938870 RMS 0.001982614 Search for a local minimum. Step number 82 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 82 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 1 ITU= 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01260731 RMS(Int)= 0.00001091 Iteration 2 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54766 -0.00180 0.00000 -0.00564 -0.00564 2.54201 R2 2.76495 -0.00074 0.00000 -0.00231 -0.00231 2.76264 R3 2.05626 -0.00014 0.00000 -0.00045 -0.00045 2.05581 R4 2.79139 -0.00292 0.00000 -0.00916 -0.00915 2.78223 R5 2.05636 -0.00024 0.00000 -0.00075 -0.00075 2.05562 R6 2.81597 -0.00337 0.00000 -0.01056 -0.01056 2.80541 R7 2.55417 -0.01594 0.00000 -0.05000 -0.05000 2.50417 R8 2.54766 -0.00185 0.00000 -0.00580 -0.00580 2.54186 R9 2.05704 -0.00017 0.00000 -0.00052 -0.00052 2.05652 R10 2.78938 -0.00149 0.00000 -0.00466 -0.00466 2.78472 R11 2.05598 -0.00014 0.00000 -0.00043 -0.00043 2.05555 R12 2.53895 -0.00528 0.00000 -0.01657 -0.01657 2.52238 R13 2.04108 -0.00034 0.00000 -0.00107 -0.00107 2.04001 R14 2.04232 -0.00031 0.00000 -0.00098 -0.00098 2.04134 R15 6.02361 -0.00005 0.00000 -0.00015 -0.00015 6.02345 R16 2.04060 -0.00103 0.00000 -0.00323 -0.00323 2.03737 R17 2.04239 -0.00105 0.00000 -0.00329 -0.00329 2.03910 R18 2.65539 0.00000 0.00000 0.00001 0.00001 2.65540 R19 2.65367 0.00000 0.00000 -0.00001 -0.00001 2.65366 A1 2.10351 -0.00011 0.00000 -0.00034 -0.00034 2.10317 A2 2.13335 -0.00001 0.00000 -0.00002 -0.00002 2.13333 A3 2.04632 0.00011 0.00000 0.00035 0.00036 2.04667 A4 2.10973 -0.00019 0.00000 -0.00060 -0.00060 2.10913 A5 2.13544 0.00017 0.00000 0.00054 0.00054 2.13598 A6 2.03787 0.00002 0.00000 0.00006 0.00006 2.03794 A7 2.01264 0.00088 0.00000 0.00276 0.00276 2.01541 A8 2.12624 -0.00036 0.00000 -0.00112 -0.00112 2.12512 A9 2.14327 -0.00052 0.00000 -0.00163 -0.00163 2.14164 A10 2.13589 0.00011 0.00000 0.00035 0.00035 2.13624 A11 2.11064 -0.00022 0.00000 -0.00069 -0.00069 2.10995 A12 2.03655 0.00011 0.00000 0.00034 0.00034 2.03689 A13 2.10285 -0.00017 0.00000 -0.00053 -0.00054 2.10231 A14 2.04671 0.00014 0.00000 0.00043 0.00043 2.04714 A15 2.13362 0.00003 0.00000 0.00010 0.00011 2.13372 A16 2.01361 0.00014 0.00000 0.00043 0.00044 2.01405 A17 2.14323 -0.00030 0.00000 -0.00094 -0.00094 2.14229 A18 2.12521 0.00016 0.00000 0.00052 0.00052 2.12573 A19 2.15727 -0.00015 0.00000 -0.00046 -0.00046 2.15681 A20 2.15764 -0.00010 0.00000 -0.00031 -0.00031 2.15733 A21 1.96816 0.00024 0.00000 0.00077 0.00077 1.96893 A22 1.61411 -0.00034 0.00000 -0.00105 -0.00105 1.61306 A23 2.15507 -0.00040 0.00000 -0.00127 -0.00127 2.15380 A24 2.15253 -0.00042 0.00000 -0.00132 -0.00132 2.15121 A25 1.97555 0.00083 0.00000 0.00259 0.00259 1.97814 A26 2.42469 -0.00001 0.00000 -0.00002 -0.00002 2.42467 A27 2.06359 0.00074 0.00000 0.00233 0.00233 2.06593 D1 0.02447 -0.00015 0.00000 -0.00046 -0.00045 0.02401 D2 -3.13586 -0.00009 0.00000 -0.00028 -0.00028 -3.13614 D3 -3.12128 -0.00011 0.00000 -0.00035 -0.00035 -3.12163 D4 0.00158 -0.00006 0.00000 -0.00018 -0.00018 0.00140 D5 0.16287 -0.00030 0.00000 -0.00093 -0.00093 0.16194 D6 -2.97494 -0.00023 0.00000 -0.00072 -0.00072 -2.97566 D7 -2.97477 -0.00033 0.00000 -0.00102 -0.00102 -2.97580 D8 0.17061 -0.00026 0.00000 -0.00082 -0.00082 0.16979 D9 -0.36656 0.00047 0.00000 0.00148 0.00148 -0.36508 D10 2.72754 0.00056 0.00000 0.00176 0.00176 2.72929 D11 2.79276 0.00042 0.00000 0.00131 0.00131 2.79406 D12 -0.39633 0.00050 0.00000 0.00158 0.00158 -0.39475 D13 0.51882 -0.00055 0.00000 -0.00174 -0.00174 0.51708 D14 -2.57253 -0.00061 0.00000 -0.00191 -0.00191 -2.57444 D15 -2.57477 -0.00065 0.00000 -0.00203 -0.00203 -2.57680 D16 0.61707 -0.00070 0.00000 -0.00220 -0.00221 0.61487 D17 0.04240 -0.00008 0.00000 -0.00025 -0.00025 0.04215 D18 -3.08921 -0.00008 0.00000 -0.00024 -0.00024 -3.08945 D19 3.13292 0.00005 0.00000 0.00017 0.00017 3.13308 D20 0.00130 0.00006 0.00000 0.00018 0.00018 0.00148 D21 -3.13814 0.00008 0.00000 0.00026 0.00026 -3.13787 D22 -0.00052 0.00001 0.00000 0.00004 0.00004 -0.00048 D23 0.01915 0.00003 0.00000 0.00008 0.00008 0.01924 D24 -3.12642 -0.00004 0.00000 -0.00013 -0.00013 -3.12655 D25 -0.36166 0.00053 0.00000 0.00167 0.00167 -0.35999 D26 2.73026 0.00057 0.00000 0.00179 0.00179 2.73205 D27 2.79477 0.00048 0.00000 0.00150 0.00150 2.79627 D28 -0.39649 0.00052 0.00000 0.00162 0.00162 -0.39488 D29 -0.01840 0.00006 0.00000 0.00020 0.00020 -0.01820 D30 3.14105 0.00006 0.00000 0.00020 0.00020 3.14125 D31 -3.10660 0.00001 0.00000 0.00002 0.00002 -3.10657 D32 0.05285 0.00001 0.00000 0.00002 0.00002 0.05288 D33 -2.78177 -0.00073 0.00000 -0.00230 -0.00230 -2.78407 D34 0.34370 -0.00074 0.00000 -0.00231 -0.00231 0.34139 D35 -1.95379 -0.00045 0.00000 -0.00140 -0.00140 -1.95519 D36 2.18934 0.00001 0.00000 0.00002 0.00002 2.18936 Item Value Threshold Converged? Maximum Force 0.015939 0.000450 NO RMS Force 0.001983 0.000300 NO Maximum Displacement 0.054530 0.001800 NO RMS Displacement 0.012604 0.001200 NO Predicted change in Energy=-2.079587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.451978 -1.037442 0.394225 2 6 0 -2.518081 -1.363353 1.305879 3 6 0 -1.287459 -0.566980 1.443748 4 6 0 -2.057530 0.720920 -0.556313 5 6 0 -3.249575 0.100206 -0.501329 6 1 0 -4.377400 -1.598913 0.285385 7 1 0 -2.634736 -2.206082 1.983727 8 1 0 -1.872990 1.572300 -1.208553 9 1 0 -4.096718 0.415566 -1.106391 10 6 0 -0.924240 0.256581 0.263183 11 6 0 0.340821 0.514791 -0.075351 12 1 0 1.192902 0.162498 0.486099 13 6 0 -0.589669 -0.550738 2.570179 14 1 0 -0.847531 -1.138201 3.436639 15 1 0 0.288641 0.059509 2.713394 16 1 0 0.620840 1.111667 -0.931052 17 16 0 4.130286 1.971727 -1.632698 18 8 0 3.105919 2.384602 -0.763946 19 8 0 4.589634 2.242240 -2.931834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345175 0.000000 3 C 2.451117 1.472294 0.000000 4 C 2.437179 2.832677 2.500388 0.000000 5 C 1.461925 2.437846 2.842246 1.345095 0.000000 6 H 1.087889 2.134002 3.457518 3.387016 2.185845 7 H 2.135445 1.087786 2.189380 3.918202 3.445649 8 H 3.445700 3.918746 3.457465 1.088265 2.135934 9 H 2.186039 3.387579 3.919253 2.134037 1.087751 10 C 2.842732 2.500347 1.484559 1.473611 2.452777 11 C 4.124954 3.688976 2.475719 2.454771 3.639269 12 H 4.798250 4.095321 2.757067 3.458868 4.551318 13 C 3.628287 2.444907 1.325149 3.680581 4.114971 14 H 4.006193 2.716904 2.119303 4.567723 4.776093 15 H 4.535866 3.447220 2.118627 4.078353 4.780699 16 H 4.791959 4.580656 3.478381 2.732541 4.023410 17 S 8.405607 7.997423 6.727667 6.404076 7.697073 18 O 7.487172 7.068289 5.734764 5.428826 6.758678 19 O 9.299812 9.026524 7.847144 7.220963 8.482268 6 7 8 9 10 6 H 0.000000 7 H 2.507967 0.000000 8 H 4.308192 5.004706 0.000000 9 H 2.464538 4.308046 2.508673 0.000000 10 C 3.920162 3.456990 2.190262 3.459136 0.000000 11 C 5.182614 4.527349 2.702486 4.556823 1.334787 12 H 5.845607 4.743825 3.776119 5.529932 2.130923 13 C 4.545972 2.695623 4.520289 5.172069 2.466968 14 H 4.754223 2.538784 5.475052 5.797459 3.467294 15 H 5.515210 3.769808 4.726823 5.826569 2.741068 16 H 5.814583 5.486544 2.551152 4.771861 2.131816 17 S 9.423865 8.734880 6.031480 8.389412 5.664302 18 O 8.542221 7.847241 5.064290 7.474781 4.671792 19 O 10.271936 9.805194 6.721906 9.062102 6.674862 11 12 13 14 15 11 C 0.000000 12 H 1.079527 0.000000 13 C 2.999999 2.833664 0.000000 14 H 4.059389 3.815871 1.078127 0.000000 15 H 2.826147 2.406063 1.079047 1.802354 0.000000 16 H 1.080230 1.799026 4.060485 5.127840 3.807805 17 S 4.348337 4.048559 6.804776 7.755546 6.107645 18 O 3.408243 3.187474 5.778406 6.759054 5.043312 19 O 5.403332 5.248370 8.055933 9.030371 7.425056 16 17 18 19 16 H 0.000000 17 S 3.680790 0.000000 18 O 2.797124 1.405177 0.000000 19 O 4.586137 1.404256 2.630859 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 -4.136129 0.769182 -0.409849 2 6 0 -3.767017 -0.516982 -0.547811 3 6 0 -2.463443 -0.985840 -0.049298 4 6 0 -1.960945 1.403960 0.487633 5 6 0 -3.234927 1.737072 0.213249 6 1 0 -5.101028 1.135940 -0.753304 7 1 0 -4.410916 -1.261404 -1.010963 8 1 0 -1.264244 2.097962 0.953775 9 1 0 -3.640249 2.720032 0.442825 10 6 0 -1.437647 0.069306 0.146475 11 6 0 -0.132981 -0.150517 -0.030102 12 1 0 0.278460 -1.108266 -0.310837 13 6 0 -2.249174 -2.257877 0.254066 14 1 0 -2.988351 -3.031811 0.123670 15 1 0 -1.319282 -2.619700 0.664830 16 1 0 0.624982 0.606641 0.108103 17 16 0 4.213373 -0.167718 -0.160301 18 8 0 3.174628 -0.333130 0.771456 19 8 0 5.162902 0.799913 -0.526388 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3293949 0.2579386 0.2383834 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 300.4826967274 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001029 0.000035 -0.000034 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118018773408E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001704499 -0.000534091 -0.001338979 2 6 -0.001564711 -0.002064501 0.000403128 3 6 -0.009447519 -0.000345832 -0.014183777 4 6 0.000617705 0.001385175 -0.001020467 5 6 -0.002158882 -0.000091200 -0.000170366 6 1 -0.000309074 0.000080470 0.000091531 7 1 -0.000392957 0.000010176 0.000522997 8 1 0.000153257 -0.000089441 -0.000503915 9 1 -0.000115338 -0.000146986 -0.000276207 10 6 -0.004940036 -0.000409877 -0.001220646 11 6 0.006311452 0.002573451 -0.001219693 12 1 0.000550818 -0.000124648 0.000128015 13 6 0.010935590 -0.000661895 0.016470972 14 1 0.000328916 -0.000467672 0.001615128 15 1 0.001291702 0.000531267 0.001044519 16 1 0.000425246 0.000603300 -0.000059550 17 16 0.000197561 0.000237654 0.000116254 18 8 -0.000180673 -0.000489706 -0.000398764 19 8 0.000001442 0.000004356 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.016470972 RMS 0.003708956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022866249 RMS 0.002837290 Search for a local minimum. Step number 83 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 83 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 1 ITU= 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01314576 RMS(Int)= 0.00001003 Iteration 2 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54201 0.00260 0.00000 0.00568 0.00568 2.54769 R2 2.76264 0.00102 0.00000 0.00222 0.00222 2.76486 R3 2.05581 0.00021 0.00000 0.00046 0.00046 2.05628 R4 2.78223 0.00417 0.00000 0.00911 0.00911 2.79134 R5 2.05562 0.00036 0.00000 0.00079 0.00079 2.05641 R6 2.80541 0.00485 0.00000 0.01060 0.01060 2.81601 R7 2.50417 0.02287 0.00000 0.05000 0.05000 2.55417 R8 2.54186 0.00267 0.00000 0.00583 0.00583 2.54769 R9 2.05652 0.00026 0.00000 0.00056 0.00056 2.05709 R10 2.78472 0.00214 0.00000 0.00469 0.00469 2.78941 R11 2.05555 0.00020 0.00000 0.00044 0.00044 2.05599 R12 2.52238 0.00783 0.00000 0.01712 0.01712 2.53950 R13 2.04001 0.00049 0.00000 0.00107 0.00107 2.04108 R14 2.04134 0.00049 0.00000 0.00107 0.00107 2.04241 R15 6.02345 -0.00005 0.00000 -0.00011 -0.00011 6.02334 R16 2.03737 0.00147 0.00000 0.00322 0.00322 2.04059 R17 2.03910 0.00149 0.00000 0.00326 0.00326 2.04236 R18 2.65540 0.00000 0.00000 0.00000 0.00000 2.65540 R19 2.65366 0.00000 0.00000 0.00000 0.00000 2.65366 A1 2.10317 0.00018 0.00000 0.00040 0.00040 2.10357 A2 2.13333 -0.00002 0.00000 -0.00005 -0.00004 2.13329 A3 2.04667 -0.00016 0.00000 -0.00036 -0.00035 2.04632 A4 2.10913 0.00039 0.00000 0.00086 0.00086 2.11000 A5 2.13598 -0.00033 0.00000 -0.00071 -0.00072 2.13526 A6 2.03794 -0.00007 0.00000 -0.00015 -0.00015 2.03778 A7 2.01541 -0.00108 0.00000 -0.00237 -0.00236 2.01304 A8 2.12512 0.00036 0.00000 0.00078 0.00078 2.12590 A9 2.14164 0.00072 0.00000 0.00158 0.00158 2.14322 A10 2.13624 -0.00024 0.00000 -0.00052 -0.00052 2.13572 A11 2.10995 0.00043 0.00000 0.00094 0.00094 2.11089 A12 2.03689 -0.00019 0.00000 -0.00042 -0.00042 2.03647 A13 2.10231 0.00027 0.00000 0.00059 0.00058 2.10290 A14 2.04714 -0.00020 0.00000 -0.00043 -0.00043 2.04672 A15 2.13372 -0.00007 0.00000 -0.00016 -0.00016 2.13356 A16 2.01405 -0.00003 0.00000 -0.00007 -0.00007 2.01398 A17 2.14229 0.00042 0.00000 0.00092 0.00092 2.14320 A18 2.12573 -0.00038 0.00000 -0.00084 -0.00084 2.12489 A19 2.15681 0.00030 0.00000 0.00065 0.00065 2.15746 A20 2.15733 0.00018 0.00000 0.00040 0.00040 2.15772 A21 1.96893 -0.00048 0.00000 -0.00104 -0.00104 1.96789 A22 1.61306 -0.00035 0.00000 -0.00076 -0.00076 1.61230 A23 2.15380 0.00057 0.00000 0.00125 0.00125 2.15504 A24 2.15121 0.00064 0.00000 0.00140 0.00140 2.15260 A25 1.97814 -0.00121 0.00000 -0.00264 -0.00264 1.97550 A26 2.42467 0.00000 0.00000 -0.00001 -0.00001 2.42466 A27 2.06593 0.00074 0.00000 0.00161 0.00161 2.06754 D1 0.02401 0.00012 0.00000 0.00027 0.00027 0.02428 D2 -3.13614 -0.00001 0.00000 -0.00002 -0.00002 -3.13615 D3 -3.12163 0.00015 0.00000 0.00032 0.00032 -3.12131 D4 0.00140 0.00002 0.00000 0.00003 0.00003 0.00144 D5 0.16194 -0.00006 0.00000 -0.00012 -0.00013 0.16181 D6 -2.97566 -0.00018 0.00000 -0.00039 -0.00039 -2.97605 D7 -2.97580 -0.00008 0.00000 -0.00017 -0.00017 -2.97597 D8 0.16979 -0.00020 0.00000 -0.00044 -0.00044 0.16935 D9 -0.36508 0.00035 0.00000 0.00077 0.00077 -0.36431 D10 2.72929 0.00038 0.00000 0.00082 0.00082 2.73011 D11 2.79406 0.00048 0.00000 0.00105 0.00104 2.79511 D12 -0.39475 0.00050 0.00000 0.00110 0.00110 -0.39365 D13 0.51708 -0.00063 0.00000 -0.00138 -0.00137 0.51571 D14 -2.57444 -0.00070 0.00000 -0.00154 -0.00154 -2.57598 D15 -2.57680 -0.00064 0.00000 -0.00140 -0.00140 -2.57820 D16 0.61487 -0.00071 0.00000 -0.00156 -0.00156 0.61330 D17 0.04215 0.00001 0.00000 0.00001 0.00001 0.04217 D18 -3.08945 0.00002 0.00000 0.00004 0.00004 -3.08940 D19 3.13308 -0.00002 0.00000 -0.00004 -0.00004 3.13304 D20 0.00148 0.00000 0.00000 -0.00001 -0.00001 0.00147 D21 -3.13787 -0.00015 0.00000 -0.00032 -0.00032 -3.13820 D22 -0.00048 -0.00002 0.00000 -0.00004 -0.00004 -0.00052 D23 0.01924 -0.00002 0.00000 -0.00005 -0.00005 0.01919 D24 -3.12655 0.00011 0.00000 0.00023 0.00023 -3.12632 D25 -0.35999 0.00017 0.00000 0.00038 0.00038 -0.35962 D26 2.73205 0.00027 0.00000 0.00059 0.00059 2.73264 D27 2.79627 0.00029 0.00000 0.00064 0.00064 2.79691 D28 -0.39488 0.00039 0.00000 0.00085 0.00085 -0.39402 D29 -0.01820 0.00012 0.00000 0.00026 0.00026 -0.01795 D30 