Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6972. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 3\EX3_IRC_DA_ENDO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; --------------- EX3_IRC_DA_ENDO --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.79558 2.77164 0. C 2.88344 2.54088 0.77246 C 3.82149 3.6078 1.11167 C 3.54818 4.94149 0.58331 C 2.37494 5.11634 -0.26731 C 1.53233 4.09158 -0.53574 H 5.22137 2.31612 2.10201 H 1.09165 1.97624 -0.2453 H 3.09657 1.54902 1.16997 C 4.98962 3.32259 1.7771 C 4.44006 5.96498 0.7554 H 2.20064 6.11447 -0.67013 H 0.64922 4.22156 -1.15749 H 5.19756 5.98527 1.53128 S 6.37651 3.66325 -0.05827 O 6.07832 5.0751 -0.21815 O 6.12804 2.5607 -0.92763 H 5.55614 4.07275 2.31636 H 4.36847 6.89257 0.20048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.795580 2.771639 0.000000 2 6 0 2.883440 2.540881 0.772458 3 6 0 3.821488 3.607798 1.111669 4 6 0 3.548177 4.941485 0.583314 5 6 0 2.374935 5.116335 -0.267306 6 6 0 1.532328 4.091577 -0.535735 7 1 0 5.221372 2.316124 2.102013 8 1 0 1.091653 1.976240 -0.245303 9 1 0 3.096574 1.549020 1.169971 10 6 0 4.989621 3.322592 1.777099 11 6 0 4.440061 5.964976 0.755402 12 1 0 2.200643 6.114467 -0.670133 13 1 0 0.649222 4.221563 -1.157488 14 1 0 5.197562 5.985268 1.531281 15 16 0 6.376512 3.663253 -0.058273 16 8 0 6.078317 5.075099 -0.218145 17 8 0 6.128041 2.560695 -0.927628 18 1 0 5.556137 4.072746 2.316355 19 1 0 4.368474 6.892567 0.200478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457493 1.460586 0.000000 4 C 2.849576 2.498109 1.460335 0.000000 5 C 2.429960 2.823588 2.503951 1.459666 0.000000 6 C 1.448637 2.437526 2.861509 2.457287 1.353577 7 H 4.044997 2.698918 2.146830 3.463892 4.642958 8 H 1.090113 2.136623 3.457651 3.938755 3.392270 9 H 2.134529 1.089601 2.183453 3.472309 3.913089 10 C 3.696421 2.460970 1.374290 2.474611 3.772756 11 C 4.214417 3.761354 2.462894 1.368432 2.455783 12 H 3.433315 3.913796 3.476398 2.182399 1.090374 13 H 2.180870 3.397221 3.948297 3.457256 2.138019 14 H 4.923994 4.218385 2.778852 2.169930 3.457916 15 S 4.667259 3.761833 2.810692 3.169383 4.262366 16 O 4.867787 4.196522 3.002441 2.657404 3.703938 17 O 4.435675 3.663075 3.251975 3.821885 4.588369 18 H 4.604364 3.445800 2.162511 2.791065 4.228999 19 H 4.862306 4.633536 3.452415 2.150854 2.710723 6 7 8 9 10 6 C 0.000000 7 H 4.870215 0.000000 8 H 2.180183 4.762352 0.000000 9 H 3.438153 2.443751 2.491029 0.000000 10 C 4.230061 1.082707 4.593139 2.664168 0.000000 11 C 3.692096 3.967106 5.303137 4.634382 2.885840 12 H 2.134664 5.589008 4.305260 5.003197 4.643480 13 H 1.087819 5.929553 2.463595 4.306865 5.315921 14 H 4.614386 3.713343 6.007249 4.921889 2.682072 15 S 4.886466 2.795700 5.550741 4.091034 2.325534 16 O 4.661995 3.705325 5.871157 4.821918 2.870111 17 O 4.859810 3.171843 5.115893 3.822722 3.031837 18 H 4.932120 1.801036 5.557792 3.705785 1.083729 19 H 4.053551 5.028628 5.925078 5.577736 3.951744 11 12 13 14 15 11 C 0.000000 12 H 2.658851 0.000000 13 H 4.590109 2.495497 0.000000 14 H 1.084531 3.720812 5.570236 0.000000 15 S 3.116061 4.880646 5.858484 3.050960 0.000000 16 O 2.103226 4.039918 5.575479 2.159775 1.451822 17 O 4.155839 5.302835 5.729640 4.317375 1.425886 18 H 2.694946 4.934276 6.013946 2.098251 2.545498 19 H 1.083278 2.462295 4.776104 1.811523 3.811514 16 17 18 19 16 O 0.000000 17 O 2.613057 0.000000 18 H 2.775081 3.624472 0.000000 19 H 2.530217 4.809762 3.720063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575623 0.8107858 0.6888626 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.393154884324 5.237638649225 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 5.448912355245 4.801569226253 1.459734069157 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 7.221566174746 6.817750162773 2.100749960419 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 6.705083235641 9.338053339762 1.102303709478 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 4.487977168042 9.668471954097 -0.505135133677 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.895680700389 7.731959981614 -1.012392429801 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 9.866963552554 4.376840049804 3.972228897765 