3.14125 0.00010 0.00000 0.00022 0.00022 3.14147 D31 -3.10657 0.00003 0.00000 0.00006 0.00006 -3.10652 D32 0.05288 0.00001 0.00000 0.00003 0.00003 0.05290 D33 -2.78407 -0.00074 0.00000 -0.00162 -0.00162 -2.78569 D34 0.34139 -0.00072 0.00000 -0.00158 -0.00158 0.33980 D35 -1.95519 -0.00044 0.00000 -0.00097 -0.00097 -1.95616 D36 2.18936 0.00001 0.00000 0.00001 0.00001 2.18937 Item Value Threshold Converged? Maximum Force 0.022866 0.000450 NO RMS Force 0.002837 0.000300 NO Maximum Displacement 0.055533 0.001800 NO RMS Displacement 0.013152 0.001200 NO Predicted change in Energy=-1.931540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.460943 -1.038305 0.388004 2 6 0 -2.527302 -1.366497 1.303535 3 6 0 -1.291590 -0.569849 1.445787 4 6 0 -2.060207 0.721501 -0.561093 5 6 0 -3.255461 0.100116 -0.507787 6 1 0 -4.387136 -1.598586 0.277142 7 1 0 -2.647273 -2.209719 1.980860 8 1 0 -1.874517 1.572729 -1.213703 9 1 0 -4.101475 0.415983 -1.114579 10 6 0 -0.925801 0.256789 0.261104 11 6 0 0.347790 0.517832 -0.079114 12 1 0 1.200778 0.166326 0.482544 13 6 0 -0.581662 -0.555605 2.595849 14 1 0 -0.841094 -1.144093 3.463269 15 1 0 0.298835 0.053661 2.742781 16 1 0 0.628275 1.115243 -0.935005 17 16 0 4.135595 1.977273 -1.641234 18 8 0 3.110394 2.388382 -0.772625 19 8 0 4.593931 2.247717 -2.940745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348182 0.000000 3 C 2.458547 1.477115 0.000000 4 C 2.441262 2.838089 2.507175 0.000000 5 C 1.463102 2.441733 2.849929 1.348181 0.000000 6 H 1.088135 2.136897 3.465030 3.391170 2.186867 7 H 2.138098 1.088203 2.193935 3.924057 3.449434 8 H 3.449596 3.924496 3.464583 1.088564 2.138671 9 H 2.187005 3.391538 3.927187 2.136928 1.087983 10 C 2.849617 2.507294 1.490170 1.476091 2.458263 11 C 4.140798 3.705208 2.489164 2.464191 3.652625 12 H 4.815778 4.113655 2.771586 3.468634 4.565436 13 C 3.660306 2.472476 1.351608 3.712597 4.148702 14 H 4.041294 2.749038 2.145445 4.600235 4.811082 15 H 4.568730 3.474957 2.144856 4.114203 4.816780 16 H 4.807268 4.596495 3.491932 2.742769 4.036880 17 S 8.421337 8.015402 6.743283 6.413395 7.709483 18 O 7.501447 7.084714 5.748908 5.436760 6.769816 19 O 9.314478 9.043695 7.862550 7.229774 8.493787 6 7 8 9 10 6 H 0.000000 7 H 2.510630 0.000000 8 H 4.311973 5.010918 0.000000 9 H 2.465153 4.311700 2.511420 0.000000 10 C 3.927278 3.464778 2.192446 3.464499 0.000000 11 C 5.198621 4.544604 2.709013 4.569302 1.343847 12 H 5.863607 4.764246 3.783208 5.543196 2.139990 13 C 4.576663 2.716810 4.551261 5.205799 2.495886 14 H 4.788776 2.568147 5.506646 5.832719 3.496212 15 H 5.546856 3.792488 4.762856 5.862869 2.774835 16 H 5.829967 5.503350 2.559479 4.784532 2.140741 17 S 9.439485 8.755442 6.038865 8.400257 5.674213 18 O 8.556335 7.866062 5.070422 7.484540 4.680081 19 O 10.286321 9.824763 6.728974 9.071946 6.684540 11 12 13 14 15 11 C 0.000000 12 H 1.080095 0.000000 13 C 3.028460 2.857330 0.000000 14 H 4.089488 3.843327 1.079833 0.000000 15 H 2.860234 2.436158 1.080772 1.803650 0.000000 16 H 1.080797 1.799347 4.089329 5.158339 3.842083 17 S 4.349443 4.050076 6.827947 7.782436 6.135194 18 O 3.407623 3.187415 5.800427 6.784941 5.070884 19 O 5.404734 5.250198 8.080795 9.058436 7.454139 16 17 18 19 16 H 0.000000 17 S 3.680102 0.000000 18 O 2.794309 1.405180 0.000000 19 O 4.586057 1.404257 2.630858 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 -4.143358 0.780110 -0.408973 2 6 0 -3.777719 -0.509864 -0.549924 3 6 0 -2.471505 -0.986714 -0.051639 4 6 0 -1.962097 1.407684 0.489923 5 6 0 -3.238269 1.745071 0.215791 6 1 0 -5.107526 1.150692 -0.751153 7 1 0 -4.425139 -1.251045 -1.014340 8 1 0 -1.263706 2.099977 0.956774 9 1 0 -3.640996 2.729010 0.446837 10 6 0 -1.440047 0.070356 0.146613 11 6 0 -0.126600 -0.151901 -0.030539 12 1 0 0.285023 -1.109829 -0.312578 13 6 0 -2.256765 -2.285675 0.254024 14 1 0 -2.998651 -3.059125 0.122039 15 1 0 -1.326887 -2.653456 0.664064 16 1 0 0.632659 0.604464 0.109323 17 16 0 4.220873 -0.166911 -0.160590 18 8 0 3.180802 -0.333223 0.769530 19 8 0 5.170373 0.801410 -0.524929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3021382 0.2570031 0.2372991 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 299.8196608045 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000947 -0.000032 0.000151 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120049327570E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001560459 -0.000115015 0.000369856 2 6 0.001012514 0.001669990 -0.000309160 3 6 0.006088188 0.000672646 0.009818358 4 6 -0.000414685 -0.001292332 0.000657335 5 6 0.001260131 0.000540263 0.000703414 6 1 0.000041573 0.000172290 0.000203814 7 1 -0.000170628 0.000541977 0.000258542 8 1 0.000105699 -0.000429489 -0.000246387 9 1 0.000207402 -0.000156988 -0.000122845 10 6 0.003301864 -0.000638036 0.000223116 11 6 -0.004592090 0.000178967 0.002098787 12 1 -0.000484453 -0.000073252 0.000093537 13 6 -0.006521778 -0.000976974 -0.012104839 14 1 -0.000233367 0.000343909 -0.001114150 15 1 -0.000899329 -0.000379765 -0.000711992 16 1 -0.000275722 0.000192776 0.000467123 17 16 0.000200582 0.000239348 0.000113936 18 8 -0.000186445 -0.000493966 -0.000401683 19 8 0.000000086 0.000003650 0.000003238 ------------------------------------------------------------------- Cartesian Forces: Max 0.012104839 RMS 0.002570983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015884820 RMS 0.001992018 Search for a local minimum. Step number 84 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 84 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01277000 RMS(Int)= 0.00001091 Iteration 2 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54769 -0.00183 0.00000 -0.00575 -0.00575 2.54194 R2 2.76486 -0.00075 0.00000 -0.00235 -0.00235 2.76251 R3 2.05628 -0.00014 0.00000 -0.00046 -0.00046 2.05582 R4 2.79134 -0.00292 0.00000 -0.00921 -0.00920 2.78214 R5 2.05641 -0.00024 0.00000 -0.00076 -0.00076 2.05565 R6 2.81601 -0.00342 0.00000 -0.01077 -0.01076 2.80525 R7 2.55417 -0.01588 0.00000 -0.05000 -0.05000 2.50417 R8 2.54769 -0.00187 0.00000 -0.00590 -0.00590 2.54179 R9 2.05709 -0.00017 0.00000 -0.00054 -0.00054 2.05655 R10 2.78941 -0.00155 0.00000 -0.00487 -0.00487 2.78454 R11 2.05599 -0.00014 0.00000 -0.00044 -0.00044 2.05556 R12 2.53950 -0.00565 0.00000 -0.01779 -0.01779 2.52172 R13 2.04108 -0.00037 0.00000 -0.00115 -0.00115 2.03993 R14 2.04241 -0.00033 0.00000 -0.00105 -0.00105 2.04136 R15 6.02334 -0.00005 0.00000 -0.00017 -0.00017 6.02317 R16 2.04059 -0.00103 0.00000 -0.00323 -0.00323 2.03736 R17 2.04236 -0.00104 0.00000 -0.00328 -0.00328 2.03908 R18 2.65540 0.00000 0.00000 0.00001 0.00001 2.65541 R19 2.65366 0.00000 0.00000 -0.00001 -0.00001 2.65365 A1 2.10357 -0.00011 0.00000 -0.00035 -0.00035 2.10322 A2 2.13329 0.00000 0.00000 -0.00001 -0.00001 2.13328 A3 2.04632 0.00012 0.00000 0.00036 0.00036 2.04668 A4 2.11000 -0.00020 0.00000 -0.00062 -0.00062 2.10938 A5 2.13526 0.00017 0.00000 0.00055 0.00055 2.13581 A6 2.03778 0.00002 0.00000 0.00008 0.00008 2.03786 A7 2.01304 0.00087 0.00000 0.00274 0.00275 2.01579 A8 2.12590 -0.00035 0.00000 -0.00109 -0.00109 2.12482 A9 2.14322 -0.00052 0.00000 -0.00164 -0.00164 2.14158 A10 2.13572 0.00012 0.00000 0.00037 0.00037 2.13609 A11 2.11089 -0.00022 0.00000 -0.00071 -0.00071 2.11018 A12 2.03647 0.00011 0.00000 0.00034 0.00034 2.03681 A13 2.10290 -0.00017 0.00000 -0.00054 -0.00055 2.10235 A14 2.04672 0.00014 0.00000 0.00044 0.00044 2.04716 A15 2.13356 0.00003 0.00000 0.00010 0.00011 2.13367 A16 2.01398 0.00016 0.00000 0.00050 0.00050 2.01448 A17 2.14320 -0.00031 0.00000 -0.00098 -0.00098 2.14222 A18 2.12489 0.00016 0.00000 0.00049 0.00049 2.12538 A19 2.15746 -0.00016 0.00000 -0.00049 -0.00049 2.15696 A20 2.15772 -0.00011 0.00000 -0.00034 -0.00034 2.15739 A21 1.96789 0.00026 0.00000 0.00083 0.00083 1.96872 A22 1.61230 -0.00036 0.00000 -0.00115 -0.00115 1.61115 A23 2.15504 -0.00040 0.00000 -0.00127 -0.00127 2.15378 A24 2.15260 -0.00042 0.00000 -0.00132 -0.00132 2.15128 A25 1.97550 0.00082 0.00000 0.00259 0.00259 1.97809 A26 2.42466 -0.00001 0.00000 -0.00002 -0.00002 2.42464 A27 2.06754 0.00074 0.00000 0.00233 0.00233 2.06987 D1 0.02428 -0.00014 0.00000 -0.00044 -0.00044 0.02384 D2 -3.13615 -0.00008 0.00000 -0.00026 -0.00026 -3.13641 D3 -3.12131 -0.00011 0.00000 -0.00035 -0.00035 -3.12167 D4 0.00144 -0.00005 0.00000 -0.00017 -0.00017 0.00127 D5 0.16181 -0.00029 0.00000 -0.00092 -0.00092 0.16089 D6 -2.97605 -0.00023 0.00000 -0.00072 -0.00072 -2.97677 D7 -2.97597 -0.00032 0.00000 -0.00101 -0.00101 -2.97698 D8 0.16935 -0.00026 0.00000 -0.00081 -0.00081 0.16854 D9 -0.36431 0.00047 0.00000 0.00147 0.00147 -0.36284 D10 2.73011 0.00055 0.00000 0.00175 0.00175 2.73186 D11 2.79511 0.00041 0.00000 0.00129 0.00129 2.79640 D12 -0.39365 0.00050 0.00000 0.00157 0.00157 -0.39209 D13 0.51571 -0.00054 0.00000 -0.00171 -0.00171 0.51399 D14 -2.57598 -0.00060 0.00000 -0.00188 -0.00188 -2.57786 D15 -2.57820 -0.00064 0.00000 -0.00201 -0.00201 -2.58021 D16 0.61330 -0.00069 0.00000 -0.00218 -0.00218 0.61112 D17 0.04217 -0.00008 0.00000 -0.00025 -0.00025 0.04192 D18 -3.08940 -0.00007 0.00000 -0.00023 -0.00023 -3.08964 D19 3.13304 0.00005 0.00000 0.00017 0.00017 3.13321 D20 0.00147 0.00006 0.00000 0.00018 0.00018 0.00165 D21 -3.13820 0.00008 0.00000 0.00025 0.00025 -3.13794 D22 -0.00052 0.00001 0.00000 0.00004 0.00004 -0.00048 D23 0.01919 0.00002 0.00000 0.00007 0.00007 0.01926 D24 -3.12632 -0.00005 0.00000 -0.00014 -0.00014 -3.12646 D25 -0.35962 0.00052 0.00000 0.00165 0.00165 -0.35797 D26 2.73264 0.00056 0.00000 0.00177 0.00177 2.73441 D27 2.79691 0.00047 0.00000 0.00148 0.00148 2.79838 D28 -0.39402 0.00051 0.00000 0.00160 0.00160 -0.39242 D29 -0.01795 0.00006 0.00000 0.00018 0.00018 -0.01776 D30 3.14147 0.00006 0.00000 0.00019 0.00019 -3.14153 D31 -3.10652 0.00000 0.00000 0.00001 0.00001 -3.10651 D32 0.05290 0.00000 0.00000 0.00001 0.00001 0.05292 D33 -2.78569 -0.00074 0.00000 -0.00232 -0.00232 -2.78801 D34 0.33980 -0.00074 0.00000 -0.00233 -0.00233 0.33747 D35 -1.95616 -0.00045 0.00000 -0.00141 -0.00141 -1.95757 D36 2.18937 0.00001 0.00000 0.00002 0.00002 2.18940 Item Value Threshold Converged? Maximum Force 0.015885 0.000450 NO RMS Force 0.001992 0.000300 NO Maximum Displacement 0.054697 0.001800 NO RMS Displacement 0.012766 0.001200 NO Predicted change in Energy=-2.054368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.452543 -1.036433 0.394094 2 6 0 -2.519574 -1.362233 1.306682 3 6 0 -1.287927 -0.567497 1.444318 4 6 0 -2.055987 0.719790 -0.557139 5 6 0 -3.248366 0.099735 -0.502822 6 1 0 -4.378605 -1.596922 0.285595 7 1 0 -2.637880 -2.203832 1.985673 8 1 0 -1.870312 1.570076 -1.210509 9 1 0 -4.094506 0.414593 -1.109549 10 6 0 -0.923880 0.256399 0.264350 11 6 0 0.341086 0.516148 -0.071963 12 1 0 1.192746 0.164764 0.490616 13 6 0 -0.589578 -0.553285 2.570429 14 1 0 -0.847932 -1.141111 3.436492 15 1 0 0.289697 0.055504 2.713836 16 1 0 0.621845 1.113618 -0.927020 17 16 0 4.130201 1.973908 -1.635211 18 8 0 3.103015 2.383933 -0.768428 19 8 0 4.589636 2.243741 -2.934456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345137 0.000000 3 C 2.451210 1.472244 0.000000 4 C 2.437115 2.832589 2.500571 0.000000 5 C 1.461856 2.437784 2.842512 1.345059 0.000000 6 H 1.087894 2.133939 3.457550 3.387021 2.185792 7 H 2.135327 1.087803 2.189298 3.918170 3.445536 8 H 3.445590 3.918702 3.457817 1.088280 2.135827 9 H 2.185986 3.387579 3.919646 2.133978 1.087753 10 C 2.842953 2.500533 1.484473 1.473513 2.452820 11 C 4.125450 3.689492 2.475294 2.454144 3.639121 12 H 4.799051 4.096218 2.756717 3.458339 4.551331 13 C 3.628558 2.444655 1.325149 3.681407 4.115879 14 H 4.006387 2.716500 2.119289 4.568527 4.777026 15 H 4.536286 3.447037 2.118656 4.079557 4.781917 16 H 4.792567 4.581242 3.478020 2.731794 4.023237 17 S 8.407035 8.000255 6.730405 6.403434 7.696627 18 O 7.485032 7.067769 5.734768 5.424880 6.754861 19 O 9.301366 9.029461 7.849998 7.220690 8.481973 6 7 8 9 10 6 H 0.000000 7 H 2.507735 0.000000 8 H 4.308102 5.004710 0.000000 9 H 2.464413 4.307936 2.508460 0.000000 10 C 3.920507 3.457381 2.190134 3.459117 0.000000 11 C 5.183474 4.528399 2.701357 4.556465 1.334435 12 H 5.846839 4.745433 3.775056 5.529735 2.130657 13 C 4.546029 2.694770 4.521552 5.173350 2.466850 14 H 4.754111 2.537353 5.476350 5.798874 3.467173 15 H 5.515425 3.769021 4.728642 5.828246 2.741005 16 H 5.815665 5.487719 2.549425 4.771364 2.131538 17 S 9.425503 8.739063 6.029063 8.387704 5.665854 18 O 8.540072 7.847964 5.058832 7.469871 4.670002 19 O 10.273693 9.809463 6.719876 9.060374 6.676882 11 12 13 14 15 11 C 0.000000 12 H 1.079486 0.000000 13 C 2.998676 2.831588 0.000000 14 H 4.058267 3.814166 1.078124 0.000000 15 H 2.824095 2.402112 1.079033 1.802309 0.000000 16 H 1.080240 1.798873 4.059343 5.126820 3.806017 17 S 4.350425 4.052257 6.808115 7.759338 6.110970 18 O 3.406162 3.187324 5.780178 6.761455 5.046039 19 O 5.406350 5.252821 8.059241 9.034011 7.428396 16 17 18 19 16 H 0.000000 17 S 3.681059 0.000000 18 O 2.791963 1.405185 0.000000 19 O 4.588065 1.404254 2.630850 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 -4.136044 0.771175 -0.408823 2 6 0 -3.768727 -0.515548 -0.545997 3 6 0 -2.465013 -0.985758 -0.049272 4 6 0 -1.959186 1.403938 0.485845 5 6 0 -3.232814 1.738605 0.211886 6 1 0 -5.101074 1.138680 -0.751122 7 1 0 -4.414468 -1.259594 -1.007221 8 1 0 -1.261107 2.097770 0.950212 9 1 0 -3.636323 2.722640 0.440056 10 6 0 -1.438007 0.068053 0.146692 11 6 0 -0.133769 -0.153943 -0.027656 12 1 0 0.276708 -1.112478 -0.306962 13 6 0 -2.251564 -2.258393 0.252157 14 1 0 -2.991586 -3.031470 0.121506 15 1 0 -1.321614 -2.621661 0.661478 16 1 0 0.625241 0.602087 0.111053 17 16 0 4.214634 -0.168127 -0.159553 18 8 0 3.173065 -0.330660 0.769566 19 8 0 5.164538 0.798821 -0.526459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3300189 0.2578790 0.2383044 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 300.4852585631 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001011 0.000034 -0.000029 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118213455280E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001746133 -0.000532135 -0.001355439 2 6 -0.001557150 -0.002088681 0.000439072 3 6 -0.009496823 -0.000356445 -0.014155275 4 6 0.000578483 0.001426046 -0.001058629 5 6 -0.002198754 -0.000099245 -0.000191652 6 1 -0.000311306 0.000077639 0.000087436 7 1 -0.000388357 0.000001000 0.000518094 8 1 0.000150192 -0.000079499 -0.000503884 9 1 -0.000120408 -0.000144886 -0.000275077 10 6 -0.005339985 -0.000491830 -0.001116923 11 6 0.006786373 0.002674404 -0.001350862 12 1 0.000592959 -0.000130532 0.000142038 13 6 0.010957688 -0.000682609 0.016522037 14 1 0.000330839 -0.000471772 0.001618237 15 1 0.001295675 0.000530744 0.001048808 16 1 0.000455430 0.000618606 -0.000084654 17 16 0.000196103 0.000237260 0.000117006 18 8 -0.000186361 -0.000492645 -0.000399906 19 8 0.000001534 0.000004582 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.016522037 RMS 0.003742188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022932020 RMS 0.002868990 Search for a local minimum. Step number 85 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 85 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 1 ITU= 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01332181 RMS(Int)= 0.00001026 Iteration 2 RMS(Cart)= 0.00002197 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54194 0.00266 0.00000 0.00579 0.00579 2.54773 R2 2.76251 0.00104 0.00000 0.00227 0.00226 2.76477 R3 2.05582 0.00022 0.00000 0.00047 0.00047 2.05629 R4 2.78214 0.00420 0.00000 0.00916 0.00916 2.79130 R5 2.05565 0.00036 0.00000 0.00080 0.00080 2.05644 R6 2.80525 0.00495 0.00000 0.01080 0.01081 2.81605 R7 2.50417 0.02293 0.00000 0.05000 0.05000 2.55417 R8 2.54179 0.00272 0.00000 0.00593 0.00593 2.54772 R9 2.05655 0.00027 0.00000 0.00058 0.00058 2.05713 R10 2.78454 0.00225 0.00000 0.00490 0.00490 2.78943 R11 2.05556 0.00021 0.00000 0.00045 0.00045 2.05600 R12 2.52172 0.00840 0.00000 0.01832 0.01832 2.54003 R13 2.03993 0.00053 0.00000 0.00115 0.00115 2.04108 R14 2.04136 0.00053 0.00000 0.00115 0.00115 2.04251 R15 6.02317 -0.00006 0.00000 -0.00012 -0.00012 6.02305 R16 2.03736 0.00148 0.00000 0.00322 0.00322 2.04058 R17 2.03908 0.00149 0.00000 0.00326 0.00326 2.04234 R18 2.65541 0.00000 0.00000 0.00000 0.00000 2.65542 R19 2.65365 0.00000 0.00000 0.00000 0.00000 2.65366 A1 2.10322 0.00019 0.00000 0.00041 0.00041 2.10363 A2 2.13328 -0.00002 0.00000 -0.00005 -0.00005 2.13323 A3 2.04668 -0.00017 0.00000 -0.00036 -0.00036 2.04632 A4 2.10938 0.00040 0.00000 0.00088 0.00088 2.11026 A5 2.13581 -0.00033 0.00000 -0.00072 -0.00072 2.13509 A6 2.03786 -0.00007 0.00000 -0.00016 -0.00016 2.03770 A7 2.01579 -0.00108 0.00000 -0.00236 -0.00236 2.01343 A8 2.12482 0.00035 0.00000 0.00076 0.00076 2.12557 A9 2.14158 0.00073 0.00000 0.00160 0.00160 2.14318 A10 2.13609 -0.00025 0.00000 -0.00053 -0.00053 2.13556 A11 2.11018 0.00044 0.00000 0.00095 0.00095 2.11113 A12 2.03681 -0.00019 0.00000 -0.00042 -0.00042 2.03639 A13 2.10235 0.00027 0.00000 0.00059 0.00059 2.10294 A14 2.04716 -0.00020 0.00000 -0.00043 -0.00043 2.04672 A15 2.13367 -0.00007 0.00000 -0.00016 -0.00016 2.13351 A16 2.01448 -0.00007 0.00000 -0.00014 -0.00014 2.01434 A17 2.14222 0.00044 0.00000 0.00096 0.00096 2.14318 A18 2.12538 -0.00037 0.00000 -0.00081 -0.00081 2.12457 A19 2.15696 0.00031 0.00000 0.00068 0.00068 2.15764 A20 2.15739 0.00020 0.00000 0.00043 0.00043 2.15781 A21 1.96872 -0.00051 0.00000 -0.00111 -0.00111 1.96761 A22 1.61115 -0.00038 0.00000 -0.00082 -0.00082 1.61033 A23 2.15378 0.00057 0.00000 0.00125 0.00125 2.15502 A24 2.15128 0.00064 0.00000 0.00140 0.00140 2.15268 A25 1.97809 -0.00121 0.00000 -0.00264 -0.00264 1.97545 A26 2.42464 -0.00001 0.00000 -0.00001 -0.00001 2.42463 A27 2.06987 0.00073 0.00000 0.00160 0.00160 2.07147 D1 0.02384 0.00012 0.00000 0.00027 0.00027 0.02410 D2 -3.13641 -0.00001 0.00000 -0.00002 -0.00002 -3.13643 D3 -3.12167 0.00015 0.00000 0.00032 0.00032 -3.12135 D4 0.00127 0.00002 0.00000 0.00004 0.00003 0.00130 D5 0.16089 -0.00005 0.00000 -0.00011 -0.00011 0.16078 D6 -2.97677 -0.00017 0.00000 -0.00038 -0.00038 -2.97715 D7 -2.97698 -0.00008 0.00000 -0.00016 -0.00017 -2.97715 D8 0.16854 -0.00020 0.00000 -0.00043 -0.00043 0.16811 D9 -0.36284 0.00034 0.00000 0.00074 0.00074 -0.36210 D10 2.73186 0.00036 0.00000 0.00079 0.00079 2.73265 D11 2.79640 0.00047 0.00000 0.00102 0.00102 2.79741 D12 -0.39209 0.00049 0.00000 0.00107 0.00107 -0.39102 D13 0.51399 -0.00062 0.00000 -0.00135 -0.00135 0.51264 D14 -2.57786 -0.00069 0.00000 -0.00151 -0.00151 -2.57936 D15 -2.58021 -0.00063 0.00000 -0.00138 -0.00138 -2.58159 D16 0.61112 -0.00070 0.00000 -0.00153 -0.00153 0.60959 D17 0.04192 0.00001 0.00000 0.00002 0.00001 0.04193 D18 -3.08964 0.00002 0.00000 0.00005 0.00004 -3.08959 D19 3.13321 -0.00002 0.00000 -0.00003 -0.00003 3.13318 D20 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D21 -3.13794 -0.00014 0.00000 -0.00032 -0.00031 -3.13826 D22 -0.00048 -0.00002 0.00000 -0.00004 -0.00004 -0.00052 D23 0.01926 -0.00002 0.00000 -0.00004 -0.00004 0.01922 D24 -3.12646 0.00011 0.00000 0.00024 0.00024 -3.12622 D25 -0.35797 0.00017 0.00000 0.00036 0.00036 -0.35760 D26 2.73441 0.00026 0.00000 0.00057 0.00057 2.73498 D27 2.79838 0.00029 0.00000 0.00063 0.00063 2.79901 D28 -0.39242 0.00038 0.00000 0.00083 0.00083 -0.39159 D29 -0.01776 0.00011 0.00000 0.00024 0.00024 -0.01752 D30 -3.14153 0.00010 0.00000 0.00021 0.00021 -3.14132 D31 -3.10651 0.00003 0.00000 0.00006 0.00006 -3.10645 D32 0.05292 0.00001 0.00000 0.00002 0.00002 0.05294 D33 -2.78801 -0.00075 0.00000 -0.00163 -0.00163 -2.78964 D34 0.33747 -0.00073 0.00000 -0.00158 -0.00158 0.33589 D35 -1.95757 -0.00044 0.00000 -0.00097 -0.00097 -1.95853 D36 2.18940 0.00001 0.00000 0.00002 0.00002 2.18941 Item Value Threshold Converged? Maximum Force 0.022932 0.000450 NO RMS Force 0.002869 0.000300 NO Maximum Displacement 0.055994 0.001800 NO RMS Displacement 0.013328 0.001200 NO Predicted change in Energy=-1.904988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.461713 -1.037365 0.387892 2 6 0 -2.528983 -1.365458 1.304415 3 6 0 -1.292227 -0.570442 1.446493 4 6 0 -2.058835 0.720367 -0.561895 5 6 0 -3.254458 0.099601 -0.509261 6 1 0 -4.388540 -1.596673 0.277345 7 1 0 -2.650621 -2.207559 1.982869 8 1 0 -1.872033 1.570515 -1.215634 9 1 0 -4.099474 0.414958 -1.117718 10 6 0 -0.925511 0.256589 0.262344 11 6 0 0.348589 0.519300 -0.075789 12 1 0 1.201203 0.168710 0.487009 13 6 0 -0.581809 -0.558285 2.596276 14 1 0 -0.841799 -1.147144 3.463272 15 1 0 0.299645 0.049507 2.743467 16 1 0 0.629864 1.117315 -0.931064 17 16 0 4.135832 1.979664 -1.644023 18 8 0 3.107857 2.387890 -0.777323 19 8 0 4.594151 2.249408 -2.943683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348201 0.000000 3 C 2.458723 1.477092 0.000000 4 C 2.441266 2.838101 2.507488 0.000000 5 C 1.463055 2.441748 2.850312 1.348197 0.000000 6 H 1.088143 2.136887 3.465142 3.391242 2.186833 7 H 2.138031 1.088223 2.193875 3.924129 3.449394 8 H 3.449553 3.924560 3.465082 1.088587 2.138610 9 H 2.186971 3.391615 3.927700 2.136919 1.087990 10 C 2.849982 2.507603 1.490191 1.476104 2.458458 11 C 4.142053 3.706440 2.489409 2.464227 3.653217 12 H 4.817387 4.115350 2.772029 3.468770 4.566206 13 C 3.660645 2.472229 1.351608 3.713569 4.149726 14 H 4.041529 2.748620 2.145429 4.601167 4.812100 15 H 4.569227 3.474785 2.144886 4.115568 4.818133 16 H 4.808668 4.597808 3.492239 2.742801 4.037526 17 S 8.423409 8.018908 6.746714 6.413324 7.709650 18 O 7.499956 7.084858 5.749593 5.433392 6.766622 19 O 9.316610 9.047245 7.866044 7.230014 8.494042 6 7 8 9 10 6 H 0.000000 7 H 2.510449 0.000000 8 H 4.311946 5.011035 0.000000 9 H 2.465039 4.311660 2.511253 0.000000 10 C 3.927770 3.465291 2.192424 3.464635 0.000000 11 C 5.200234 4.546328 2.708406 4.569657 1.344129 12 H 5.865642 4.766634 3.782701 5.543731 2.140352 13 C 4.576777 2.715945 4.552705 5.207199 2.495875 14 H 4.788692 2.566692 5.508104 5.834215 3.496199 15 H 5.547139 3.791692 4.764886 5.864687 2.774863 16 H 5.831841 5.505214 2.558488 4.784849 2.141089 17 S 9.441756 8.760316 6.036999 8.399140 5.676303 18 O 8.554825 7.867457 5.065522 7.480237 4.678825 19 O 10.288640 9.829660 6.727450 9.070748 6.687048 11 12 13 14 15 11 C 0.000000 12 H 1.080095 0.000000 13 C 3.027666 2.855987 0.000000 14 H 4.088888 3.842326 1.079829 0.000000 15 H 2.858550 2.432821 1.080758 1.803604 0.000000 16 H 1.080848 1.799225 4.088755 5.157882 3.840760 17 S 4.351463 4.053751 6.832091 7.787053 6.139374 18 O 3.405486 3.187260 5.802995 6.788143 5.074451 19 O 5.407670 5.254622 8.084854 9.062847 7.458286 16 17 18 19 16 H 0.000000 17 S 3.680185 0.000000 18 O 2.788986 1.405187 0.000000 19 O 4.587793 1.404256 2.630849 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 -4.143549 0.782220 -0.407962 2 6 0 -3.779746 -0.508380 -0.548116 3 6 0 -2.473411 -0.986667 -0.051595 4 6 0 -1.960554 1.407728 0.488170 5 6 0 -3.236405 1.746710 0.214433 6 1 0 -5.107828 1.153585 -0.749006 7 1 0 -4.429037 -1.249155 -1.010613 8 1 0 -1.260785 2.099850 0.953264 9 1 0 -3.637303 2.731733 0.444068 10 6 0 -1.440590 0.069064 0.146849 11 6 0 -0.126963 -0.155531 -0.028146 12 1 0 0.283712 -1.114285 -0.308754 13 6 0 -2.259632 -2.286244 0.252116 14 1 0 -3.002430 -3.058768 0.119874 15 1 0 -1.329744 -2.655547 0.660726 16 1 0 0.633416 0.599690 0.112205 17 16 0 4.222491 -0.167319 -0.159832 18 8 0 3.179598 -0.330799 0.767637 19 8 0 5.172307 0.800376 -0.525004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3025492 0.2569002 0.2371816 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 299.8080655674 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000949 -0.000031 0.000156 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120313760554E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001573560 -0.000110558 0.000387156 2 6 0.001001184 0.001674131 -0.000328420 3 6 0.006087479 0.000671369 0.009740285 4 6 -0.000384523 -0.001305859 0.000679834 5 6 0.001281712 0.000538502 0.000706413 6 1 0.000044997 0.000171124 0.000201857 7 1 -0.000164822 0.000537067 0.000248643 8 1 0.000105557 -0.000429376 -0.000237424 9 1 0.000208274 -0.000154684 -0.000118187 10 6 0.003562279 -0.000576614 0.000153181 11 6 -0.004876002 0.000110397 0.002153764 12 1 -0.000511779 -0.000077308 0.000098379 13 6 -0.006510104 -0.000941235 -0.012059830 14 1 -0.000232207 0.000343300 -0.001110011 15 1 -0.000897432 -0.000375682 -0.000710271 16 1 -0.000295256 0.000179683 0.000479830 17 16 0.000199713 0.000239069 0.000113859 18 8 -0.000192682 -0.000497100 -0.000402533 19 8 0.000000050 0.000003775 0.000003476 ------------------------------------------------------------------- Cartesian Forces: Max 0.012059830 RMS 0.002577499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015831791 RMS 0.002001659 Search for a local minimum. Step number 86 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 86 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 -1 ITU= 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01293482 RMS(Int)= 0.00001091 Iteration 2 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54773 -0.00185 0.00000 -0.00586 -0.00586 2.54187 R2 2.76477 -0.00076 0.00000 -0.00239 -0.00239 2.76238 R3 2.05629 -0.00015 0.00000 -0.00046 -0.00046 2.05583 R4 2.79130 -0.00293 0.00000 -0.00925 -0.00925 2.78205 R5 2.05644 -0.00024 0.00000 -0.00076 -0.00076 2.05568 R6 2.81605 -0.00347 0.00000 -0.01096 -0.01096 2.80509 R7 2.55417 -0.01583 0.00000 -0.05000 -0.05000 2.50417 R8 2.54772 -0.00190 0.00000 -0.00599 -0.00599 2.54173 R9 2.05713 -0.00017 0.00000 -0.00055 -0.00055 2.05658 R10 2.78943 -0.00161 0.00000 -0.00508 -0.00508 2.78436 R11 2.05600 -0.00014 0.00000 -0.00044 -0.00044 2.05556 R12 2.54003 -0.00600 0.00000 -0.01896 -0.01896 2.52107 R13 2.04108 -0.00039 0.00000 -0.00123 -0.00123 2.03986 R14 2.04251 -0.00036 0.00000 -0.00113 -0.00113 2.04138 R15 6.02305 -0.00006 0.00000 -0.00019 -0.00019 6.02286 R16 2.04058 -0.00102 0.00000 -0.00323 -0.00323 2.03735 R17 2.04234 -0.00104 0.00000 -0.00328 -0.00328 2.03905 R18 2.65542 0.00000 0.00000 0.00001 0.00001 2.65543 R19 2.65366 0.00000 0.00000 -0.00001 -0.00001 2.65365 A1 2.10363 -0.00012 0.00000 -0.00036 -0.00037 2.10326 A2 2.13323 0.00000 0.00000 -0.00001 -0.00001 2.13322 A3 2.04632 0.00012 0.00000 0.00037 0.00037 2.04669 A4 2.11026 -0.00020 0.00000 -0.00064 -0.00064 2.10962 A5 2.13509 0.00018 0.00000 0.00056 0.00056 2.13564 A6 2.03770 0.00003 0.00000 0.00009 0.00009 2.03778 A7 2.01343 0.00086 0.00000 0.00273 0.00273 2.01616 A8 2.12557 -0.00033 0.00000 -0.00106 -0.00106 2.12451 A9 2.14318 -0.00052 0.00000 -0.00166 -0.00166 2.14152 A10 2.13556 0.00012 0.00000 0.00038 0.00039 2.13594 A11 2.11113 -0.00023 0.00000 -0.00073 -0.00073 2.11041 A12 2.03639 0.00011 0.00000 0.00034 0.00034 2.03673 A13 2.10294 -0.00017 0.00000 -0.00055 -0.00055 2.10239 A14 2.04672 0.00014 0.00000 0.00044 0.00044 2.04717 A15 2.13351 0.00003 0.00000 0.00011 0.00011 2.13362 A16 2.01434 0.00018 0.00000 0.00056 0.00056 2.01490 A17 2.14318 -0.00032 0.00000 -0.00102 -0.00102 2.14216 A18 2.12457 0.00015 0.00000 0.00047 0.00047 2.12504 A19 2.15764 -0.00017 0.00000 -0.00052 -0.00052 2.15712 A20 2.15781 -0.00012 0.00000 -0.00037 -0.00037 2.15744 A21 1.96761 0.00028 0.00000 0.00089 0.00089 1.96850 A22 1.61033 -0.00040 0.00000 -0.00125 -0.00125 1.60908 A23 2.15502 -0.00040 0.00000 -0.00126 -0.00126 2.15376 A24 2.15268 -0.00042 0.00000 -0.00133 -0.00133 2.15135 A25 1.97545 0.00082 0.00000 0.00259 0.00259 1.97804 A26 2.42463 -0.00001 0.00000 -0.00002 -0.00002 2.42461 A27 2.07147 0.00074 0.00000 0.00233 0.00233 2.07380 D1 0.02410 -0.00014 0.00000 -0.00043 -0.00043 0.02367 D2 -3.13643 -0.00008 0.00000 -0.00024 -0.00024 -3.13668 D3 -3.12135 -0.00011 0.00000 -0.00035 -0.00035 -3.12170 D4 0.00130 -0.00005 0.00000 -0.00016 -0.00016 0.00114 D5 0.16078 -0.00029 0.00000 -0.00092 -0.00092 0.15986 D6 -2.97715 -0.00023 0.00000 -0.00072 -0.00072 -2.97787 D7 -2.97715 -0.00032 0.00000 -0.00100 -0.00100 -2.97814 D8 0.16811 -0.00025 0.00000 -0.00080 -0.00080 0.16732 D9 -0.36210 0.00046 0.00000 0.00146 0.00146 -0.36064 D10 2.73265 0.00055 0.00000 0.00173 0.00173 2.73439 D11 2.79741 0.00040 0.00000 0.00127 0.00128 2.79869 D12 -0.39102 0.00049 0.00000 0.00155 0.00155 -0.38947 D13 0.51264 -0.00053 0.00000 -0.00169 -0.00169 0.51096 D14 -2.57936 -0.00059 0.00000 -0.00186 -0.00186 -2.58122 D15 -2.58159 -0.00063 0.00000 -0.00198 -0.00198 -2.58357 D16 0.60959 -0.00068 0.00000 -0.00215 -0.00215 0.60743 D17 0.04193 -0.00008 0.00000 -0.00025 -0.00025 0.04169 D18 -3.08959 -0.00007 0.00000 -0.00023 -0.00023 -3.08982 D19 3.13318 0.00005 0.00000 0.00017 0.00017 3.13334 D20 0.00165 0.00006 0.00000 0.00018 0.00018 0.00183 D21 -3.13826 0.00008 0.00000 0.00025 0.00025 -3.13801 D22 -0.00052 0.00001 0.00000 0.00004 0.00004 -0.00048 D23 0.01922 0.00002 0.00000 0.00006 0.00006 0.01928 D24 -3.12622 -0.00005 0.00000 -0.00015 -0.00015 -3.12637 D25 -0.35760 0.00052 0.00000 0.00164 0.00163 -0.35597 D26 2.73498 0.00056 0.00000 0.00176 0.00176 2.73674 D27 2.79901 0.00046 0.00000 0.00146 0.00146 2.80047 D28 -0.39159 0.00050 0.00000 0.00158 0.00158 -0.39001 D29 -0.01752 0.00005 0.00000 0.00017 0.00017 -0.01735 D30 -3.14132 0.00006 0.00000 0.00018 0.00018 -3.14114 D31 -3.10645 0.00000 0.00000 -0.00001 -0.00001 -3.10646 D32 0.05294 0.00000 0.00000 0.00000 0.00000 0.05294 D33 -2.78964 -0.00074 0.00000 -0.00234 -0.00234 -2.79197 D34 0.33589 -0.00074 0.00000 -0.00235 -0.00235 0.33354 D35 -1.95853 -0.00045 0.00000 -0.00141 -0.00141 -1.95994 D36 2.18941 0.00001 0.00000 0.00002 0.00002 2.18943 Item Value Threshold Converged? Maximum Force 0.015832 0.000450 NO RMS Force 0.002002 0.000300 NO Maximum Displacement 0.054850 0.001800 NO RMS Displacement 0.012931 0.001200 NO Predicted change in Energy=-2.029606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.453038 -1.035405 0.393866 2 6 0 -2.521048 -1.361121 1.307430 3 6 0 -1.288393 -0.568015 1.444935 4 6 0 -2.054317 0.718700 -0.557933 5 6 0 -3.247037 0.099312 -0.504359 6 1 0 -4.379731 -1.594911 0.285629 7 1 0 -2.641033 -2.201614 1.987521 8 1 0 -1.867465 1.567910 -1.212392 9 1 0 -4.092143 0.413691 -1.112777 10 6 0 -0.923439 0.256220 0.265589 11 6 0 0.341461 0.517471 -0.068454 12 1 0 1.192662 0.166979 0.495297 13 6 0 -0.589572 -0.555832 2.570777 14 1 0 -0.848478 -1.144027 3.436419 15 1 0 0.290647 0.051506 2.714442 16 1 0 0.623014 1.115517 -0.922861 17 16 0 4.129867 1.976094 -1.637867 18 8 0 3.099918 2.383238 -0.772994 19 8 0 4.589262 2.245186 -2.937277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345100 0.000000 3 C 2.451303 1.472196 0.000000 4 C 2.437053 2.832502 2.500751 0.000000 5 C 1.461789 2.437725 2.842773 1.345026 0.000000 6 H 1.087898 2.133879 3.457582 3.387025 2.185741 7 H 2.135212 1.087819 2.189219 3.918138 3.445427 8 H 3.445483 3.918659 3.458162 1.088295 2.135723 9 H 2.185934 3.387580 3.920032 2.133920 1.087755 10 C 2.843170 2.500715 1.484389 1.473418 2.452865 11 C 4.125940 3.690002 2.474884 2.453535 3.638981 12 H 4.799848 4.097107 2.756386 3.457826 4.551354 13 C 3.628824 2.444409 1.325149 3.682219 4.116770 14 H 4.006577 2.716103 2.119275 4.569316 4.777940 15 H 4.536697 3.446857 2.118684 4.080740 4.783113 16 H 4.793166 4.581818 3.477674 2.731069 4.023073 17 S 8.408181 8.002902 6.733031 6.402455 7.695834 18 O 7.482641 7.067081 5.734665 5.420616 6.750728 19 O 9.302547 9.032137 7.852689 7.220013 8.481242 6 7 8 9 10 6 H 0.000000 7 H 2.507508 0.000000 8 H 4.308014 5.004714 0.000000 9 H 2.464291 4.307829 2.508253 0.000000 10 C 3.920846 3.457763 2.190009 3.459100 0.000000 11 C 5.184320 4.529428 2.700253 4.556119 1.334095 12 H 5.848058 4.747018 3.774014 5.529551 2.130403 13 C 4.546085 2.693934 4.522792 5.174606 2.466736 14 H 4.754000 2.535951 5.477625 5.800261 3.467056 15 H 5.515636 3.768250 4.730428 5.829891 2.740948 16 H 5.816728 5.488869 2.547739 4.770884 2.131273 17 S 9.426832 8.743098 6.026245 8.385599 5.667188 18 O 8.537652 7.848555 5.052991 7.464603 4.668004 19 O 10.275033 9.813502 6.717385 9.058144 6.678639 11 12 13 14 15 11 C 0.000000 12 H 1.079446 0.000000 13 C 2.997389 2.829564 0.000000 14 H 4.057174 3.812505 1.078120 0.000000 15 H 2.822094 2.398243 1.079020 1.802264 0.000000 16 H 1.080251 1.798720 4.058236 5.125832 3.804281 17 S 4.352317 4.055916 6.811493 7.763211 6.114429 18 O 3.403902 3.187160 5.781978 6.763918 5.048879 19 O 5.409156 5.257224 8.062548 9.037687 7.431841 16 17 18 19 16 H 0.000000 17 S 3.681011 0.000000 18 O 2.786508 1.405192 0.000000 19 O 4.589679 1.404252 2.630842 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 -4.135781 0.773356 -0.407807 2 6 0 -3.770382 -0.513953 -0.544235 3 6 0 -2.466598 -0.985667 -0.049265 4 6 0 -1.957213 1.403846 0.484129 5 6 0 -3.230449 1.740203 0.210584 6 1 0 -5.100889 1.141725 -0.748969 7 1 0 -4.418014 -1.257534 -1.003593 8 1 0 -1.257699 2.097409 0.946772 9 1 0 -3.632057 2.725334 0.437388 10 6 0 -1.438277 0.066700 0.146926 11 6 0 -0.134486 -0.157583 -0.025220 12 1 0 0.274933 -1.116933 -0.303120 13 6 0 -2.254119 -2.258922 0.250224 14 1 0 -2.995064 -3.031061 0.119287 15 1 0 -1.324167 -2.623736 0.658127 16 1 0 0.625642 0.597246 0.113998 17 16 0 4.215767 -0.168537 -0.158801 18 8 0 3.171383 -0.328259 0.767653 19 8 0 5.165977 0.797792 -0.526539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3305429 0.2578357 0.2382389 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 300.4895930478 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000993 0.000034 -0.000024 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118402443809E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001786031 -0.000530154 -0.001371255 2 6 -0.001550487 -0.002111765 0.000473539 3 6 -0.009543699 -0.000366384 -0.014128897 4 6 0.000540418 0.001465003 -0.001095968 5 6 -0.002236937 -0.000107028 -0.000212649 6 1 -0.000313408 0.000074882 0.000083429 7 1 -0.000383992 -0.000007865 0.000513335 8 1 0.000147201 -0.000069796 -0.000503755 9 1 -0.000125303 -0.000142759 -0.000273893 10 6 -0.005727362 -0.000571747 -0.001018309 11 6 0.007246810 0.002773468 -0.001476147 12 1 0.000633584 -0.000136724 0.000156007 13 6 0.010978098 -0.000703435 0.016572773 14 1 0.000332543 -0.000475773 0.001621323 15 1 0.001299613 0.000530053 0.001053043 16 1 0.000484723 0.000633954 -0.000108481 17 16 0.000194746 0.000236954 0.000117796 18 8 -0.000192143 -0.000495702 -0.000401223 19 8 0.000001626 0.000004816 -0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.016572773 RMS 0.003776213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022996390 RMS 0.002900897 Search for a local minimum. Step number 87 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 87 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 -1 ITU= -1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01349666 RMS(Int)= 0.00001049 Iteration 2 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54187 0.00271 0.00000 0.00589 0.00589 2.54776 R2 2.76238 0.00106 0.00000 0.00231 0.00231 2.76469 R3 2.05583 0.00022 0.00000 0.00048 0.00048 2.05631 R4 2.78205 0.00424 0.00000 0.00921 0.00921 2.79126 R5 2.05568 0.00037 0.00000 0.00080 0.00080 2.05648 R6 2.80509 0.00506 0.00000 0.01100 0.01100 2.81609 R7 2.50417 0.02300 0.00000 0.05000 0.05000 2.55417 R8 2.54173 0.00277 0.00000 0.00602 0.00602 2.54775 R9 2.05658 0.00027 0.00000 0.00060 0.00060 2.05718 R10 2.78436 0.00234 0.00000 0.00510 0.00510 2.78945 R11 2.05556 0.00021 0.00000 0.00046 0.00046 2.05601 R12 2.52107 0.00895 0.00000 0.01947 0.01947 2.54054 R13 2.03986 0.00056 0.00000 0.00122 0.00122 2.04108 R14 2.04138 0.00056 0.00000 0.00122 0.00122 2.04260 R15 6.02286 -0.00006 0.00000 -0.00013 -0.00013 6.02273 R16 2.03735 0.00148 0.00000 0.00322 0.00322 2.04057 R17 2.03905 0.00150 0.00000 0.00326 0.00326 2.04231 R18 2.65543 0.00000 0.00000 0.00000 0.00000 2.65543 R19 2.65365 0.00000 0.00000 0.00000 0.00000 2.65366 A1 2.10326 0.00020 0.00000 0.00043 0.00042 2.10369 A2 2.13322 -0.00002 0.00000 -0.00005 -0.00005 2.13317 A3 2.04669 -0.00017 0.00000 -0.00037 -0.00037 2.04632 A4 2.10962 0.00041 0.00000 0.00089 0.00089 2.11051 A5 2.13564 -0.00033 0.00000 -0.00073 -0.00073 2.13491 A6 2.03778 -0.00008 0.00000 -0.00017 -0.00017 2.03761 A7 2.01616 -0.00108 0.00000 -0.00235 -0.00235 2.01381 A8 2.12451 0.00034 0.00000 0.00074 0.00073 2.12525 A9 2.14152 0.00074 0.00000 0.00162 0.00161 2.14314 A10 2.13594 -0.00025 0.00000 -0.00055 -0.00055 2.13540 A11 2.11041 0.00044 0.00000 0.00097 0.00097 2.11137 A12 2.03673 -0.00019 0.00000 -0.00042 -0.00042 2.03631 A13 2.10239 0.00028 0.00000 0.00060 0.00060 2.10299 A14 2.04717 -0.00020 0.00000 -0.00044 -0.00044 2.04673 A15 2.13362 -0.00007 0.00000 -0.00016 -0.00016 2.13347 A16 2.01490 -0.00010 0.00000 -0.00021 -0.00021 2.01469 A17 2.14216 0.00046 0.00000 0.00100 0.00100 2.14316 A18 2.12504 -0.00036 0.00000 -0.00078 -0.00078 2.12426 A19 2.15712 0.00033 0.00000 0.00071 0.00071 2.15783 A20 2.15744 0.00021 0.00000 0.00046 0.00046 2.15790 A21 1.96850 -0.00054 0.00000 -0.00117 -0.00117 1.96733 A22 1.60908 -0.00041 0.00000 -0.00089 -0.00089 1.60819 A23 2.15376 0.00057 0.00000 0.00124 0.00124 2.15500 A24 2.15135 0.00064 0.00000 0.00140 0.00140 2.15275 A25 1.97804 -0.00122 0.00000 -0.00264 -0.00264 1.97540 A26 2.42461 -0.00001 0.00000 -0.00001 -0.00001 2.42460 A27 2.07380 0.00073 0.00000 0.00159 0.00159 2.07539 D1 0.02367 0.00012 0.00000 0.00026 0.00026 0.02393 D2 -3.13668 -0.00001 0.00000 -0.00002 -0.00002 -3.13670 D3 -3.12170 0.00015 0.00000 0.00032 0.00032 -3.12138 D4 0.00114 0.00002 0.00000 0.00004 0.00004 0.00118 D5 0.15986 -0.00005 0.00000 -0.00010 -0.00010 0.15976 D6 -2.97787 -0.00017 0.00000 -0.00036 -0.00036 -2.97823 D7 -2.97814 -0.00007 0.00000 -0.00016 -0.00016 -2.97830 D8 0.16732 -0.00019 0.00000 -0.00042 -0.00042 0.16690 D9 -0.36064 0.00033 0.00000 0.00071 0.00071 -0.35993 D10 2.73439 0.00035 0.00000 0.00077 0.00077 2.73515 D11 2.79869 0.00045 0.00000 0.00099 0.00099 2.79968 D12 -0.38947 0.00048 0.00000 0.00104 0.00104 -0.38842 D13 0.51096 -0.00061 0.00000 -0.00133 -0.00133 0.50963 D14 -2.58122 -0.00068 0.00000 -0.00148 -0.00148 -2.58270 D15 -2.58357 -0.00063 0.00000 -0.00136 -0.00136 -2.58493 D16 0.60743 -0.00069 0.00000 -0.00151 -0.00151 0.60593 D17 0.04169 0.00001 0.00000 0.00002 0.00002 0.04170 D18 -3.08982 0.00002 0.00000 0.00005 0.00005 -3.08978 D19 3.13334 -0.00001 0.00000 -0.00003 -0.00003 3.13331 D20 0.00183 0.00000 0.00000 0.00000 0.00000 0.00183 D21 -3.13801 -0.00014 0.00000 -0.00031 -0.00031 -3.13832 D22 -0.00048 -0.00002 0.00000 -0.00003 -0.00003 -0.00051 D23 0.01928 -0.00001 0.00000 -0.00003 -0.00003 0.01925 D24 -3.12637 0.00011 0.00000 0.00024 0.00024 -3.12613 D25 -0.35597 0.00016 0.00000 0.00035 0.00035 -0.35561 D26 2.73674 0.00025 0.00000 0.00055 0.00055 2.73730 D27 2.80047 0.00028 0.00000 0.00062 0.00062 2.80108 D28 -0.39001 0.00038 0.00000 0.00082 0.00082 -0.38919 D29 -0.01735 0.00011 0.00000 0.00023 0.00023 -0.01712 D30 -3.14114 0.00009 0.00000 0.00020 0.00020 -3.14094 D31 -3.10646 0.00002 0.00000 0.00005 0.00005 -3.10641 D32 0.05294 0.00001 0.00000 0.00002 0.00002 0.05295 D33 -2.79197 -0.00075 0.00000 -0.00163 -0.00163 -2.79360 D34 0.33354 -0.00073 0.00000 -0.00159 -0.00159 0.33195 D35 -1.95994 -0.00044 0.00000 -0.00096 -0.00096 -1.96091 D36 2.18943 0.00001 0.00000 0.00002 0.00002 2.18945 Item Value Threshold Converged? Maximum Force 0.022996 0.000450 NO RMS Force 0.002901 0.000300 NO Maximum Displacement 0.056443 0.001800 NO RMS Displacement 0.013503 0.001200 NO Predicted change in Energy=-1.878914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.462403 -1.036402 0.387681 2 6 0 -2.530637 -1.364424 1.305235 3 6 0 -1.292856 -0.571033 1.447239 4 6 0 -2.057326 0.719273 -0.562666 5 6 0 -3.253325 0.099135 -0.510783 6 1 0 -4.389855 -1.594736 0.277371 7 1 0 -2.653972 -2.205429 1.984775 8 1 0 -1.869369 1.568358 -1.217494 9 1 0 -4.097310 0.414007 -1.120929 10 6 0 -0.925135 0.256392 0.263652 11 6 0 0.349480 0.520730 -0.072337 12 1 0 1.201680 0.171040 0.491644 13 6 0 -0.582037 -0.560961 2.596795 14 1 0 -0.842642 -1.150197 3.463344 15 1 0 0.300356 0.045364 2.744310 16 1 0 0.631599 1.119332 -0.926987 17 16 0 4.135801 1.982053 -1.646947 18 8 0 3.105107 2.387363 -0.782098 19 8 0 4.593980 2.251035 -2.946813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348218 0.000000 3 C 2.458895 1.477070 0.000000 4 C 2.441269 2.838111 2.507792 0.000000 5 C 1.463008 2.441762 2.850686 1.348212 0.000000 6 H 1.088151 2.136877 3.465251 3.391311 2.186798 7 H 2.137965 1.088244 2.193816 3.924197 3.449354 8 H 3.449510 3.924621 3.465568 1.088610 2.138549 9 H 2.186938 3.391689 3.928200 2.136909 1.087996 10 C 2.850338 2.507903 1.490211 1.476116 2.458648 11 C 4.143275 3.707638 2.489643 2.464256 3.653790 12 H 4.818962 4.117010 2.772461 3.468897 4.566957 13 C 3.660975 2.471987 1.351608 3.714522 4.150728 14 H 4.041757 2.748209 2.145414 4.602079 4.813097 15 H 4.569713 3.474617 2.144916 4.116906 4.819457 16 H 4.810030 4.599086 3.492537 2.742826 4.038151 17 S 8.425169 8.022199 6.750004 6.412885 7.709438 18 O 7.498182 7.084806 5.750141 5.429676 6.763080 19 O 9.318337 9.050504 7.869346 7.229822 8.493828 6 7 8 9 10 6 H 0.000000 7 H 2.510272 0.000000 8 H 4.311918 5.011147 0.000000 9 H 2.464929 4.311620 2.511090 0.000000 10 C 3.928250 3.465790 2.192402 3.464766 0.000000 11 C 5.201806 4.548007 2.707804 4.569998 1.344398 12 H 5.867635 4.768972 3.782194 5.544251 2.140702 13 C 4.576887 2.715098 4.554121 5.208568 2.495864 14 H 4.788607 2.565267 5.509532 5.835679 3.496187 15 H 5.547414 3.790912 4.766876 5.866468 2.774892 16 H 5.833665 5.507029 2.557511 4.785152 2.141427 17 S 9.443687 8.765011 6.034703 8.397594 5.678148 18 O 8.553013 7.868692 5.060212 7.475543 4.677337 19 O 10.290511 9.834299 6.725435 9.069016 6.689269 11 12 13 14 15 11 C 0.000000 12 H 1.080094 0.000000 13 C 3.026886 2.854668 0.000000 14 H 4.088299 3.841343 1.079825 0.000000 15 H 2.856901 2.429544 1.080744 1.803558 0.000000 16 H 1.080899 1.799101 4.088195 5.157437 3.839473 17 S 4.353285 4.057389 6.836246 7.791724 6.143659 18 O 3.403169 3.187090 5.805563 6.791379 5.078104 19 O 5.410393 5.258999 8.088885 9.067268 7.462511 16 17 18 19 16 H 0.000000 17 S 3.679954 0.000000 18 O 2.783368 1.405194 0.000000 19 O 4.589217 1.404254 2.630840 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 -4.143547 0.784518 -0.406959 2 6 0 -3.781706 -0.506734 -0.546360 3 6 0 -2.475321 -0.986608 -0.051572 4 6 0 -1.958784 1.407699 0.486488 5 6 0 -3.234272 1.748412 0.213137 6 1 0 -5.107883 1.156782 -0.746885 7 1 0 -4.432916 -1.247012 -1.006999 8 1 0 -1.257580 2.099551 0.949873 9 1 0 -3.633253 2.734538 0.441402 10 6 0 -1.441034 0.067673 0.147100 11 6 0 -0.127271 -0.159374 -0.025760 12 1 0 0.282362 -1.118984 -0.304961 13 6 0 -2.262652 -2.286824 0.250182 14 1 0 -3.006439 -3.058341 0.117654 15 1 0 -1.332809 -2.657749 0.657385 16 1 0 0.634298 0.594628 0.115085 17 16 0 4.223965 -0.167728 -0.159072 18 8 0 3.178260 -0.328444 0.765721 19 8 0 5.174029 0.799402 -0.525088 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3028677 0.2568156 0.2370794 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 299.7988251467 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000952 -0.000031 0.000160 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120573800700E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001585609 -0.000106231 0.000403699 2 6 0.000990591 0.001677824 -0.000346500 3 6 0.006086226 0.000669085 0.009665064 4 6 -0.000355523 -0.001318585 0.000701230 5 6 0.001301982 0.000536505 0.000709172 6 1 0.000048262 0.000169927 0.000199910 7 1 -0.000159202 0.000532235 0.000239126 8 1 0.000105371 -0.000429066 -0.000228660 9 1 0.000209017 -0.000152365 -0.000113598 10 6 0.003810770 -0.000516867 0.000087809 11 6 -0.005146728 0.000044237 0.002204044 12 1 -0.000537974 -0.000081955 0.000103219 13 6 -0.006497935 -0.000905781 -0.012015967 14 1 -0.000231031 0.000342785 -0.001105944 15 1 -0.000895457 -0.000371758 -0.000708677 16 1 -0.000313924 0.000167577 0.000492085 17 16 0.000198937 0.000238876 0.000113831 18 8 -0.000199008 -0.000500352 -0.000403558 19 8 0.000000017 0.000003909 0.000003716 ------------------------------------------------------------------- Cartesian Forces: Max 0.012015967 RMS 0.002584576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015779749 RMS 0.002011443 Search for a local minimum. Step number 88 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 88 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 1 ITU= -1 -1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01310096 RMS(Int)= 0.00001091 Iteration 2 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54776 -0.00188 0.00000 -0.00596 -0.00596 2.54181 R2 2.76469 -0.00077 0.00000 -0.00243 -0.00243 2.76226 R3 2.05631 -0.00015 0.00000 -0.00047 -0.00047 2.05584 R4 2.79126 -0.00294 0.00000 -0.00930 -0.00930 2.78196 R5 2.05648 -0.00024 0.00000 -0.00077 -0.00077 2.05571 R6 2.81609 -0.00352 0.00000 -0.01116 -0.01115 2.80494 R7 2.55417 -0.01578 0.00000 -0.05000 -0.05000 2.50417 R8 2.54775 -0.00192 0.00000 -0.00608 -0.00608 2.54167 R9 2.05718 -0.00018 0.00000 -0.00057 -0.00057 2.05661 R10 2.78945 -0.00166 0.00000 -0.00527 -0.00527 2.78418 R11 2.05601 -0.00014 0.00000 -0.00045 -0.00045 2.05556 R12 2.54054 -0.00634 0.00000 -0.02009 -0.02009 2.52045 R13 2.04108 -0.00041 0.00000 -0.00130 -0.00130 2.03978 R14 2.04260 -0.00038 0.00000 -0.00120 -0.00120 2.04141 R15 6.02273 -0.00006 0.00000 -0.00021 -0.00021 6.02252 R16 2.04057 -0.00102 0.00000 -0.00323 -0.00323 2.03734 R17 2.04231 -0.00104 0.00000 -0.00328 -0.00328 2.03903 R18 2.65543 0.00000 0.00000 0.00001 0.00001 2.65544 R19 2.65366 0.00000 0.00000 -0.00001 -0.00001 2.65365 A1 2.10369 -0.00012 0.00000 -0.00038 -0.00038 2.10331 A2 2.13317 0.00000 0.00000 0.00000 0.00000 2.13317 A3 2.04632 0.00012 0.00000 0.00038 0.00038 2.04670 A4 2.11051 -0.00021 0.00000 -0.00066 -0.00066 2.10985 A5 2.13491 0.00018 0.00000 0.00057 0.00057 2.13548 A6 2.03761 0.00003 0.00000 0.00010 0.00010 2.03771 A7 2.01381 0.00085 0.00000 0.00271 0.00271 2.01652 A8 2.12525 -0.00032 0.00000 -0.00103 -0.00103 2.12422 A9 2.14314 -0.00053 0.00000 -0.00167 -0.00167 2.14147 A10 2.13540 0.00013 0.00000 0.00040 0.00040 2.13580 A11 2.11137 -0.00023 0.00000 -0.00074 -0.00074 2.11063 A12 2.03631 0.00011 0.00000 0.00034 0.00034 2.03666 A13 2.10299 -0.00018 0.00000 -0.00056 -0.00056 2.10243 A14 2.04673 0.00014 0.00000 0.00045 0.00045 2.04718 A15 2.13347 0.00003 0.00000 0.00011 0.00011 2.13357 A16 2.01469 0.00020 0.00000 0.00062 0.00062 2.01531 A17 2.14316 -0.00033 0.00000 -0.00105 -0.00106 2.14210 A18 2.12426 0.00014 0.00000 0.00044 0.00044 2.12470 A19 2.15783 -0.00017 0.00000 -0.00055 -0.00055 2.15728 A20 2.15790 -0.00012 0.00000 -0.00039 -0.00039 2.15750 A21 1.96733 0.00030 0.00000 0.00095 0.00095 1.96828 A22 1.60819 -0.00043 0.00000 -0.00135 -0.00135 1.60685 A23 2.15500 -0.00040 0.00000 -0.00126 -0.00126 2.15374 A24 2.15275 -0.00042 0.00000 -0.00133 -0.00133 2.15142 A25 1.97540 0.00082 0.00000 0.00259 0.00259 1.97799 A26 2.42460 -0.00001 0.00000 -0.00002 -0.00002 2.42458 A27 2.07539 0.00073 0.00000 0.00233 0.00233 2.07772 D1 0.02393 -0.00013 0.00000 -0.00042 -0.00042 0.02351 D2 -3.13670 -0.00007 0.00000 -0.00023 -0.00023 -3.13693 D3 -3.12138 -0.00011 0.00000 -0.00035 -0.00035 -3.12173 D4 0.00118 -0.00005 0.00000 -0.00016 -0.00016 0.00102 D5 0.15976 -0.00029 0.00000 -0.00092 -0.00092 0.15884 D6 -2.97823 -0.00023 0.00000 -0.00072 -0.00072 -2.97895 D7 -2.97830 -0.00031 0.00000 -0.00098 -0.00098 -2.97928 D8 0.16690 -0.00025 0.00000 -0.00079 -0.00079 0.16611 D9 -0.35993 0.00046 0.00000 0.00145 0.00145 -0.35848 D10 2.73515 0.00054 0.00000 0.00172 0.00172 2.73688 D11 2.79968 0.00040 0.00000 0.00126 0.00126 2.80094 D12 -0.38842 0.00048 0.00000 0.00153 0.00153 -0.38689 D13 0.50963 -0.00052 0.00000 -0.00166 -0.00166 0.50797 D14 -2.58270 -0.00058 0.00000 -0.00183 -0.00183 -2.58453 D15 -2.58493 -0.00062 0.00000 -0.00196 -0.00196 -2.58689 D16 0.60593 -0.00067 0.00000 -0.00213 -0.00213 0.60380 D17 0.04170 -0.00008 0.00000 -0.00024 -0.00024 0.04146 D18 -3.08978 -0.00007 0.00000 -0.00023 -0.00023 -3.09000 D19 3.13331 0.00005 0.00000 0.00017 0.00017 3.13348 D20 0.00183 0.00006 0.00000 0.00018 0.00018 0.00202 D21 -3.13832 0.00008 0.00000 0.00024 0.00024 -3.13808 D22 -0.00051 0.00001 0.00000 0.00003 0.00003 -0.00048 D23 0.01925 0.00001 0.00000 0.00005 0.00005 0.01930 D24 -3.12613 -0.00005 0.00000 -0.00016 -0.00016 -3.12629 D25 -0.35561 0.00051 0.00000 0.00162 0.00162 -0.35399 D26 2.73730 0.00055 0.00000 0.00174 0.00174 2.73904 D27 2.80108 0.00045 0.00000 0.00144 0.00144 2.80252 D28 -0.38919 0.00049 0.00000 0.00156 0.00156 -0.38763 D29 -0.01712 0.00005 0.00000 0.00016 0.00016 -0.01696 D30 -3.14094 0.00005 0.00000 0.00017 0.00017 -3.14077 D31 -3.10641 -0.00001 0.00000 -0.00002 -0.00002 -3.10643 D32 0.05295 0.00000 0.00000 -0.00001 -0.00001 0.05294 D33 -2.79360 -0.00074 0.00000 -0.00235 -0.00235 -2.79596 D34 0.33195 -0.00075 0.00000 -0.00237 -0.00237 0.32958 D35 -1.96091 -0.00045 0.00000 -0.00142 -0.00142 -1.96233 D36 2.18945 0.00001 0.00000 0.00002 0.00002 2.18947 Item Value Threshold Converged? Maximum Force 0.015780 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.054989 0.001800 NO RMS Displacement 0.013097 0.001200 NO Predicted change in Energy=-2.005244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.453463 -1.034358 0.393540 2 6 0 -2.522503 -1.360016 1.308123 3 6 0 -1.288858 -0.568535 1.445598 4 6 0 -2.052517 0.717649 -0.558697 5 6 0 -3.245587 0.098935 -0.505942 6 1 0 -4.380776 -1.592879 0.285487 7 1 0 -2.644196 -2.199429 1.989269 8 1 0 -1.864446 1.565801 -1.214202 9 1 0 -4.089626 0.412862 -1.116076 10 6 0 -0.922916 0.256041 0.266898 11 6 0 0.341946 0.518757 -0.064821 12 1 0 1.192652 0.169141 0.500143 13 6 0 -0.589653 -0.558378 2.571222 14 1 0 -0.849170 -1.146949 3.436421 15 1 0 0.291491 0.047516 2.715211 16 1 0 0.624350 1.117367 -0.918570 17 16 0 4.129279 1.978285 -1.640667 18 8 0 3.096622 2.382511 -0.777645 19 8 0 4.588508 2.246577 -2.940300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345066 0.000000 3 C 2.451394 1.472149 0.000000 4 C 2.436992 2.832418 2.500928 0.000000 5 C 1.461723 2.437667 2.843029 1.344993 0.000000 6 H 1.087902 2.133820 3.457614 3.387030 2.185692 7 H 2.135101 1.087835 2.189141 3.918107 3.445320 8 H 3.445379 3.918618 3.458501 1.088310 2.135621 9 H 2.185884 3.387582 3.920410 2.133865 1.087757 10 C 2.843385 2.500893 1.484308 1.473326 2.452910 11 C 4.126426 3.690505 2.474488 2.452942 3.638850 12 H 4.800642 4.097991 2.756074 3.457329 4.551385 13 C 3.629086 2.444167 1.325149 3.683016 4.117643 14 H 4.006762 2.715713 2.119261 4.570092 4.778836 15 H 4.537101 3.446680 2.118711 4.081902 4.784286 16 H 4.793757 4.582387 3.477343 2.730366 4.022919 17 S 8.409043 8.005362 6.735542 6.401130 7.694687 18 O 7.479992 7.066222 5.734449 5.416026 6.746270 19 O 9.303350 9.034549 7.855213 7.218924 8.480066 6 7 8 9 10 6 H 0.000000 7 H 2.507287 0.000000 8 H 4.307928 5.004717 0.000000 9 H 2.464172 4.307726 2.508051 0.000000 10 C 3.921179 3.458135 2.189888 3.459084 0.000000 11 C 5.185154 4.530438 2.699174 4.555785 1.333766 12 H 5.849265 4.748582 3.772994 5.529379 2.130160 13 C 4.546140 2.693114 4.524010 5.175837 2.466627 14 H 4.753891 2.534577 5.478877 5.801620 3.466943 15 H 5.515844 3.767494 4.732182 5.831503 2.740894 16 H 5.817772 5.489996 2.546094 4.770419 2.131021 17 S 9.427848 8.746983 6.023019 8.383087 5.668298 18 O 8.534955 7.849012 5.046760 7.458968 4.665793 19 O 10.275952 9.817313 6.714424 9.055402 6.680131 11 12 13 14 15 11 C 0.000000 12 H 1.079406 0.000000 13 C 2.996134 2.827590 0.000000 14 H 4.056110 3.810887 1.078116 0.000000 15 H 2.820141 2.394454 1.079007 1.802220 0.000000 16 H 1.080265 1.798568 4.057163 5.124874 3.802597 17 S 4.354010 4.059538 6.814909 7.767166 6.118020 18 O 3.401461 3.186981 5.783802 6.766440 5.051832 19 O 5.411749 5.261580 8.065854 9.041401 7.435391 16 17 18 19 16 H 0.000000 17 S 3.680643 0.000000 18 O 2.780752 1.405200 0.000000 19 O 4.590976 1.404249 2.630833 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 -4.135338 0.775730 -0.406800 2 6 0 -3.771983 -0.512196 -0.542525 3 6 0 -2.468200 -0.985566 -0.049277 4 6 0 -1.955022 1.403684 0.482486 5 6 0 -3.227827 1.741868 0.209345 6 1 0 -5.100471 1.145080 -0.746843 7 1 0 -4.421557 -1.255220 -1.000077 8 1 0 -1.254015 2.096879 0.943452 9 1 0 -3.627444 2.728114 0.434824 10 6 0 -1.438457 0.065246 0.147174 11 6 0 -0.135133 -0.161441 -0.022795 12 1 0 0.273133 -1.121636 -0.299314 13 6 0 -2.256841 -2.259464 0.248266 14 1 0 -2.998786 -3.030583 0.117012 15 1 0 -1.326942 -2.625926 0.654774 16 1 0 0.626184 0.592113 0.116939 17 16 0 4.216770 -0.168947 -0.158046 18 8 0 3.169581 -0.325930 0.765717 19 8 0 5.167217 0.796826 -0.526626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3309667 0.2578091 0.2381872 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 300.4957425698 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000975 0.000033 -0.000020 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118586518897E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001824246 -0.000528143 -0.001386466 2 6 -0.001544681 -0.002133807 0.000506563 3 6 -0.009588229 -0.000375598 -0.014104611 4 6 0.000503503 0.001502147 -0.001132469 5 6 -0.002273487 -0.000114541 -0.000233351 6 1 -0.000315383 0.000072198 0.000079506 7 1 -0.000379852 -0.000016429 0.000508709 8 1 0.000144290 -0.000060334 -0.000503538 9 1 -0.000130025 -0.000140616 -0.000272671 10 6 -0.006102448 -0.000649671 -0.000924747 11 6 0.007693134 0.002870681 -0.001595620 12 1 0.000672720 -0.000143232 0.000169940 13 6 0.010996838 -0.000724396 0.016623215 14 1 0.000334033 -0.000479681 0.001624387 15 1 0.001303504 0.000529208 0.001057233 16 1 0.000513145 0.000649302 -0.000131083 17 16 0.000193488 0.000236733 0.000118631 18 8 -0.000198025 -0.000498878 -0.000402720 19 8 0.000001719 0.000005057 -0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.016623215 RMS 0.003810848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.023059405 RMS 0.002932888 Search for a local minimum. Step number 89 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 89 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 1 ITU= 1 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01366971 RMS(Int)= 0.00001072 Iteration 2 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54181 0.00276 0.00000 0.00599 0.00599 2.54779 R2 2.76226 0.00108 0.00000 0.00235 0.00234 2.76460 R3 2.05584 0.00022 0.00000 0.00049 0.00049 2.05632 R4 2.78196 0.00427 0.00000 0.00926 0.00926 2.79122 R5 2.05571 0.00037 0.00000 0.00081 0.00081 2.05652 R6 2.80494 0.00516 0.00000 0.01119 0.01119 2.81613 R7 2.50417 0.02306 0.00000 0.05000 0.05000 2.55417 R8 2.54167 0.00282 0.00000 0.00611 0.00611 2.54778 R9 2.05661 0.00028 0.00000 0.00061 0.00061 2.05722 R10 2.78418 0.00244 0.00000 0.00529 0.00529 2.78948 R11 2.05556 0.00021 0.00000 0.00046 0.00046 2.05602 R12 2.52045 0.00949 0.00000 0.02058 0.02058 2.54103 R13 2.03978 0.00060 0.00000 0.00130 0.00130 2.04108 R14 2.04141 0.00060 0.00000 0.00130 0.00130 2.04270 R15 6.02252 -0.00007 0.00000 -0.00014 -0.00014 6.02238 R16 2.03734 0.00149 0.00000 0.00322 0.00322 2.04056 R17 2.03903 0.00150 0.00000 0.00326 0.00326 2.04229 R18 2.65544 0.00000 0.00000 0.00000 0.00000 2.65545 R19 2.65365 0.00000 0.00000 0.00001 0.00001 2.65365 A1 2.10331 0.00020 0.00000 0.00044 0.00044 2.10374 A2 2.13317 -0.00003 0.00000 -0.00006 -0.00005 2.13312 A3 2.04670 -0.00018 0.00000 -0.00038 -0.00038 2.04632 A4 2.10985 0.00042 0.00000 0.00091 0.00091 2.11076 A5 2.13548 -0.00034 0.00000 -0.00073 -0.00073 2.13475 A6 2.03771 -0.00008 0.00000 -0.00018 -0.00018 2.03753 A7 2.01652 -0.00108 0.00000 -0.00234 -0.00234 2.01418 A8 2.12422 0.00033 0.00000 0.00071 0.00071 2.12493 A9 2.14147 0.00075 0.00000 0.00163 0.00163 2.14310 A10 2.13580 -0.00026 0.00000 -0.00056 -0.00056 2.13524 A11 2.11063 0.00045 0.00000 0.00098 0.00098 2.11161 A12 2.03666 -0.00019 0.00000 -0.00042 -0.00042 2.03623 A13 2.10243 0.00028 0.00000 0.00060 0.00060 2.10303 A14 2.04718 -0.00021 0.00000 -0.00045 -0.00045 2.04673 A15 2.13357 -0.00007 0.00000 -0.00016 -0.00016 2.13342 A16 2.01531 -0.00013 0.00000 -0.00028 -0.00028 2.01503 A17 2.14210 0.00048 0.00000 0.00103 0.00103 2.14313 A18 2.12470 -0.00035 0.00000 -0.00075 -0.00075 2.12395 A19 2.15728 0.00034 0.00000 0.00074 0.00074 2.15802 A20 2.15750 0.00022 0.00000 0.00048 0.00048 2.15799 