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.062925636780 3.734552372854 -0.463555489575 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 5.851677244851 2.927223574363 2.210924773418 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 9.429017631532 6.278788931317 3.358230421025 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 8.390499737943 11.272171029236 1.427502900234 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.158613020889 11.554668078567 -1.266367842609 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.226852214081 7.977597922723 -2.187335322102 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 9.821969173330 11.310517351924 2.893701722491 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 12.049861797696 6.922544925472 -0.110120010942 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 11.486354913500 9.590547207282 -0.412234307258 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 11.580319655732 4.839012259850 -1.752962873196 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 10.499577721430 7.696374548805 4.377276576540 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 8.255219913268 13.025063982565 0.378848515669 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0637406183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824127552E-02 A.U. after 22 cycles NFock= 21 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.79D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16686 -1.09743 -1.08152 -1.01590 -0.98978 Alpha occ. eigenvalues -- -0.90295 -0.84633 -0.77304 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59128 -0.56408 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49623 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43959 -0.43350 -0.42442 Alpha occ. eigenvalues -- -0.39987 -0.37829 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03549 -0.00811 0.02268 0.03183 0.04512 Alpha virt. eigenvalues -- 0.09320 0.10420 0.14091 0.14310 0.15865 Alpha virt. eigenvalues -- 0.16927 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21434 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09743 -1.08152 -1.01590 -0.98978 1 1 C 1S 0.01746 0.28031 -0.16915 0.37492 -0.15800 2 1PX 0.00949 0.07616 -0.03866 0.01534 -0.08771 3 1PY 0.00542 0.07252 -0.03896 0.06649 0.07886 4 1PZ 0.00376 0.03008 -0.01482 -0.00705 -0.07867 5 2 C 1S 0.03682 0.30310 -0.16209 0.14998 -0.36707 6 1PX 0.01454 -0.00728 0.01904 -0.15424 -0.04001 7 1PY 0.01572 0.10463 -0.04547 -0.00654 -0.01963 8 1PZ 0.00064 -0.03302 0.02461 -0.09603 -0.01960 9 3 C 1S 0.09731 0.38055 -0.12647 -0.27201 -0.30993 10 1PX 0.03427 -0.03690 0.04712 -0.15041 -0.04026 11 1PY 0.00677 0.03569 0.01155 -0.08262 0.18563 12 1PZ -0.00917 -0.04394 0.02566 -0.06011 -0.06059 13 4 C 1S 0.06821 0.38389 -0.10939 -0.27889 0.29212 14 1PX 0.02354 -0.01065 0.04869 -0.16611 -0.03751 15 1PY -0.01772 -0.05943 0.03619 -0.04588 0.19155 16 1PZ 0.00483 -0.00586 0.01387 -0.08306 -0.08854 17 5 C 1S 0.02355 0.30736 -0.15123 0.14489 0.38237 18 1PX 0.01037 0.03230 0.00480 -0.13180 0.03107 19 1PY -0.00767 -0.09036 0.05322 -0.10977 0.01350 20 1PZ 0.00674 0.04647 -0.01380 -0.05436 0.01746 21 6 C 1S 0.01506 0.27706 -0.16382 0.36626 0.17670 22 1PX 0.00851 0.09264 -0.04623 0.03903 0.04926 23 1PY -0.00031 -0.00293 0.00635 -0.04769 0.13498 24 1PZ 0.00494 0.06169 -0.03265 0.03947 -0.00472 25 7 H 1S 0.03505 0.05694 -0.01687 -0.10554 -0.14018 26 8 H 1S 0.00366 0.08048 -0.05194 0.14333 -0.06412 27 9 H 1S 0.01328 0.09192 -0.05026 0.03752 -0.16769 28 10 C 1S 0.09894 0.18264 -0.02650 -0.30871 -0.30686 29 1PX 0.00115 -0.08348 0.03492 0.07198 0.09602 30 1PY 0.01571 0.03642 0.01521 -0.05432 0.02755 31 1PZ -0.04589 -0.04853 0.01266 0.04140 0.04127 32 11 C 1S 0.04408 0.20567 -0.00347 -0.33842 0.31403 33 1PX 0.00053 -0.05325 0.03957 0.04409 -0.08911 34 1PY -0.02948 -0.08544 0.00440 0.08567 -0.03173 35 1PZ -0.00116 -0.00994 0.00107 -0.01456 -0.04006 36 12 H 1S 0.00664 0.09601 -0.04533 0.03482 0.17744 37 13 H 1S 0.00299 0.07876 -0.04969 0.13847 0.07085 38 14 H 1S 0.02621 0.08189 0.01771 -0.15042 0.09584 39 15 S 1S 0.62512 -0.05913 0.05835 0.03923 -0.00585 40 1PX -0.12199 -0.02336 -0.01399 0.03445 0.01739 41 1PY 0.01081 0.16692 0.42134 0.08144 -0.00053 42 1PZ -0.18344 0.09973 