A21 1.96828 -0.00057 0.00000 -0.00123 -0.00123 1.96706 A22 1.60685 -0.00044 0.00000 -0.00095 -0.00095 1.60590 A23 2.15374 0.00057 0.00000 0.00124 0.00124 2.15498 A24 2.15142 0.00065 0.00000 0.00140 0.00140 2.15282 A25 1.97799 -0.00122 0.00000 -0.00265 -0.00265 1.97534 A26 2.42458 -0.00001 0.00000 -0.00001 -0.00001 2.42457 A27 2.07772 0.00073 0.00000 0.00158 0.00158 2.07930 D1 0.02351 0.00012 0.00000 0.00026 0.00026 0.02377 D2 -3.13693 -0.00001 0.00000 -0.00003 -0.00003 -3.13696 D3 -3.12173 0.00015 0.00000 0.00032 0.00032 -3.12141 D4 0.00102 0.00002 0.00000 0.00004 0.00004 0.00106 D5 0.15884 -0.00004 0.00000 -0.00009 -0.00009 0.15875 D6 -2.97895 -0.00016 0.00000 -0.00035 -0.00035 -2.97930 D7 -2.97928 -0.00007 0.00000 -0.00015 -0.00015 -2.97943 D8 0.16611 -0.00019 0.00000 -0.00041 -0.00041 0.16570 D9 -0.35848 0.00031 0.00000 0.00068 0.00068 -0.35780 D10 2.73688 0.00034 0.00000 0.00074 0.00074 2.73762 D11 2.80094 0.00044 0.00000 0.00096 0.00096 2.80190 D12 -0.38689 0.00047 0.00000 0.00102 0.00102 -0.38587 D13 0.50797 -0.00060 0.00000 -0.00131 -0.00131 0.50666 D14 -2.58453 -0.00067 0.00000 -0.00145 -0.00145 -2.58598 D15 -2.58689 -0.00062 0.00000 -0.00134 -0.00134 -2.58823 D16 0.60380 -0.00068 0.00000 -0.00148 -0.00148 0.60232 D17 0.04146 0.00001 0.00000 0.00002 0.00002 0.04148 D18 -3.09000 0.00002 0.00000 0.00005 0.00005 -3.08996 D19 3.13348 -0.00001 0.00000 -0.00003 -0.00003 3.13346 D20 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D21 -3.13808 -0.00014 0.00000 -0.00030 -0.00030 -3.13839 D22 -0.00048 -0.00001 0.00000 -0.00003 -0.00003 -0.00051 D23 0.01930 -0.00001 0.00000 -0.00002 -0.00002 0.01927 D24 -3.12629 0.00011 0.00000 0.00025 0.00025 -3.12604 D25 -0.35399 0.00016 0.00000 0.00034 0.00034 -0.35365 D26 2.73904 0.00025 0.00000 0.00053 0.00054 2.73957 D27 2.80252 0.00028 0.00000 0.00061 0.00061 2.80313 D28 -0.38763 0.00037 0.00000 0.00080 0.00080 -0.38683 D29 -0.01696 0.00010 0.00000 0.00022 0.00022 -0.01674 D30 -3.14077 0.00008 0.00000 0.00018 0.00018 -3.14059 D31 -3.10643 0.00002 0.00000 0.00005 0.00005 -3.10638 D32 0.05294 0.00001 0.00000 0.00002 0.00002 0.05296 D33 -2.79596 -0.00075 0.00000 -0.00163 -0.00163 -2.79759 D34 0.32958 -0.00073 0.00000 -0.00159 -0.00159 0.32799 D35 -1.96233 -0.00044 0.00000 -0.00096 -0.00096 -1.96329 D36 2.18947 0.00001 0.00000 0.00002 0.00002 2.18949 Item Value Threshold Converged? Maximum Force 0.023059 0.000450 NO RMS Force 0.002933 0.000300 NO Maximum Displacement 0.056880 0.001800 NO RMS Displacement 0.013676 0.001200 NO Predicted change in Energy=-1.853273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.463013 -1.035417 0.387368 2 6 0 -2.532265 -1.363393 1.305996 3 6 0 -1.293476 -0.571623 1.448027 4 6 0 -2.055678 0.718217 -0.563409 5 6 0 -3.252059 0.098718 -0.512353 6 1 0 -4.391080 -1.592774 0.277218 7 1 0 -2.657327 -2.203325 1.986578 8 1 0 -1.866522 1.566258 -1.219282 9 1 0 -4.094981 0.413131 -1.124215 10 6 0 -0.924671 0.256195 0.265029 11 6 0 0.350464 0.522120 -0.068754 12 1 0 1.202212 0.173313 0.496452 13 6 0 -0.582344 -0.563635 2.597405 14 1 0 -0.843624 -1.153252 3.463486 15 1 0 0.300968 0.041231 2.745311 16 1 0 0.633483 1.121295 -0.922771 17 16 0 4.135499 1.984439 -1.650009 18 8 0 3.102140 2.386798 -0.786950 19 8 0 4.593412 2.252601 -2.950135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348235 0.000000 3 C 2.459063 1.477048 0.000000 4 C 2.441270 2.838118 2.508090 0.000000 5 C 1.462963 2.441775 2.851051 1.348226 0.000000 6 H 1.088159 2.136865 3.465356 3.391377 2.186764 7 H 2.137899 1.088263 2.193758 3.924261 3.449314 8 H 3.449466 3.924678 3.466043 1.088633 2.138489 9 H 2.186905 3.391761 3.928689 2.136899 1.088001 10 C 2.850685 2.508194 1.490229 1.476127 2.458832 11 C 4.144463 3.708805 2.489868 2.464276 3.654343 12 H 4.820503 4.118634 2.772883 3.469015 4.567688 13 C 3.661297 2.471749 1.351608 3.715454 4.151708 14 H 4.041978 2.747805 2.145399 4.602972 4.814072 15 H 4.570188 3.474451 2.144945 4.118217 4.820755 16 H 4.811356 4.600331 3.492825 2.742845 4.038755 17 S 8.426613 8.025274 6.753151 6.412073 7.708840 18 O 7.496120 7.084553 5.750550 5.425608 6.759184 19 O 9.319655 9.053472 7.872453 7.229190 8.493139 6 7 8 9 10 6 H 0.000000 7 H 2.510097 0.000000 8 H 4.311889 5.011254 0.000000 9 H 2.464821 4.311580 2.510930 0.000000 10 C 3.928719 3.466275 2.192379 3.464894 0.000000 11 C 5.203338 4.549643 2.707206 4.570324 1.344655 12 H 5.869586 4.771260 3.781688 5.544756 2.141041 13 C 4.576993 2.714267 4.555508 5.209908 2.495854 14 H 4.788521 2.563870 5.510932 5.837112 3.496175 15 H 5.547682 3.790147 4.768827 5.868211 2.774923 16 H 5.835442 5.508796 2.556548 4.785441 2.141754 17 S 9.445274 8.769527 6.031970 8.395610 5.679746 18 O 8.550895 7.869762 5.054483 7.470452 4.675611 19 O 10.291930 9.838680 6.722921 9.066742 6.691200 11 12 13 14 15 11 C 0.000000 12 H 1.080092 0.000000 13 C 3.026120 2.853373 0.000000 14 H 4.087719 3.840379 1.079820 0.000000 15 H 2.855288 2.426325 1.080731 1.803512 0.000000 16 H 1.080951 1.798976 4.087648 5.157001 3.838220 17 S 4.354908 4.060991 6.840413 7.796448 6.148050 18 O 3.400669 3.186905 5.808127 6.794646 5.081842 19 O 5.412903 5.263330 8.092888 9.071700 7.466816 16 17 18 19 16 H 0.000000 17 S 3.679403 0.000000 18 O 2.777447 1.405202 0.000000 19 O 4.590326 1.404252 2.630831 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 -4.143350 0.787006 -0.405963 2 6 0 -3.783598 -0.504923 -0.544653 3 6 0 -2.477235 -0.986537 -0.051568 4 6 0 -1.956783 1.407596 0.484876 5 6 0 -3.231867 1.750178 0.211904 6 1 0 -5.107688 1.160287 -0.744788 7 1 0 -4.436778 -1.244612 -1.003494 8 1 0 -1.254084 2.099078 0.946600 9 1 0 -3.628838 2.737426 0.438840 10 6 0 -1.441379 0.066180 0.147366 11 6 0 -0.127522 -0.163434 -0.023382 12 1 0 0.280969 -1.123928 -0.301201 13 6 0 -2.265828 -2.287412 0.248221 14 1 0 -3.010680 -3.057841 0.115377 15 1 0 -1.336085 -2.660061 0.654040 16 1 0 0.635306 0.589274 0.117965 17 16 0 4.225293 -0.168137 -0.158309 18 8 0 3.176785 -0.326161 0.763781 19 8 0 5.175536 0.798491 -0.525180 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3030933 0.2567495 0.2369925 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 299.7919641348 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000954 -0.000031 0.000164 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120830044360E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001596660 -0.000102039 0.000419527 2 6 0.000980705 0.001681079 -0.000363459 3 6 0.006084384 0.000665882 0.009592622 4 6 -0.000327660 -0.001330522 0.000721592 5 6 0.001320999 0.000534299 0.000711727 6 1 0.000051375 0.000168701 0.000197975 7 1 -0.000153760 0.000527481 0.000229973 8 1 0.000105146 -0.000428580 -0.000220099 9 1 0.000209640 -0.000150044 -0.000109086 10 6 0.004047861 -0.000458821 0.000026793 11 6 -0.005404814 -0.000019497 0.002249825 12 1 -0.000563094 -0.000087181 0.000108068 13 6 -0.006485241 -0.000870631 -0.011973238 14 1 -0.000229833 0.000342356 -0.001101950 15 1 -0.000893410 -0.000367978 -0.000707204 16 1 -0.000331768 0.000156397 0.000503890 17 16 0.000198256 0.000238768 0.000113852 18 8 -0.000205429 -0.000503726 -0.000404764 19 8 -0.000000017 0.000004055 0.000003957 ------------------------------------------------------------------- Cartesian Forces: Max 0.011973238 RMS 0.002592081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015728662 RMS 0.002021290 Search for a local minimum. Step number 90 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 90 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 1 ITU= 1 1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01326772 RMS(Int)= 0.00001090 Iteration 2 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54779 -0.00190 0.00000 -0.00605 -0.00605 2.54174 R2 2.76460 -0.00078 0.00000 -0.00246 -0.00247 2.76213 R3 2.05632 -0.00015 0.00000 -0.00048 -0.00048 2.05584 R4 2.79122 -0.00294 0.00000 -0.00934 -0.00934 2.78187 R5 2.05652 -0.00025 0.00000 -0.00078 -0.00078 2.05574 R6 2.81613 -0.00357 0.00000 -0.01134 -0.01134 2.80479 R7 2.55417 -0.01573 0.00000 -0.05000 -0.05000 2.50417 R8 2.54778 -0.00194 0.00000 -0.00617 -0.00617 2.54161 R9 2.05722 -0.00018 0.00000 -0.00058 -0.00058 2.05664 R10 2.78948 -0.00172 0.00000 -0.00546 -0.00546 2.78401 R11 2.05602 -0.00014 0.00000 -0.00046 -0.00046 2.05557 R12 2.54103 -0.00666 0.00000 -0.02118 -0.02118 2.51985 R13 2.04108 -0.00043 0.00000 -0.00137 -0.00137 2.03971 R14 2.04270 -0.00040 0.00000 -0.00127 -0.00127 2.04143 R15 6.02238 -0.00007 0.00000 -0.00022 -0.00022 6.02216 R16 2.04056 -0.00102 0.00000 -0.00323 -0.00323 2.03734 R17 2.04229 -0.00103 0.00000 -0.00328 -0.00328 2.03900 R18 2.65545 0.00000 0.00000 0.00001 0.00001 2.65546 R19 2.65365 0.00000 0.00000 -0.00001 -0.00001 2.65364 A1 2.10374 -0.00012 0.00000 -0.00039 -0.00039 2.10335 A2 2.13312 0.00000 0.00000 0.00000 0.00000 2.13312 A3 2.04632 0.00012 0.00000 0.00039 0.00039 2.04671 A4 2.11076 -0.00021 0.00000 -0.00068 -0.00068 2.11008 A5 2.13475 0.00018 0.00000 0.00058 0.00058 2.13532 A6 2.03753 0.00003 0.00000 0.00011 0.00011 2.03764 A7 2.01418 0.00085 0.00000 0.00269 0.00270 2.01688 A8 2.12493 -0.00031 0.00000 -0.00100 -0.00100 2.12393 A9 2.14310 -0.00053 0.00000 -0.00168 -0.00168 2.14142 A10 2.13524 0.00013 0.00000 0.00042 0.00042 2.13565 A11 2.11161 -0.00024 0.00000 -0.00076 -0.00076 2.11085 A12 2.03623 0.00011 0.00000 0.00034 0.00035 2.03658 A13 2.10303 -0.00018 0.00000 -0.00056 -0.00057 2.10246 A14 2.04673 0.00014 0.00000 0.00046 0.00046 2.04719 A15 2.13342 0.00003 0.00000 0.00011 0.00011 2.13353 A16 2.01503 0.00021 0.00000 0.00068 0.00068 2.01571 A17 2.14313 -0.00034 0.00000 -0.00109 -0.00109 2.14204 A18 2.12395 0.00013 0.00000 0.00042 0.00042 2.12437 A19 2.15802 -0.00018 0.00000 -0.00058 -0.00058 2.15744 A20 2.15799 -0.00013 0.00000 -0.00042 -0.00042 2.15757 A21 1.96706 0.00032 0.00000 0.00100 0.00100 1.96806 A22 1.60590 -0.00046 0.00000 -0.00145 -0.00145 1.60444 A23 2.15498 -0.00040 0.00000 -0.00126 -0.00126 2.15372 A24 2.15282 -0.00042 0.00000 -0.00133 -0.00133 2.15149 A25 1.97534 0.00082 0.00000 0.00260 0.00260 1.97794 A26 2.42457 -0.00001 0.00000 -0.00002 -0.00002 2.42455 A27 2.07930 0.00073 0.00000 0.00233 0.00233 2.08163 D1 0.02377 -0.00013 0.00000 -0.00042 -0.00041 0.02335 D2 -3.13696 -0.00007 0.00000 -0.00021 -0.00021 -3.13717 D3 -3.12141 -0.00011 0.00000 -0.00035 -0.00035 -3.12176 D4 0.00106 -0.00005 0.00000 -0.00015 -0.00015 0.00090 D5 0.15875 -0.00029 0.00000 -0.00091 -0.00091 0.15784 D6 -2.97930 -0.00023 0.00000 -0.00072 -0.00072 -2.98002 D7 -2.97943 -0.00031 0.00000 -0.00097 -0.00097 -2.98040 D8 0.16570 -0.00025 0.00000 -0.00078 -0.00078 0.16492 D9 -0.35780 0.00045 0.00000 0.00144 0.00144 -0.35636 D10 2.73762 0.00054 0.00000 0.00171 0.00171 2.73933 D11 2.80190 0.00039 0.00000 0.00125 0.00125 2.80314 D12 -0.38587 0.00048 0.00000 0.00152 0.00152 -0.38435 D13 0.50666 -0.00051 0.00000 -0.00164 -0.00164 0.50502 D14 -2.58598 -0.00057 0.00000 -0.00181 -0.00181 -2.58779 D15 -2.58823 -0.00061 0.00000 -0.00193 -0.00193 -2.59016 D16 0.60232 -0.00066 0.00000 -0.00210 -0.00210 0.60021 D17 0.04148 -0.00008 0.00000 -0.00024 -0.00024 0.04124 D18 -3.08996 -0.00007 0.00000 -0.00023 -0.00023 -3.09018 D19 3.13346 0.00005 0.00000 0.00017 0.00017 3.13363 D20 0.00202 0.00006 0.00000 0.00018 0.00018 0.00220 D21 -3.13839 0.00007 0.00000 0.00023 0.00023 -3.13816 D22 -0.00051 0.00001 0.00000 0.00003 0.00003 -0.00048 D23 0.01927 0.00001 0.00000 0.00003 0.00003 0.01931 D24 -3.12604 -0.00005 0.00000 -0.00017 -0.00017 -3.12621 D25 -0.35365 0.00051 0.00000 0.00161 0.00161 -0.35205 D26 2.73957 0.00054 0.00000 0.00173 0.00173 2.74130 D27 2.80313 0.00045 0.00000 0.00142 0.00142 2.80455 D28 -0.38683 0.00048 0.00000 0.00154 0.00154 -0.38529 D29 -0.01674 0.00005 0.00000 0.00015 0.00015 -0.01659 D30 -3.14059 0.00005 0.00000 0.00016 0.00016 -3.14042 D31 -3.10638 -0.00001 0.00000 -0.00003 -0.00003 -3.10641 D32 0.05296 -0.00001 0.00000 -0.00002 -0.00002 0.05294 D33 -2.79759 -0.00075 0.00000 -0.00237 -0.00237 -2.79996 D34 0.32799 -0.00075 0.00000 -0.00239 -0.00239 0.32559 D35 -1.96329 -0.00045 0.00000 -0.00143 -0.00143 -1.96472 D36 2.18949 0.00001 0.00000 0.00002 0.00002 2.18951 Item Value Threshold Converged? Maximum Force 0.015729 0.000450 NO RMS Force 0.002021 0.000300 NO Maximum Displacement 0.055114 0.001800 NO RMS Displacement 0.013264 0.001200 NO Predicted change in Energy=-1.987241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.453817 -1.033290 0.393114 2 6 0 -2.523941 -1.358918 1.308760 3 6 0 -1.289319 -0.569057 1.446307 4 6 0 -2.050585 0.716637 -0.559430 5 6 0 -3.244013 0.098607 -0.507574 6 1 0 -4.381742 -1.590823 0.285167 7 1 0 -2.647374 -2.197274 1.990920 8 1 0 -1.861250 1.563748 -1.215941 9 1 0 -4.086951 0.412105 -1.119450 10 6 0 -0.922307 0.255862 0.268280 11 6 0 0.342543 0.520008 -0.061062 12 1 0 1.192717 0.171250 0.505158 13 6 0 -0.589820 -0.560926 2.571764 14 1 0 -0.850010 -1.149878 3.436498 15 1 0 0.292230 0.043530 2.716146 16 1 0 0.625855 1.119167 -0.914144 17 16 0 4.128433 1.980482 -1.643615 18 8 0 3.093122 2.381752 -0.782380 19 8 0 4.587366 2.247916 -2.943526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345032 0.000000 3 C 2.451485 1.472104 0.000000 4 C 2.436933 2.832336 2.501102 0.000000 5 C 1.461658 2.437611 2.843282 1.344962 0.000000 6 H 1.087906 2.133764 3.457648 3.387035 2.185643 7 H 2.134992 1.087850 2.189065 3.918075 3.445216 8 H 3.445277 3.918577 3.458833 1.088325 2.135523 9 H 2.185835 3.387584 3.920782 2.133811 1.087758 10 C 2.843596 2.501068 1.484229 1.473237 2.452957 11 C 4.126907 3.691003 2.474105 2.452365 3.638728 12 H 4.801432 4.098869 2.755779 3.456848 4.551426 13 C 3.629342 2.443929 1.325149 3.683799 4.118500 14 H 4.006943 2.715329 2.119247 4.570853 4.779714 15 H 4.537498 3.446507 2.118738 4.083044 4.785438 16 H 4.794342 4.582949 3.477028 2.729685 4.022775 17 S 8.409613 8.007632 6.737937 6.399454 7.693179 18 O 7.477079 7.065187 5.734118 5.411103 6.741480 19 O 9.303768 9.036695 7.857569 7.217417 8.478437 6 7 8 9 10 6 H 0.000000 7 H 2.507071 0.000000 8 H 4.307844 5.004721 0.000000 9 H 2.464056 4.307626 2.507855 0.000000 10 C 3.921507 3.458499 2.189770 3.459071 0.000000 11 C 5.185976 4.531429 2.698119 4.555463 1.333449 12 H 5.850460 4.750125 3.771995 5.529218 2.129929 13 C 4.546194 2.692311 4.525206 5.177043 2.466522 14 H 4.753783 2.533230 5.480106 5.802951 3.466834 15 H 5.516047 3.766752 4.733904 5.833084 2.740845 16 H 5.818799 5.491102 2.544489 4.769971 2.130781 17 S 9.428546 8.750716 6.019375 8.380160 5.669183 18 O 8.531975 7.849329 5.040130 7.452957 4.663365 19 O 10.276442 9.820892 6.710982 9.052139 6.681353 11 12 13 14 15 11 C 0.000000 12 H 1.079367 0.000000 13 C 2.994912 2.825665 0.000000 14 H 4.055074 3.809312 1.078113 0.000000 15 H 2.818235 2.390743 1.078993 1.802177 0.000000 16 H 1.080281 1.798416 4.056124 5.123947 3.800962 17 S 4.355504 4.063124 6.818364 7.771202 6.121744 18 O 3.398834 3.186788 5.785647 6.769020 5.054895 19 O 5.414128 5.265891 8.069156 9.045151 7.439045 16 17 18 19 16 H 0.000000 17 S 3.679951 0.000000 18 O 2.774688 1.405209 0.000000 19 O 4.591953 1.404247 2.630823 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 -4.134711 0.778298 -0.405799 2 6 0 -3.773530 -0.510273 -0.540865 3 6 0 -2.469818 -0.985455 -0.049309 4 6 0 -1.952609 1.403450 0.480915 5 6 0 -3.224941 1.743601 0.208168 6 1 0 -5.099814 1.148748 -0.744741 7 1 0 -4.425098 -1.252647 -0.996670 8 1 0 -1.250048 2.096177 0.940252 9 1 0 -3.622475 2.730982 0.432363 10 6 0 -1.438546 0.063690 0.147437 11 6 0 -0.135709 -0.165521 -0.020380 12 1 0 0.271306 -1.126591 -0.295544 13 6 0 -2.259731 -2.260018 0.246280 14 1 0 -3.002757 -3.030031 0.114682 15 1 0 -1.329941 -2.628232 0.651416 16 1 0 0.626871 0.586680 0.119878 17 16 0 4.217642 -0.169357 -0.157288 18 8 0 3.167653 -0.323674 0.763755 19 8 0 5.168255 0.795923 -0.526719 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3312899 0.2577994 0.2381495 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 300.5037540164 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000957 0.000032 -0.000015 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118766420522E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001860834 -0.000526100 -0.001401105 2 6 -0.001539695 -0.002154858 0.000538178 3 6 -0.009630480 -0.000384049 -0.014082380 4 6 0.000467722 0.001537569 -0.001168123 5 6 -0.002308461 -0.000121775 -0.000253762 6 1 -0.000317237 0.000069585 0.000075662 7 1 -0.000375926 -0.000024705 0.000504206 8 1 0.000141463 -0.000051115 -0.000503245 9 1 -0.000134574 -0.000138468 -0.000271422 10 6 -0.006465549 -0.000725652 -0.000836169 11 6 0.008125749 0.002966084 -0.001709364 12 1 0.000710395 -0.000150066 0.000183856 13 6 0.011013918 -0.000745513 0.016673396 14 1 0.000335315 -0.000483506 0.001627428 15 1 0.001307342 0.000528218 0.001061387 16 1 0.000540720 0.000664622 -0.000152508 17 16 0.000192328 0.000236602 0.000119510 18 8 -0.000204008 -0.000502181 -0.000404399 19 8 0.000001814 0.000005307 -0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.016673396 RMS 0.003845928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.023121107 RMS 0.002964859 Search for a local minimum. Step number 91 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 91 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 -1 ITU= 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01384047 RMS(Int)= 0.00001096 Iteration 2 RMS(Cart)= 0.00002356 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54174 0.00281 0.00000 0.00608 0.00608 2.54782 R2 2.76213 0.00110 0.00000 0.00238 0.00238 2.76451 R3 2.05584 0.00023 0.00000 0.00049 0.00049 2.05634 R4 2.78187 0.00430 0.00000 0.00930 0.00930 2.79118 R5 2.05574 0.00038 0.00000 0.00082 0.00082 2.05656 R6 2.80479 0.00526 0.00000 0.01137 0.01137 2.81616 R7 2.50417 0.02312 0.00000 0.05000 0.05000 2.55417 R8 2.54161 0.00286 0.00000 0.00619 0.00619 2.54780 R9 2.05664 0.00029 0.00000 0.00062 0.00062 2.05726 R10 2.78401 0.00253 0.00000 0.00548 0.00548 2.78949 R11 2.05557 0.00022 0.00000 0.00047 0.00047 2.05603 R12 2.51985 0.01001 0.00000 0.02164 0.02164 2.54150 R13 2.03971 0.00063 0.00000 0.00136 0.00136 2.04107 R14 2.04143 0.00063 0.00000 0.00136 0.00136 2.04280 R15 6.02216 -0.00007 0.00000 -0.00015 -0.00015 6.02200 R16 2.03734 0.00149 0.00000 0.00322 0.00322 2.04056 R17 2.03900 0.00151 0.00000 0.00326 0.00326 2.04226 R18 2.65546 0.00000 0.00000 0.00000 0.00000 2.65546 R19 2.65364 0.00000 0.00000 0.00001 0.00001 2.65365 A1 2.10335 0.00021 0.00000 0.00045 0.00045 2.10380 A2 2.13312 -0.00003 0.00000 -0.00006 -0.00006 2.13306 A3 2.04671 -0.00018 0.00000 -0.00039 -0.00039 2.04632 A4 2.11008 0.00043 0.00000 0.00092 0.00092 2.11100 A5 2.13532 -0.00034 0.00000 -0.00074 -0.00074 2.13458 A6 2.03764 -0.00009 0.00000 -0.00019 -0.00019 2.03745 A7 2.01688 -0.00108 0.00000 -0.00234 -0.00233 2.01455 A8 2.12393 0.00032 0.00000 0.00069 0.00069 2.12462 A9 2.14142 0.00076 0.00000 0.00165 0.00165 2.14306 A10 2.13565 -0.00026 0.00000 -0.00057 -0.00057 2.13508 A11 2.11085 0.00046 0.00000 0.00099 0.00099 2.11184 A12 2.03658 -0.00020 0.00000 -0.00042 -0.00042 2.03616 A13 2.10246 0.00028 0.00000 0.00061 0.00061 2.10307 A14 2.04719 -0.00021 0.00000 -0.00045 -0.00045 2.04674 A15 2.13353 -0.00007 0.00000 -0.00016 -0.00016 2.13337 A16 2.01571 -0.00016 0.00000 -0.00034 -0.00034 2.01537 A17 2.14204 0.00050 0.00000 0.00107 0.00107 2.14311 A18 2.12437 -0.00033 0.00000 -0.00072 -0.00072 2.12365 A19 2.15744 0.00036 0.00000 0.00077 0.00077 2.15821 A20 2.15757 0.00024 0.00000 0.00051 0.00051 2.15808 A21 1.96806 -0.00059 0.00000 -0.00128 -0.00128 1.96678 A22 1.60444 -0.00047 0.00000 -0.00102 -0.00102 1.60343 A23 2.15372 0.00057 0.00000 0.00124 0.00124 2.15496 A24 2.15149 0.00065 0.00000 0.00140 0.00140 2.15289 A25 1.97794 -0.00122 0.00000 -0.00265 -0.00265 1.97529 A26 2.42455 -0.00001 0.00000 -0.00001 -0.00001 2.42454 A27 2.08163 0.00073 0.00000 0.00157 0.00157 2.08320 D1 0.02335 0.00012 0.00000 0.00026 0.00026 0.02361 D2 -3.13717 -0.00001 0.00000 -0.00003 -0.00003 -3.13720 D3 -3.12176 0.00015 0.00000 0.00033 0.00032 -3.12143 D4 0.00090 0.00002 0.00000 0.00004 0.00004 0.00094 D5 0.15784 -0.00004 0.00000 -0.00008 -0.00008 0.15777 D6 -2.98002 -0.00015 0.00000 -0.00033 -0.00033 -2.98035 D7 -2.98040 -0.00006 0.00000 -0.00014 -0.00014 -2.98054 D8 0.16492 -0.00018 0.00000 -0.00040 -0.00040 0.16452 D9 -0.35636 0.00030 0.00000 0.00066 0.00066 -0.35570 D10 2.73933 0.00033 0.00000 0.00072 0.00072 2.74005 D11 2.80314 0.00043 0.00000 0.00094 0.00094 2.80408 D12 -0.38435 0.00046 0.00000 0.00100 0.00100 -0.38336 D13 0.50502 -0.00060 0.00000 -0.00129 -0.00129 0.50374 D14 -2.58779 -0.00066 0.00000 -0.00142 -0.00142 -2.58921 D15 -2.59016 -0.00061 0.00000 -0.00132 -0.00132 -2.59148 D16 0.60021 -0.00067 0.00000 -0.00145 -0.00145 0.59876 D17 0.04124 0.00001 0.00000 0.00002 0.00002 0.04126 D18 -3.09018 0.00002 0.00000 0.00005 0.00005 -3.09013 D19 3.13363 -0.00001 0.00000 -0.00002 -0.00002 3.13360 D20 0.00220 0.00000 0.00000 0.00001 0.00001 0.00221 D21 -3.13816 -0.00014 0.00000 -0.00030 -0.00030 -3.13845 D22 -0.00048 -0.00001 0.00000 -0.00003 -0.00003 -0.00051 D23 0.01931 -0.00001 0.00000 -0.00002 -0.00002 0.01929 D24 -3.12621 0.00012 0.00000 0.00025 0.00025 -3.12595 D25 -0.35205 0.00015 0.00000 0.00033 0.00033 -0.35172 D26 2.74130 0.00024 0.00000 0.00052 0.00052 2.74182 D27 2.80455 0.00028 0.00000 0.00060 0.00060 2.80514 D28 -0.38529 0.00036 0.00000 0.00079 0.00079 -0.38450 D29 -0.01659 0.00009 0.00000 0.00020 0.00020 -0.01639 D30 -3.14042 0.00008 0.00000 0.00017 0.00017 -3.14025 D31 -3.10641 0.00002 0.00000 0.00005 0.00005 -3.10637 D32 0.05294 0.00001 0.00000 0.00001 0.00001 0.05295 D33 -2.79996 -0.00076 0.00000 -0.00164 -0.00164 -2.80160 D34 0.32559 -0.00074 0.00000 -0.00159 -0.00159 0.32400 D35 -1.96472 -0.00045 0.00000 -0.00096 -0.00096 -1.96569 D36 2.18951 0.00001 0.00000 0.00002 0.00002 2.18953 Item Value Threshold Converged? Maximum Force 0.023121 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.057305 0.001800 NO RMS Displacement 0.013847 0.001200 NO Predicted change in Energy=-1.819321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.463542 -1.034407 0.386953 2 6 0 -2.533869 -1.362365 1.306697 3 6 0 -1.294088 -0.572213 1.448856 4 6 0 -2.053888 0.717201 -0.564122 5 6 0 -3.250659 0.098352 -0.513973 6 1 0 -4.392216 -1.590785 0.276884 7 1 0 -2.660688 -2.201247 1.988279 8 1 0 -1.863488 1.564213 -1.221001 9 1 0 -4.092482 0.412330 -1.127577 10 6 0 -0.924119 0.256000 0.266477 11 6 0 0.351545 0.523471 -0.065040 12 1 0 1.202799 0.175529 0.501435 13 6 0 -0.582733 -0.566306 2.598109 14 1 0 -0.844746 -1.156309 3.463700 15 1 0 0.301480 0.037106 2.746470 16 1 0 0.635519 1.123205 -0.918413 17 16 0 4.134921 1.986824 -1.653210 18 8 0 3.098952 2.386194 -0.791880 19 8 0 4.592439 2.254107 -2.953655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348250 0.000000 3 C 2.459227 1.477027 0.000000 4 C 2.441270 2.838123 2.508379 0.000000 5 C 1.462918 2.441786 2.851407 1.348239 0.000000 6 H 1.088166 2.136854 3.465459 3.391440 2.186730 7 H 2.137834 1.088283 2.193702 3.924321 3.449273 8 H 3.449422 3.924733 3.466506 1.088655 2.138429 9 H 2.186873 3.391830 3.929165 2.136888 1.088007 10 C 2.851024 2.508478 1.490247 1.476137 2.459013 11 C 4.145621 3.709940 2.490082 2.464289 3.654879 12 H 4.822011 4.120225 2.773295 3.469125 4.568402 13 C 3.661611 2.471515 1.351608 3.716368 4.152668 14 H 4.042193 2.747409 2.145384 4.603848 4.815025 15 H 4.570652 3.474287 2.144973 4.119504 4.822026 16 H 4.812647 4.601543 3.493105 2.742858 4.039341 17 S 8.427737 8.028130 6.756154 6.410882 7.707851 18 O 7.493764 7.084095 5.750814 5.421178 6.754925 19 O 9.320559 9.056144 7.875365 7.228112 8.491967 6 7 8 9 10 6 H 0.000000 7 H 2.509925 0.000000 8 H 4.311860 5.011356 0.000000 9 H 2.464715 4.311540 2.510772 0.000000 10 C 3.929176 3.466748 2.192356 3.465018 0.000000 11 C 5.204830 4.551237 2.706614 4.570636 1.344902 12 H 5.871497 4.773500 3.781183 5.545246 2.141369 13 C 4.577096 2.713453 4.556868 5.211219 2.495845 14 H 4.788434 2.562500 5.512304 5.838513 3.496163 15 H 5.547943 3.789396 4.770741 5.869918 2.774955 16 H 5.837174 5.510519 2.555598 4.785717 2.142073 17 S 9.446513 8.773864 6.028790 8.393180 5.681094 18 O 8.548463 7.870664 5.048328 7.464955 4.673643 19 O 10.292891 9.842802 6.719899 9.063915 6.692838 11 12 13 14 15 11 C 0.000000 12 H 1.080088 0.000000 13 C 3.025368 2.852102 0.000000 14 H 4.087148 3.839433 1.079816 0.000000 15 H 2.853707 2.423163 1.080717 1.803467 0.000000 16 H 1.081003 1.798851 4.087115 5.156576 3.836999 17 S 4.356331 4.064557 6.844592 7.801227 6.152549 18 O 3.397982 3.186707 5.810687 6.797944 5.085664 19 O 5.415199 5.267617 8.096864 9.076143 7.471201 16 17 18 19 16 H 0.000000 17 S 3.678529 0.000000 18 O 2.771219 1.405210 0.000000 19 O 4.591118 1.404250 2.630821 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 -4.142953 0.789689 -0.404973 2 6 0 -3.785423 -0.502944 -0.542996 3 6 0 -2.479152 -0.986452 -0.051584 4 6 0 -1.954547 1.407419 0.483334 5 6 0 -3.229183 1.752008 0.210733 6 1 0 -5.107241 1.164105 -0.742712 7 1 0 -4.440625 -1.241950 -1.000095 8 1 0 -1.250292 2.098428 0.943444 9 1 0 -3.624052 2.740401 0.436382 10 6 0 -1.441625 0.064585 0.147644 11 6 0 -0.127717 -0.167716 -0.021011 12 1 0 0.279534 -1.129124 -0.297475 13 6 0 -2.269162 -2.288010 0.246231 14 1 0 -3.015157 -3.057266 0.113044 15 1 0 -1.339574 -2.662485 0.650688 16 1 0 0.636442 0.583619 0.120846 17 16 0 4.226474 -0.168546 -0.157543 18 8 0 3.175168 -0.323951 0.761816 19 8 0 5.176826 0.797643 -0.525279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3032253 0.2567023 0.2369213 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 299.7875108280 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: "H:\Third Year TS\Exercise 3\endo reactants minimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000957 -0.000031 0.000168 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121083059931E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001606759 -0.000097978 0.000434681 2 6 0.000971504 0.001683911 -0.000379353 3 6 0.006081919 0.000661837 0.009522883 4 6 -0.000300904 -0.001341693 0.000740984 5 6 0.001338816 0.000531904 0.000714109 6 1 0.000054343 0.000167449 0.000196053 7 1 -0.000148485 0.000522804 0.000221167 8 1 0.000104885 -0.000427936 -0.000211744 9 1 0.000210154 -0.000147728 -0.000104657 10 6 0.004274069 -0.000402494 -0.000030060 11 6 -0.005650806 -0.000080800 0.002291296 12 1 -0.000587197 -0.000092976 0.000112933 13 6 -0.006471997 -0.000835794 -0.011931632 14 1 -0.000228607 0.000342004 -0.001098028 15 1 -0.000891299 -0.000364332 -0.000705849 16 1 -0.000348828 0.000146090 0.000515250 17 16 0.000197670 0.000238748 0.000113925 18 8 -0.000211948 -0.000507226 -0.000406151 19 8 -0.000000048 0.000004210 0.000004196 ------------------------------------------------------------------- Cartesian Forces: Max 0.011931632 RMS 0.002599900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015678502 RMS 0.002031132 Search for a local minimum. Step number 92 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 92 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 -1 1 ITU= -1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01343453 RMS(Int)= 0.00001089 Iteration 2 RMS(Cart)= 0.00002039 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54782 -0.00193 0.00000 -0.00614 -0.00614 2.54168 R2 2.76451 -0.00078 0.00000 -0.00250 -0.00250 2.76202 R3 2.05634 -0.00015 0.00000 -0.00048 -0.00048 2.05585 R4 2.79118 -0.00294 0.00000 -0.00939 -0.00939 2.78179 R5 2.05656 -0.00025 0.00000 -0.00079 -0.00079 2.05577 R6 2.81616 -0.00361 0.00000 -0.01152 -0.01152 2.80464 R7 2.55417 -0.01568 0.00000 -0.05000 -0.05000 2.50417 R8 2.54780 -0.00196 0.00000 -0.00625 -0.00625 2.54155 R9 2.05726 -0.00019 0.00000 -0.00060 -0.00060 2.05666 R10 2.78949 -0.00177 0.00000 -0.00564 -0.00564 2.78385 R11 2.05603 -0.00015 0.00000 -0.00047 -0.00047 2.05557 R12 2.54150 -0.00697 0.00000 -0.02222 -0.02222 2.51927 R13 2.04107 -0.00045 0.00000 -0.00144 -0.00144 2.03963 R14 2.04280 -0.00042 0.00000 -0.00133 -0.00133 2.04147 R15 6.02200 -0.00007 0.00000 -0.00024 -0.00024 6.02176 R16 2.04056 -0.00101 0.00000 -0.00323 -0.00323 2.03733 R17 2.04226 -0.00103 