0.09838 -0.05427 -0.04744 43 1D 0 -0.02559 -0.00849 -0.03372 -0.01125 -0.00119 44 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00460 45 1D-1 0.04959 -0.02973 -0.05373 -0.00611 0.00755 46 1D+2 -0.08189 0.00798 -0.02460 -0.01971 -0.00527 47 1D-2 -0.00388 -0.01387 -0.03386 -0.00481 -0.00161 48 16 O 1S 0.39514 0.16867 0.59376 0.15454 0.03068 49 1PX 0.02485 -0.01494 0.04287 0.05873 -0.02197 50 1PY -0.23579 -0.03155 -0.17859 -0.06511 0.01465 51 1PZ 0.00751 0.03340 0.04033 -0.03084 0.00262 52 17 O 1S 0.47500 -0.28161 -0.47916 -0.02375 0.05901 53 1PX 0.02956 -0.02663 -0.03271 0.00838 0.00906 54 1PY 0.22481 -0.07525 -0.09062 0.00982 0.01410 55 1PZ 0.14904 -0.05976 -0.10122 -0.01354 -0.00149 56 18 H 1S 0.04549 0.07304 0.00810 -0.13946 -0.09544 57 19 H 1S 0.01079 0.06884 -0.00169 -0.11757 0.14627 6 7 8 9 10 O O O O O Eigenvalues -- -0.90295 -0.84633 -0.77304 -0.74639 -0.71335 1 1 C 1S 0.30186 0.27573 0.10340 -0.14682 0.19177 2 1PX 0.08469 -0.16803 -0.14119 0.00151 -0.04883 3 1PY -0.14292 0.05056 0.14544 0.10890 -0.12680 4 1PZ 0.09582 -0.12547 -0.13064 -0.02699 0.00520 5 2 C 1S 0.28028 -0.19859 -0.29884 0.04912 -0.12701 6 1PX -0.16263 -0.12122 -0.01988 0.15545 -0.18482 7 1PY -0.05312 -0.07513 0.18805 0.06581 -0.06203 8 1PZ -0.08800 -0.06445 -0.06072 0.09169 -0.09867 9 3 C 1S -0.13611 -0.18345 0.20367 0.16174 -0.13082 10 1PX -0.14828 0.22227 -0.01407 -0.04672 0.09428 11 1PY 0.01976 -0.00027 0.30594 -0.10015 0.13128 12 1PZ -0.08518 0.12747 -0.08084 0.02873 0.05406 13 4 C 1S 0.10891 -0.19987 0.21726 -0.14620 0.16038 14 1PX 0.13703 0.17437 0.10170 0.08227 -0.11979 15 1PY 0.14116 0.14456 -0.25720 -0.06316 0.03442 16 1PZ 0.04168 0.06548 0.14594 0.06735 -0.08912 17 5 C 1S -0.30084 -0.17143 -0.28635 -0.07345 0.10647 18 1PX 0.13937 -0.14437 0.05281 -0.15117 0.18564 19 1PY 0.06899 -0.04313 -0.17303 -0.07632 0.08890 20 1PZ 0.07016 -0.08812 0.08587 -0.08121 0.10128 21 6 C 1S -0.26370 0.30216 0.10918 0.16777 -0.18827 22 1PX -0.03374 -0.11953 -0.06542 -0.05367 0.07109 23 1PY -0.20568 -0.15404 -0.22695 0.06327 -0.09164 24 1PZ 0.03407 -0.03764 0.02126 -0.05291 0.07411 25 7 H 1S -0.14841 0.15591 -0.17932 -0.06038 0.15026 26 8 H 1S 0.15050 0.18172 0.05569 -0.11084 0.16350 27 9 H 1S 0.11610 -0.07445 -0.25268 0.02471 -0.06666 28 10 C 1S -0.33200 0.31787 -0.16509 -0.09024 0.23974 29 1PX 0.02957 0.09552 -0.07820 -0.16674 0.10609 30 1PY 0.00327 0.02339 0.14301 -0.01682 0.00502 31 1PZ 0.01044 0.05887 -0.08025 -0.02331 0.13813 32 11 C 1S 0.36725 0.27451 -0.14998 0.12095 -0.20907 33 1PX -0.01728 0.09130 -0.02560 0.14437 -0.10416 34 1PY -0.00274 0.05762 -0.17510 0.07443 -0.11819 35 1PZ -0.00293 0.04999 0.04929 0.02350 -0.07153 36 12 H 1S -0.12569 -0.06556 -0.24987 -0.04246 0.05752 37 13 H 1S -0.12728 0.19350 0.05825 0.12456 -0.15387 38 14 H 1S 0.15462 0.19284 -0.06933 0.12489 -0.16423 39 15 S 1S -0.04023 0.03301 -0.00710 -0.41622 -0.31028 40 1PX 0.01676 -0.03054 -0.00519 -0.01561 -0.02093 41 1PY 0.00277 -0.03433 0.01492 -0.00275 -0.00061 42 1PZ -0.05385 0.07901 -0.02602 -0.08780 -0.00340 43 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 45 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00115 46 1D+2 -0.00411 0.01051 0.00028 -0.00766 -0.00643 47 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 48 16 O 1S 0.05735 -0.05203 -0.03138 0.41793 0.29742 49 1PX -0.03518 -0.04908 0.00426 -0.07432 -0.01836 50 1PY 0.03713 0.03394 -0.03235 0.25299 0.15729 51 1PZ 0.00893 0.05784 -0.01114 -0.02190 -0.04156 52 17 O 1S 0.06570 -0.01850 -0.00114 0.40020 0.31381 53 1PX 0.00670 -0.00849 -0.00029 -0.03159 -0.03586 54 1PY 0.00566 -0.00714 0.00755 -0.14186 -0.15219 55 1PZ -0.01140 0.02219 -0.01053 -0.13645 -0.11191 56 18 H 1S -0.13517 0.20955 -0.07440 -0.10494 0.18000 57 19 H 1S 0.16774 0.13583 -0.17388 0.08574 -0.13448 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59128 -0.56408 -0.54222 1 1 C 1S -0.03728 -0.02564 0.18477 0.01426 -0.02105 2 1PX 0.25915 0.12196 -0.10271 -0.04040 -0.13840 3 1PY 0.22786 -0.24827 -0.12711 -0.01214 -0.11639 4 1PZ 0.11131 0.14844 -0.04241 0.07619 -0.02693 5 2 C 1S -0.00619 0.07845 -0.18115 -0.00655 -0.00808 6 1PX -0.11180 -0.19914 -0.05146 -0.07880 0.04894 7 1PY 0.22484 -0.20051 0.18751 0.05286 -0.05395 8 1PZ -0.12767 -0.07263 -0.10221 0.08099 0.08931 9 3 C 1S -0.10237 -0.02696 0.20187 0.05863 0.02357 10 1PX -0.15144 0.08167 0.16006 -0.10877 -0.12620 11 1PY 0.05266 0.27300 -0.03029 0.07570 0.08699 12 1PZ -0.09879 -0.01193 0.05992 0.20851 -0.02687 13 4 C 1S -0.09189 -0.02706 -0.21229 -0.01082 0.06877 14 1PX -0.11640 0.17194 -0.10945 -0.11264 -0.09386 15 1PY -0.15451 -0.16598 -0.14002 0.01967 -0.13611 16 1PZ -0.02310 0.17010 -0.05926 0.21459 0.02852 17 5 C 1S -0.00559 0.08366 0.17286 0.01082 0.01855 18 1PX -0.00719 -0.23846 -0.00780 -0.08597 0.04008 19 1PY -0.27424 0.02781 0.20115 0.05545 0.01586 20 1PZ 0.07678 -0.16293 -0.07574 0.05896 0.05475 21 6 C 1S -0.03857 -0.03063 -0.19098 -0.01698 -0.01874 22 1PX 0.30361 0.01601 0.14051 -0.04016 -0.10135 23 1PY 0.00769 0.30613 -0.03165 0.03913 0.03059 24 1PZ 0.20123 -0.07349 0.09189 0.05558 -0.04725 25 7 H 1S 0.07797 -0.21224 -0.17337 -0.02489 0.06900 26 8 H 1S -0.25529 0.03184 0.21002 0.02023 0.12033 27 9 H 1S -0.17604 0.10697 -0.24345 -0.02847 0.06247 28 10 C 1S 0.06815 -0.05980 -0.02746 0.04067 -0.01662 29 1PX 0.25320 0.06630 -0.26019 -0.09832 0.07600 30 1PY 0.02642 0.32444 0.11952 0.11928 -0.06345 31 1PZ 0.14569 -0.02016 -0.21397 0.22751 0.09509 32 11 C 1S 0.06477 -0.05329 0.01710 0.04889 -0.03254 33 1PX 0.22166 0.17270 0.20512 -0.07227 0.13511 34 1PY 0.15029 -0.20796 0.29075 0.13078 -0.00030 35 1PZ 0.09521 0.21578 -0.00989 0.19758 0.06747 36 12 H 1S -0.18351 0.11602 0.24059 0.03694 -0.00004 37 13 H 1S -0.25327 0.02632 -0.21270 -0.00532 0.07162 38 14 H 1S 0.19354 0.16452 0.10401 0.08789 0.09211 39 15 S 1S 0.03070 -0.00733 0.01923 -0.00643 0.07338 40 1PX 0.00190 -0.06357 -0.04074 0.39723 0.22137 41 1PY -0.03498 0.00452 -0.02754 0.18212 -0.30991 42 1PZ 0.08732 0.08967 -0.00894 -0.21505 -0.00487 43 1D 0 0.00267 -0.00280 0.00171 0.01162 0.01553 44 1D+1 -0.00336 -0.00290 0.00068 -0.01493 -0.01175 45 1D-1 0.01245 0.01549 0.00856 -0.01634 0.06067 46 1D+2 0.00075 0.00396 0.00908 -0.03259 -0.01040 47 1D-2 0.00188 -0.00698 0.00373 0.00077 0.02735 48 16 O 1S 0.01550 -0.02773 0.00324 -0.09498 0.27022 49 1PX -0.02268 -0.07673 -0.04003 0.45790 0.05672 50 1PY 0.06265 -0.00532 0.04532 -0.12521 0.48167 51 1PZ 0.09595 0.13688 0.01590 -0.15938 -0.00965 52 17 O 1S 0.00684 0.05615 -0.05055 0.08521 -0.25804 53 1PX 0.00313 -0.04402 -0.01651 0.29476 0.30326 54 1PY -0.02292 -0.05160 0.05080 0.00592 0.20699 55 1PZ 0.04020 0.00127 0.03772 -0.26839 0.35889 56 18 H 1S 0.18852 0.14151 -0.11888 0.11862 0.02525 57 19 H 1S 0.07235 -0.22056 0.18063 0.03615 -0.04293 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49623 1 1 C 1S -0.02188 0.03196 0.05400 -0.04945 0.00716 2 1PX -0.17852 0.24005 0.09779 0.13000 -0.09960 3 1PY -0.04143 0.11262 0.13234 0.02565 0.33994 4 1PZ -0.10181 0.12755 0.00204 0.02957 -0.01316 5 2 C 1S 0.02383 0.05965 -0.02719 0.05496 0.06996 6 1PX 0.18476 -0.11703 -0.03902 -0.06124 0.08366 7 1PY 0.06917 0.40575 0.02046 -0.12808 -0.03322 8 1PZ 0.09993 -0.17750 -0.07177 -0.05220 0.21984 9 3 C 1S 0.03936 0.04618 -0.03066 0.01775 -0.04985 10 1PX -0.21380 -0.15719 0.19019 0.15531 -0.01937 11 1PY -0.03502 -0.03199 -0.13921 0.07398 -0.14793 12 1PZ -0.14810 -0.08081 0.08450 0.01863 0.20626 13 4 C 1S 0.02340 -0.04404 -0.02536 -0.01002 -0.05466 14 1PX -0.17784 0.17311 0.15858 -0.01761 -0.13882 15 1PY -0.12365 0.06555 0.24160 -0.02041 0.22693 16 1PZ -0.05109 0.06958 0.03766 -0.13014 0.01355 17 5 C 1S 0.01941 -0.06580 0.01688 -0.06877 0.04246 18 1PX 0.14701 -0.06105 -0.08302 0.07923 0.08199 19 1PY 0.17256 0.40615 -0.01139 -0.10180 0.18473 20 1PZ 0.06728 -0.17336 -0.05839 0.00140 0.14728 21 6 C 1S -0.03621 -0.03054 0.01373 0.05909 0.02611 22 1PX -0.20479 -0.23903 0.18035 -0.03958 -0.03040 23 1PY -0.11157 -0.06664 -0.04196 0.00129 -0.28763 24 1PZ -0.09239 -0.14948 0.11783 -0.08929 0.20257 25 7 H 1S 0.00464 0.02795 0.00603 -0.28428 -0.27236 26 8 H 1S 0.11414 -0.17804 -0.09158 -0.11142 -0.13532 27 9 H 1S 0.02122 -0.29558 -0.05239 0.08176 0.12641 28 10 C 1S -0.06366 0.02053 -0.01745 0.02971 -0.02587 29 1PX 0.20515 0.13054 -0.18671 -0.00460 -0.06033 30 1PY 0.00278 0.02100 -0.13467 0.43039 0.38976 31 1PZ 0.02520 0.09356 -0.20403 -0.08201 0.05957 32 11 C 1S -0.02744 -0.02140 0.01517 -0.03232 -0.04341 33 1PX 0.13811 -0.11008 -0.10586 -0.15914 0.01867 34 1PY 0.10677 -0.08620 -0.26435 0.25739 -0.12942 35 1PZ 0.09371 -0.08808 0.07949 -0.37954 0.16340 36 12 H 1S 0.09231 0.29308 0.02071 -0.10800 0.09917 37 13 H 1S 0.13037 0.17874 -0.15487 0.09496 -0.07940 38 14 H 1S 0.12408 -0.11253 -0.01181 -0.27499 0.09306 39 15 S 1S 0.07583 -0.00172 0.08340 0.05286 -0.02532 40 1PX 0.04398 0.00837 0.24943 0.12834 -0.11600 41 1PY 0.07960 -0.05561 -0.06334 -0.05538 -0.05337 42 1PZ 0.34080 -0.00671 0.24285 0.13872 -0.02366 43 1D 0 -0.04882 0.00616 -0.04652 -0.01244 0.00824 44 1D+1 -0.01742 0.00051 -0.03382 -0.02083 0.01474 45 1D-1 0.01005 0.00271 0.02945 0.00892 0.02583 46 1D+2 -0.04058 0.00254 -0.05453 -0.01558 0.00856 47 1D-2 -0.00600 0.00170 0.00106 0.00292 0.00699 48 16 O 1S -0.08610 0.05102 0.05628 0.05430 0.03579 49 1PX 0.12491 -0.02942 0.23429 0.11566 -0.12713 50 1PY -0.12793 0.06881 0.09110 0.10321 0.05872 51 1PZ 0.40007 -0.05109 0.28505 0.05783 0.02355 52 17 O 1S 0.20941 -0.04098 0.06802 0.02763 -0.06071 53 1PX -0.03641 0.03002 0.24960 0.14134 -0.10615 54 1PY -0.37225 0.03623 -0.27042 -0.14052 0.12745 55 1PZ 0.02222 0.05646 0.17375 0.10522 0.08061 56 18 H 1S 0.07355 0.09701 -0.20755 0.17880 0.18922 57 19 H 1S 0.01245 -0.01762 -0.18804 0.29784 -0.17261 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43959 -0.43350 -0.42442 1 1 C 1S -0.00164 -0.03049 -0.00689 0.01487 0.00817 2 1PX -0.11072 0.28660 -0.07801 -0.02826 -0.05026 3 1PY -0.03919 0.07564 0.01344 0.31422 0.07617 4 1PZ 0.32508 0.08952 0.24438 -0.01775 0.02519 5 2 C 1S -0.02771 -0.00491 -0.00711 -0.01802 -0.00694 6 1PX -0.25215 -0.22500 -0.18155 -0.06697 -0.02087 7 1PY 0.08999 -0.15416 0.06987 -0.30200 -0.05368 8 1PZ 0.17337 -0.21039 0.14182 0.10425 0.06670 9 3 C 1S 0.02284 -0.05795 -0.00765 0.00238 0.01046 10 1PX -0.08801 0.26404 0.00366 0.03801 -0.01314 11 1PY 0.08960 0.09206 -0.01548 0.34542 0.09005 12 1PZ 0.21231 0.04262 0.10907 -0.05559 -0.02375 13 4 C 1S 0.02278 0.06338 0.00109 0.01127 0.01115 14 1PX -0.14897 -0.27712 -0.01780 0.12003 0.10688 15 1PY 0.06820 -0.04922 -0.01500 -0.28990 -0.06173 16 1PZ 0.27283 -0.08628 -0.15378 0.15390 0.04611 17 5 C 1S -0.03335 0.00309 0.00503 -0.01066 -0.01872 18 1PX -0.22442 0.26399 0.03541 -0.10753 -0.08854 19 1PY -0.01657 0.08004 -0.01535 0.25269 0.05080 20 1PZ 0.25885 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0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848844 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808411 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645509 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621963 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826658 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852581 Mulliken charges: 1 1 C -0.058291 2 C -0.243016 3 C 0.191562 4 C -0.141849 5 C -0.079301 6 C -0.209038 7 H 0.173600 8 H 0.142551 9 H 0.161789 10 C -0.529627 11 C -0.101541 12 H 0.143522 13 H 0.153605 14 H 0.151156 15 S 1.191589 16 O -0.645509 17 O -0.621963 18 H 0.173342 19 H 0.147419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084261 2 C -0.081228 3 C 0.191562 4 C -0.141849 5 C 0.064221 6 C -0.055433 10 C -0.182685 11 C 0.197034 15 S 1.191589 16 O -0.645509 17 O -0.621963 APT charges: 1 1 C -0.058291 2 C -0.243016 3 C 0.191562 4 C -0.141849 5 C -0.079301 6 C -0.209038 7 H 0.173600 8 H 0.142551 9 H 0.161789 10 C -0.529627 11 C -0.101541 12 H 0.143522 13 H 0.153605 14 H 0.151156 15 S 1.191589 16 O -0.645509 17 O -0.621963 18 H 0.173342 19 H 0.147419 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084261 2 C -0.081228 3 C 0.191562 4 C -0.141849 5 C 0.064221 6 C -0.055433 10 C -0.182685 11 C 0.197034 15 S 1.191589 16 O -0.645509 17 O -0.621963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4350 Y= 1.3977 Z= 2.4964 Tot= 2.8939 N-N= 3.410637406183D+02 E-N=-6.107075928917D+02 KE=-3.438852053783D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166862 -0.910265 2 O -1.097433 -1.073443 3 O -1.081523 -0.901348 4 O -1.015903 -1.014802 5 O -0.989778 -1.004423 6 O -0.902945 -0.910542 7 O -0.846329 -0.860947 8 O -0.773041 -0.778210 9 O -0.746389 -0.663300 10 O -0.713350 -0.678468 11 O -0.633009 -0.623532 12 O -0.610611 -0.581180 13 O -0.591279 -0.608804 14 O -0.564085 -0.457052 15 O -0.542220 -0.411931 16 O -0.534578 -0.438558 17 O -0.527150 -0.524028 18 O -0.517152 -0.439439 19 O -0.510295 -0.510802 20 O -0.496228 -0.483930 21 O -0.478661 -0.444156 22 O -0.454128 -0.442686 23 O -0.439585 -0.332730 24 O -0.433495 -0.429669 25 O -0.424417 -0.287642 26 O -0.399866 -0.381511 27 O -0.378286 -0.372104 28 O -0.341872 -0.293161 29 O -0.310620 -0.335596 30 V -0.035488 -0.293160 31 V -0.008114 -0.172529 32 V 0.022684 -0.138812 33 V 0.031834 -0.272274 34 V 0.045123 -0.197247 35 V 0.093204 -0.224310 36 V 0.104198 -0.046638 37 V 0.140915 -0.216701 38 V 0.143101 -0.210923 39 V 0.158647 -0.229726 40 V 0.169274 -0.198194 41 V 0.181676 -0.213849 42 V 0.187305 -0.207658 43 V 0.193698 -0.211945 44 V 0.206805 -0.223437 45 V 0.208165 -0.236786 46 V 0.212825 -0.253299 47 V 0.214343 -0.248385 48 V 0.214700 -0.242240 49 V 0.223186 -0.221080 50 V 0.224967 -0.220856 51 V 0.226751 -0.233531 52 V 0.233118 -0.242221 53 V 0.284582 -0.064585 54 V 0.294017 -0.120917 55 V 0.300060 -0.096017 56 V 0.305206 -0.103165 57 V 0.335986 -0.038826 Total kinetic energy from orbitals=-3.438852053783D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.485 5.274 124.275 19.022 1.581 50.902 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001097 0.000001172 -0.000001014 2 6 0.000001444 0.000001444 0.000001551 3 6 -0.000012521 0.000002072 -0.000003526 4 6 -0.000006316 -0.000010444 -0.000002734 5 6 0.000001299 0.000002270 0.000001556 6 6 -0.000000455 -0.000001816 0.000000240 7 1 -0.000001662 -0.000002148 0.000005878 8 1 -0.000000029 -0.000000034 -0.000000036 9 1 0.000000035 -0.000000343 -0.000000024 10 6 0.000001847 -0.000000462 0.000007426 11 6 0.000010355 -0.000006088 -0.000004416 12 1 0.000000015 -0.000000462 0.000000150 13 1 0.000000072 -0.000000009 0.000000003 14 1 -0.000000808 0.000000932 0.000003503 15 16 0.000010251 -0.000003967 -0.000009634 16 8 -0.000004754 0.000013814 -0.000003594 17 8 0.000000022 -0.000000420 -0.000000940 18 1 -0.000000354 0.000001160 0.000003627 19 1 0.000002654 0.000003327 0.000001982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013814 RMS 0.000004412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2657 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557438 -1.160621 -0.210768 2 6 0 -1.468416 -1.391607 0.562291 3 6 0 -0.530959 -0.325561 0.897283 4 6 0 -0.802655 1.004008 0.369910 5 6 0 -1.974906 1.182524 -0.477608 6 6 0 -2.819991 0.157864 -0.745722 7 1 0 0.876940 -1.618605 1.877928 8 1 0 -3.261094 -1.956641 -0.455058 9 1 0 -1.255979 -2.383491 0.959906 10 6 0 0.648613 -0.611344 1.552278 11 6 0 0.104457 2.022534 0.532649 12 1 0 -2.149234 2.180738 -0.880050 13 1 0 -3.703398 0.289954 -1.366486 14 1 0 0.842465 2.051832 1.327892 15 16 0 2.019349 -0.269558 -0.262500 16 8 0 1.709924 1.146738 -0.421506 17 8 0 1.773678 -1.370206 -1.137716 18 1 0 1.201970 0.137012 2.108324 19 1 0 0.039172 2.945401 -0.031635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355339 0.000000 3 C 2.455956 1.458595 0.000000 4 C 2.846414 2.493836 1.455917 0.000000 5 C 2.429172 2.822069 2.499926 1.457508 0.000000 6 C 1.446898 2.436907 2.858817 2.455655 1.354984 7 H 4.045659 2.698727 2.148444 3.460240 4.639818 8 H 1.090164 2.137278 3.455848 3.935726 3.392513 9 H 2.135342 1.089523 2.182808 3.468248 3.911492 10 C 3.699838 2.463878 1.379159 2.472556 3.771108 11 C 4.215546 3.759144 2.459728 1.373583 2.459672 12 H 3.432091 3.912226 3.472645 2.181827 1.090312 13 H 2.180155 3.397495 3.945615 3.455323 2.138801 14 H 4.924091 4.217059 2.779157 2.173036 3.457327 15 S 4.663008 3.755499 2.802196 3.160002 4.255453 16 O 4.855789 4.184840 2.988046 2.638136 3.685431 17 O 4.434154 3.660827 3.247130 3.814095 4.583018 18 H 4.603823 3.443524 2.164171 2.791467 4.227610 19 H 4.861469 4.629817 3.447771 2.153814 2.713510 6 7 8 9 10 6 C 0.000000 7 H 4.868952 0.000000 8 H 2.179493 4.762396 0.000000 9 H 3.437119 2.444823 2.490945 0.000000 10 C 4.231276 1.082939 4.596197 2.668123 0.000000 11 C 3.696434 3.957828 5.304369 4.631025 2.876293 12 H 2.135410 5.585623 4.305201 5.001553 4.641109 13 H 1.087752 5.928602 2.464452 4.306886 5.317097 14 H 4.615255 3.711582 6.007160 4.920465 2.679633 15 S 4.882152 2.776051 5.546747 4.085433 2.299816 16 O 4.647915 3.691664 5.860298 