0.00000 -0.00328 -0.00328 2.03898 R18 2.65546 0.00000 0.00000 0.00001 0.00001 2.65548 R19 2.65365 0.00000 0.00000 -0.00001 -0.00001 2.65364 A1 2.10380 -0.00013 0.00000 -0.00040 -0.00041 2.10339 A2 2.13306 0.00000 0.00000 0.00001 0.00001 2.13307 A3 2.04632 0.00012 0.00000 0.00040 0.00040 2.04672 A4 2.11100 -0.00022 0.00000 -0.00070 -0.00070 2.11031 A5 2.13458 0.00018 0.00000 0.00059 0.00059 2.13517 A6 2.03745 0.00004 0.00000 0.00011 0.00011 2.03756 A7 2.01455 0.00084 0.00000 0.00268 0.00268 2.01723 A8 2.12462 -0.00030 0.00000 -0.00097 -0.00097 2.12364 A9 2.14306 -0.00053 0.00000 -0.00169 -0.00169 2.14137 A10 2.13508 0.00014 0.00000 0.00043 0.00043 2.13551 A11 2.11184 -0.00024 0.00000 -0.00077 -0.00078 2.11106 A12 2.03616 0.00011 0.00000 0.00035 0.00035 2.03650 A13 2.10307 -0.00018 0.00000 -0.00057 -0.00057 2.10250 A14 2.04674 0.00014 0.00000 0.00046 0.00046 2.04720 A15 2.13337 0.00003 0.00000 0.00011 0.00011 2.13348 A16 2.01537 0.00023 0.00000 0.00073 0.00073 2.01610 A17 2.14311 -0.00035 0.00000 -0.00112 -0.00112 2.14199 A18 2.12365 0.00013 0.00000 0.00040 0.00040 2.12405 A19 2.15821 -0.00019 0.00000 -0.00061 -0.00061 2.15760 A20 2.15808 -0.00014 0.00000 -0.00045 -0.00045 2.15763 A21 1.96678 0.00033 0.00000 0.00106 0.00106 1.96784 A22 1.60343 -0.00049 0.00000 -0.00156 -0.00156 1.60187 A23 2.15496 -0.00040 0.00000 -0.00126 -0.00126 2.15370 A24 2.15289 -0.00042 0.00000 -0.00134 -0.00134 2.15155 A25 1.97529 0.00081 0.00000 0.00260 0.00260 1.97789 A26 2.42454 -0.00001 0.00000 -0.00002 -0.00002 2.42452 A27 2.08320 0.00073 0.00000 0.00233 0.00233 2.08553 D1 0.02361 -0.00013 0.00000 -0.00041 -0.00041 0.02320 D2 -3.13720 -0.00006 0.00000 -0.00020 -0.00020 -3.13740 D3 -3.12143 -0.00011 0.00000 -0.00035 -0.00035 -3.12178 D4 0.00094 -0.00005 0.00000 -0.00015 -0.00015 0.00080 D5 0.15777 -0.00028 0.00000 -0.00091 -0.00091 0.15686 D6 -2.98035 -0.00023 0.00000 -0.00072 -0.00072 -2.98107 D7 -2.98054 -0.00030 0.00000 -0.00096 -0.00096 -2.98150 D8 0.16452 -0.00024 0.00000 -0.00077 -0.00077 0.16375 D9 -0.35570 0.00045 0.00000 0.00143 0.00143 -0.35427 D10 2.74005 0.00053 0.00000 0.00170 0.00170 2.74175 D11 2.80408 0.00039 0.00000 0.00123 0.00123 2.80531 D12 -0.38336 0.00047 0.00000 0.00150 0.00150 -0.38186 D13 0.50374 -0.00051 0.00000 -0.00161 -0.00161 0.50212 D14 -2.58921 -0.00056 0.00000 -0.00178 -0.00179 -2.59099 D15 -2.59148 -0.00060 0.00000 -0.00191 -0.00191 -2.59339 D16 0.59876 -0.00065 0.00000 -0.00208 -0.00208 0.59668 D17 0.04126 -0.00007 0.00000 -0.00024 -0.00024 0.04102 D18 -3.09013 -0.00007 0.00000 -0.00022 -0.00022 -3.09036 D19 3.13360 0.00005 0.00000 0.00017 0.00017 3.13377 D20 0.00221 0.00006 0.00000 0.00018 0.00018 0.00239 D21 -3.13845 0.00007 0.00000 0.00023 0.00022 -3.13823 D22 -0.00051 0.00001 0.00000 0.00003 0.00003 -0.00048 D23 0.01929 0.00001 0.00000 0.00002 0.00002 0.01931 D24 -3.12595 -0.00005 0.00000 -0.00017 -0.00017 -3.12613 D25 -0.35172 0.00050 0.00000 0.00159 0.00159 -0.35013 D26 2.74182 0.00054 0.00000 0.00172 0.00171 2.74354 D27 2.80514 0.00044 0.00000 0.00140 0.00140 2.80654 D28 -0.38450 0.00048 0.00000 0.00152 0.00152 -0.38298 D29 -0.01639 0.00004 0.00000 0.00014 0.00014 -0.01624 D30 -3.14025 0.00005 0.00000 0.00016 0.00016 -3.14010 D31 -3.10637 -0.00001 0.00000 -0.00004 -0.00004 -3.10641 D32 0.05295 -0.00001 0.00000 -0.00003 -0.00003 0.05292 D33 -2.80160 -0.00075 0.00000 -0.00239 -0.00239 -2.80399 D34 0.32400 -0.00076 0.00000 -0.00241 -0.00241 0.32159 D35 -1.96569 -0.00045 0.00000 -0.00144 -0.00144 -1.96713 D36 2.18953 0.00001 0.00000 0.00003 0.00003 2.18955 Item Value Threshold Converged? Maximum Force 0.015679 0.000450 NO RMS Force 0.002031 0.000300 NO Maximum Displacement 0.055225 0.001800 NO RMS Displacement 0.013431 0.001200 NO Predicted change in Energy=-1.952296D-03 Optimization stopped. -- Number of steps exceeded, NStep= 92 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.345 -DE/DX = -0.0019 ! ! R2 R(1,5) 1.4616 -DE/DX = -0.0008 ! ! R3 R(1,6) 1.0879 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.4721 -DE/DX = -0.0029 ! ! R5 R(2,7) 1.0879 -DE/DX = -0.0002 ! ! R6 R(3,10) 1.4842 -DE/DX = -0.0036 ! ! R7 R(3,13) 1.3251 -DE/DX = -0.0157 ! ! R8 R(4,5) 1.3449 -DE/DX = -0.002 ! ! R9 R(4,8) 1.0883 -DE/DX = -0.0002 ! ! R10 R(4,10) 1.4732 -DE/DX = -0.0018 ! ! R11 R(5,9) 1.0878 -DE/DX = -0.0001 ! ! R12 R(10,11) 1.3331 -DE/DX = -0.007 ! ! R13 R(11,12) 1.0793 -DE/DX = -0.0005 ! ! R14 R(11,16) 1.0803 -DE/DX = -0.0004 ! ! R15 R(12,18) 3.1866 -DE/DX = -0.0001 ! ! R16 R(13,14) 1.0781 -DE/DX = -0.001 ! ! R17 R(13,15) 1.079 -DE/DX = -0.001 ! ! R18 R(17,18) 1.4052 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4042 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.5155 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 122.2159 -DE/DX = 0.0 ! ! A3 A(5,1,6) 117.2683 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.9117 -DE/DX = -0.0002 ! ! A5 A(1,2,7) 122.3361 -DE/DX = 0.0002 ! ! A6 A(3,2,7) 116.7438 -DE/DX = 0.0 ! ! A7 A(2,3,10) 115.5785 -DE/DX = 0.0008 ! ! A8 A(2,3,13) 121.6758 -DE/DX = -0.0003 ! ! A9 A(10,3,13) 122.6914 -DE/DX = -0.0005 ! ! A10 A(5,4,8) 122.3559 -DE/DX = 0.0001 ! ! A11 A(5,4,10) 120.9551 -DE/DX = -0.0002 ! ! A12 A(8,4,10) 116.6831 -DE/DX = 0.0001 ! ! A13 A(1,5,4) 120.4641 -DE/DX = -0.0002 ! ! A14 A(1,5,9) 117.296 -DE/DX = 0.0001 ! ! A15 A(4,5,9) 122.2395 -DE/DX = 0.0 ! ! A16 A(3,10,4) 115.5141 -DE/DX = 0.0002 ! ! A17 A(3,10,11) 122.727 -DE/DX = -0.0004 ! ! A18 A(4,10,11) 121.6988 -DE/DX = 0.0001 ! ! A19 A(10,11,12) 123.6214 -DE/DX = -0.0002 ! ! A20 A(10,11,16) 123.6231 -DE/DX = -0.0001 ! ! A21 A(12,11,16) 112.7487 -DE/DX = 0.0003 ! ! A22 A(11,12,18) 91.7803 -DE/DX = -0.0005 ! ! A23 A(3,13,14) 123.398 -DE/DX = -0.0004 ! ! A24 A(3,13,15) 123.2748 -DE/DX = -0.0004 ! ! A25 A(14,13,15) 113.3248 -DE/DX = 0.0008 ! ! A26 A(18,17,19) 138.9149 -DE/DX = 0.0 ! ! A27 A(12,18,17) 119.4922 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) 1.3294 -DE/DX = -0.0001 ! ! D2 D(5,1,2,7) -179.76 -DE/DX = -0.0001 ! ! D3 D(6,1,2,3) -178.865 -DE/DX = -0.0001 ! ! D4 D(6,1,2,7) 0.0456 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 8.9874 -DE/DX = -0.0003 ! ! D6 D(2,1,5,9) -170.8028 -DE/DX = -0.0002 ! ! D7 D(6,1,5,4) -170.8275 -DE/DX = -0.0003 ! ! D8 D(6,1,5,9) 9.3823 -DE/DX = -0.0002 ! ! D9 D(1,2,3,10) -20.2984 -DE/DX = 0.0004 ! ! D10 D(1,2,3,13) 157.0906 -DE/DX = 0.0005 ! ! D11 D(7,2,3,10) 160.7323 -DE/DX = 0.0004 ! ! D12 D(7,2,3,13) -21.8787 -DE/DX = 0.0005 ! ! D13 D(2,3,10,4) 28.7695 -DE/DX = -0.0005 ! ! D14 D(2,3,10,11) -148.453 -DE/DX = -0.0006 ! ! D15 D(13,3,10,4) -148.5902 -DE/DX = -0.0006 ! ! D16 D(13,3,10,11) 34.1873 -DE/DX = -0.0007 ! ! D17 D(2,3,13,14) 2.3504 -DE/DX = -0.0001 ! ! D18 D(2,3,13,15) -177.0644 -DE/DX = -0.0001 ! ! D19 D(10,3,13,14) 179.5519 -DE/DX = 0.0001 ! ! D20 D(10,3,13,15) 0.1371 -DE/DX = 0.0001 ! ! D21 D(8,4,5,1) -179.8073 -DE/DX = 0.0001 ! ! D22 D(8,4,5,9) -0.0277 -DE/DX = 0.0 ! ! D23 D(10,4,5,1) 1.1064 -DE/DX = 0.0 ! ! D24 D(10,4,5,9) -179.114 -DE/DX = -0.0001 ! ! D25 D(5,4,10,3) -20.0607 -DE/DX = 0.0005 ! ! D26 D(5,4,10,11) 157.193 -DE/DX = 0.0005 ! ! D27 D(8,4,10,3) 160.8031 -DE/DX = 0.0004 ! ! D28 D(8,4,10,11) -21.9431 -DE/DX = 0.0005 ! ! D29 D(3,10,11,12) -0.9306 -DE/DX = 0.0 ! ! D30 D(3,10,11,16) -179.9142 -DE/DX = 0.0 ! ! D31 D(4,10,11,12) -177.9843 -DE/DX = 0.0 ! ! D32 D(4,10,11,16) 3.032 -DE/DX = 0.0 ! ! D33 D(10,11,12,18) -160.6567 -DE/DX = -0.0007 ! ! D34 D(16,11,12,18) 18.4256 -DE/DX = -0.0008 ! ! D35 D(11,12,18,17) -112.7081 -DE/DX = -0.0005 ! ! D36 D(19,17,18,12) 125.4523 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.463542 -1.034407 0.386953 2 6 0 -2.533869 -1.362365 1.306697 3 6 0 -1.294088 -0.572213 1.448856 4 6 0 -2.053888 0.717201 -0.564122 5 6 0 -3.250659 0.098352 -0.513973 6 1 0 -4.392216 -1.590785 0.276884 7 1 0 -2.660688 -2.201247 1.988279 8 1 0 -1.863488 1.564213 -1.221001 9 1 0 -4.092482 0.412330 -1.127577 10 6 0 -0.924119 0.256000 0.266477 11 6 0 0.351545 0.523471 -0.065040 12 1 0 1.202799 0.175529 0.501435 13 6 0 -0.582733 -0.566306 2.598109 14 1 0 -0.844746 -1.156309 3.463700 15 1 0 0.301480 0.037106 2.746470 16 1 0 0.635519 1.123205 -0.918413 17 16 0 4.134921 1.986824 -1.653210 18 8 0 3.098952 2.386194 -0.791880 19 8 0 4.592439 2.254107 -2.953655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348250 0.000000 3 C 2.459227 1.477027 0.000000 4 C 2.441270 2.838123 2.508379 0.000000 5 C 1.462918 2.441786 2.851407 1.348239 0.000000 6 H 1.088166 2.136854 3.465459 3.391440 2.186730 7 H 2.137834 1.088283 2.193702 3.924321 3.449273 8 H 3.449422 3.924733 3.466506 1.088655 2.138429 9 H 2.186873 3.391830 3.929165 2.136888 1.088007 10 C 2.851024 2.508478 1.490247 1.476137 2.459013 11 C 4.145621 3.709940 2.490082 2.464289 3.654879 12 H 4.822011 4.120225 2.773295 3.469125 4.568402 13 C 3.661611 2.471515 1.351608 3.716368 4.152668 14 H 4.042193 2.747409 2.145384 4.603848 4.815025 15 H 4.570652 3.474287 2.144973 4.119504 4.822026 16 H 4.812647 4.601543 3.493105 2.742858 4.039341 17 S 8.427737 8.028130 6.756154 6.410882 7.707851 18 O 7.493764 7.084095 5.750814 5.421178 6.754925 19 O 9.320559 9.056144 7.875365 7.228112 8.491967 6 7 8 9 10 6 H 0.000000 7 H 2.509925 0.000000 8 H 4.311860 5.011356 0.000000 9 H 2.464715 4.311540 2.510772 0.000000 10 C 3.929176 3.466748 2.192356 3.465018 0.000000 11 C 5.204830 4.551237 2.706614 4.570636 1.344902 12 H 5.871497 4.773500 3.781183 5.545246 2.141369 13 C 4.577096 2.713453 4.556868 5.211219 2.495845 14 H 4.788434 2.562500 5.512304 5.838513 3.496163 15 H 5.547943 3.789396 4.770741 5.869918 2.774955 16 H 5.837174 5.510519 2.555598 4.785717 2.142073 17 S 9.446513 8.773864 6.028790 8.393180 5.681094 18 O 8.548463 7.870664 5.048328 7.464955 4.673643 19 O 10.292891 9.842802 6.719899 9.063915 6.692838 11 12 13 14 15 11 C 0.000000 12 H 1.080088 0.000000 13 C 3.025368 2.852102 0.000000 14 H 4.087148 3.839433 1.079816 0.000000 15 H 2.853707 2.423163 1.080717 1.803467 0.000000 16 H 1.081003 1.798851 4.087115 5.156576 3.836999 17 S 4.356331 4.064557 6.844592 7.801227 6.152549 18 O 3.397982 3.186707 5.810687 6.797944 5.085664 19 O 5.415199 5.267617 8.096864 9.076143 7.471201 16 17 18 19 16 H 0.000000 17 S 3.678529 0.000000 18 O 2.771219 1.405210 0.000000 19 O 4.591118 1.404250 2.630821 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 -4.142953 0.789689 -0.404973 2 6 0 -3.785423 -0.502944 -0.542996 3 6 0 -2.479152 -0.986452 -0.051584 4 6 0 -1.954547 1.407419 0.483334 5 6 0 -3.229183 1.752008 0.210733 6 1 0 -5.107241 1.164105 -0.742712 7 1 0 -4.440625 -1.241950 -1.000095 8 1 0 -1.250292 2.098428 0.943444 9 1 0 -3.624052 2.740401 0.436382 10 6 0 -1.441625 0.064585 0.147644 11 6 0 -0.127717 -0.167716 -0.021011 12 1 0 0.279534 -1.129124 -0.297475 13 6 0 -2.269162 -2.288010 0.246231 14 1 0 -3.015157 -3.057266 0.113044 15 1 0 -1.339574 -2.662485 0.650688 16 1 0 0.636442 0.583619 0.120846 17 16 0 4.226474 -0.168546 -0.157543 18 8 0 3.175168 -0.323951 0.761816 19 8 0 5.176826 0.797643 -0.525279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3032253 0.2567023 0.2369213 ********************************************************************** 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 -- -1.19872 -1.13126 -1.08224 -0.99918 -0.97862 Alpha occ. eigenvalues -- -0.89826 -0.82625 -0.75628 -0.74630 -0.71708 Alpha occ. eigenvalues -- -0.62043 -0.59383 -0.59041 -0.57022 -0.55571 Alpha occ. eigenvalues -- -0.54989 -0.52374 -0.51525 -0.50897 -0.48098 Alpha occ. eigenvalues -- -0.47950 -0.45060 -0.44984 -0.44075 -0.42196 Alpha occ. eigenvalues -- -0.38780 -0.38453 -0.36233 -0.31556 Alpha virt. eigenvalues -- -0.02390 -0.01864 0.00555 0.04453 0.04569 Alpha virt. eigenvalues -- 0.09370 0.10454 0.14705 0.15260 0.16057 Alpha virt. eigenvalues -- 0.17273 0.19631 0.20244 0.20680 0.21708 Alpha virt. eigenvalues -- 0.22078 0.22481 0.22623 0.22971 0.23005 Alpha virt. eigenvalues -- 0.23426 0.23697 0.24491 0.29748 0.30510 Alpha virt. eigenvalues -- 0.30815 0.32048 0.34607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134916 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174298 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.933482 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.160420 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.147257 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854916 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848566 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848026 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853754 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.953943 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.351922 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841563 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 4.373361 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844506 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839796 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839393 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.868785 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.568852 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 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 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.562244 Mulliken charges: 1 1 C -0.134916 2 C -0.174298 3 C 0.066518 4 C -0.160420 5 C -0.147257 6 H 0.145084 7 H 0.151434 8 H 0.151974 9 H 0.146246 10 C 0.046057 11 C -0.351922 12 H 0.158437 13 C -0.373361 14 H 0.155494 15 H 0.160204 16 H 0.160607 17 S 1.131215 18 O -0.568852 19 O -0.562244 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010169 2 C -0.022864 3 C 0.066518 4 C -0.008446 5 C -0.001011 10 C 0.046057 11 C -0.032879 13 C -0.057663 17 S 1.131215 18 O -0.568852 19 O -0.562244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2713 Y= -1.1110 Z= -1.0602 Tot= 1.5594 N-N= 2.997875108280D+02 E-N=-5.289144514952D+02 KE=-3.361178171756D+01 LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Thu Nov 17 17:07:14 2016. Job cpu time: 0 days 0 hours 2 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1