4.813252 2.848342 17 O 4.857001 3.155939 5.114573 3.821726 3.012924 18 H 4.931753 1.800255 5.556370 3.703149 1.084171 19 H 4.056488 5.017812 5.924614 5.572940 3.940892 11 12 13 14 15 11 C 0.000000 12 H 2.664558 0.000000 13 H 4.594378 2.495418 0.000000 14 H 1.085323 3.720469 5.570347 0.000000 15 S 3.090753 4.874669 5.855055 3.050124 0.000000 16 O 2.062754 4.021507 5.561575 2.152225 1.458396 17 O 4.133655 5.297625 5.727724 4.319343 1.427509 18 H 2.691186 4.933332 6.013346 2.098775 2.540515 19 H 1.083680 2.468529 4.779127 1.814403 3.782903 16 17 18 19 16 O 0.000000 17 O 2.617637 0.000000 18 H 2.770849 3.624270 0.000000 19 H 2.485679 4.780836 3.717334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663739 0.8141497 0.6909662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4294291778 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -8.225468 -7.432754 -0.398339 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557942193075E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148507 0.000236746 -0.000062581 2 6 0.000202123 0.000173866 0.000191224 3 6 -0.000363551 0.000148947 -0.000566258 4 6 -0.000164961 -0.000782806 -0.000288258 5 6 0.000408921 0.000045706 0.000200406 6 6 -0.000026475 -0.000191952 0.000126461 7 1 0.000038840 -0.000010699 -0.000066816 8 1 0.000001580 0.000005513 0.000007576 9 1 0.000002012 0.000007886 0.000004966 10 6 0.001598960 0.000012406 -0.001408754 11 6 0.002415124 -0.000875152 -0.001284138 12 1 0.000023011 -0.000004213 0.000007369 13 1 0.000003358 0.000014419 0.000013792 14 1 -0.000188261 0.000064702 0.000010334 15 16 -0.001189724 -0.000229396 0.001929684 16 8 -0.002413922 0.001288255 0.001131581 17 8 -0.000260849 0.000300706 0.000123745 18 1 -0.000097392 -0.000088085 0.000046866 19 1 0.000159712 -0.000116849 -0.000117199 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415124 RMS 0.000709483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003068 at pt 43 Maximum DWI gradient std dev = 0.072130956 at pt 42 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.26563 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558097 -1.159261 -0.210824 2 6 0 -1.467676 -1.390329 0.563334 3 6 0 -0.531809 -0.324988 0.893749 4 6 0 -0.801837 0.999576 0.367726 5 6 0 -1.972421 1.182332 -0.476349 6 6 0 -2.819955 0.157243 -0.744735 7 1 0 0.883008 -1.618980 1.867510 8 1 0 -3.260934 -1.956323 -0.454301 9 1 0 -1.255776 -2.382358 0.960615 10 6 0 0.660271 -0.611128 1.538953 11 6 0 0.122505 2.013329 0.520909 12 1 0 -2.146982 2.180448 -0.878713 13 1 0 -3.703249 0.291623 -1.365048 14 1 0 0.837419 2.053735 1.337292 15 16 0 2.015276 -0.269364 -0.256135 16 8 0 1.694264 1.153382 -0.413652 17 8 0 1.771950 -1.368300 -1.136990 18 1 0 1.198168 0.134814 2.113599 19 1 0 0.060061 2.932674 -0.050189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357103 0.000000 3 C 2.453963 1.456013 0.000000 4 C 2.842489 2.488625 1.450547 0.000000 5 C 2.428286 2.820335 2.494904 1.454692 0.000000 6 C 1.444580 2.436120 2.855310 2.453548 1.356891 7 H 4.046235 2.697939 2.150426 3.456138 4.636216 8 H 1.090216 2.138155 3.453494 3.931950 3.392920 9 H 2.136416 1.089429 2.182056 3.463388 3.909662 10 C 3.704059 2.467214 1.385358 2.470607 3.769483 11 C 4.217391 3.757043 2.456597 1.380423 2.464507 12 H 3.430560 3.910422 3.468085 2.181165 1.090231 13 H 2.179144 3.397853 3.942132 3.452810 2.139840 14 H 4.924381 4.215928 2.780259 2.176802 3.455985 15 S 4.659367 3.749539 2.795168 3.152068 4.249428 16 O 4.844793 4.174067 2.974941 2.620062 3.667334 17 O 4.432920 3.658792 3.243409 3.807280 4.578480 18 H 4.602944 3.440365 2.166165 2.792115 4.225844 19 H 4.860502 4.625878 3.442920 2.157403 2.715933 6 7 8 9 10 6 C 0.000000 7 H 4.867312 0.000000 8 H 2.178526 4.762024 0.000000 9 H 3.435760 2.445323 2.490814 0.000000 10 C 4.232918 1.083202 4.599832 2.672632 0.000000 11 C 3.702025 3.947831 5.306302 4.627642 2.865900 12 H 2.136400 5.581955 4.305100 4.999657 4.638821 13 H 1.087682 5.927359 2.465433 4.306855 5.318691 14 H 4.616049 3.711070 6.007235 4.919580 2.678347 15 S 4.878543 2.759231 5.542878 4.079828 2.274902 16 O 4.634661 3.680737 5.850291 4.805497 2.827597 17 O 4.854558 3.143259 5.112901 3.820390 2.994963 18 H 4.931115 1.798799 5.554328 3.699644 1.084427 19 H 4.059545 5.007231 5.924071 5.568008 3.929906 11 12 13 14 15 11 C 0.000000 12 H 2.671599 0.000000 13 H 4.599728 2.495225 0.000000 14 H 1.085917 3.719325 5.570040 0.000000 15 S 3.065463 4.869658 5.852001 3.053382 0.000000 16 O 2.020727 4.003287 5.548056 2.147236 1.466992 17 O 4.111534 5.293235 5.725832 4.325013 1.429256 18 H 2.687477 4.932400 6.012442 2.101202 2.539028 19 H 1.084088 2.474537 4.781894 1.817119 3.757437 16 17 18 19 16 O 0.000000 17 O 2.624525 0.000000 18 H 2.769583 3.626969 0.000000 19 H 2.443073 4.755006 3.715547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746178 0.8172505 0.6928620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7622735781 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= 0.000219 -0.000119 -0.000104 Rot= 1.000000 0.000021 0.000000 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620299306678E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292868 0.000484820 -0.000111567 2 6 0.000356773 0.000407276 0.000397362 3 6 -0.000607817 0.000238903 -0.001195960 4 6 -0.000142271 -0.001575870 -0.000675581 5 6 0.000834363 0.000042490 0.000467248 6 6 -0.000044386 -0.000357456 0.000291978 7 1 0.000120745 -0.000008031 -0.000212927 8 1 0.000006856 0.000008730 0.000014626 9 1 0.000005513 0.000023674 0.000013709 10 6 0.003635324 0.000086871 -0.003607569 11 6 0.005654278 -0.002424237 -0.003249253 12 1 0.000051883 -0.000007631 0.000027310 13 1 0.000005728 0.000036387 0.000029683 14 1 -0.000307058 0.000100818 0.000105994 15 16 -0.002922971 -0.000319406 0.004737591 16 8 -0.005977207 0.003000292 0.002950575 17 8 -0.000642751 0.000669958 0.000280959 18 1 -0.000170698 -0.000134712 0.000109701 19 1 0.000436563 -0.000272876 -0.000373877 ------------------------------------------------------------------- Cartesian Forces: Max 0.005977207 RMS 0.001714174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004406 at pt 68 Maximum DWI gradient std dev = 0.039648447 at pt 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 0.53120 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558898 -1.157802 -0.211062 2 6 0 -1.466836 -1.388957 0.564498 3 6 0 -0.533248 -0.324286 0.890041 4 6 0 -0.801615 0.994854 0.365570 5 6 0 -1.969986 1.182246 -0.474825 6 6 0 -2.820023 0.156314 -0.743766 7 1 0 0.888000 -1.619097 1.858453 8 1 0 -3.260601 -1.956159 -0.453787 9 1 0 -1.255476 -2.381243 0.961140 10 6 0 0.672059 -0.610728 1.526025 11 6 0 0.141132 2.004261 0.509218 12 1 0 -2.144922 2.180102 -0.877423 13 1 0 -3.702962 0.293139 -1.363946 14 1 0 0.830683 2.057081 1.347232 15 16 0 2.011538 -0.269591 -0.250007 16 8 0 1.678764 1.161028 -0.405817 17 8 0 1.770264 -1.366806 -1.136389 18 1 0 1.193195 0.132331 2.119969 19 1 0 0.078806 2.921077 -0.066904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359237 0.000000 3 C 2.451618 1.452959 0.000000 4 C 2.838041 2.482871 1.444722 0.000000 5 C 2.427388 2.818588 2.489320 1.451368 0.000000 6 C 1.441825 2.435268 2.851252 2.451070 1.359201 7 H 4.046825 2.696764 2.152743 3.451990 4.632471 8 H 1.090265 2.139209 3.450701 3.927651 3.393482 9 H 2.137703 1.089325 2.181224 3.458139 3.907809 10 C 3.708886 2.470839 1.392584 2.469062 3.768097 11 C 4.219906 3.755337 2.453966 1.388636 2.469994 12 H 3.428850 3.908596 3.463146 2.180440 1.090140 13 H 2.177901 3.398323 3.938116 3.449847 2.141087 14 H 4.924734 4.215027 2.782129 2.180913 3.453835 15 S 4.656106 3.743727 2.789022 3.145090 4.243926 16 O 4.834530 4.163980 2.962837 2.602870 3.649464 17 O 4.431880 3.656819 3.240284 3.801037 4.574364 18 H 4.601776 3.436506 2.168370 2.793050 4.223860 19 H 4.859579 4.622129 3.438421 2.161599 2.717992 6 7 8 9 10 6 C 0.000000 7 H 4.865497 0.000000 8 H 2.177324 4.761403 0.000000 9 H 3.434197 2.445511 2.490631 0.000000 10 C 4.234966 1.083488 4.603874 2.677537 0.000000 11 C 3.708547 3.937889 5.308870 4.624651 2.855512 12 H 2.137602 5.578310 4.304982 4.997729 4.636882 13 H 1.087624 5.925996 2.466458 4.306801 5.320687 14 H 4.616583 3.711996 6.007360 4.919334 2.678495 15 S 4.875364 2.743922 5.539088 4.074228 2.250526 16 O 4.621985 3.671691 5.840932 4.798543 2.807950 17 O 4.852297 3.132271 5.111056 3.818876 2.977609 18 H 4.930261 1.796951 5.551785 3.695528 1.084661 19 H 4.062667 4.997497 5.923576 5.563432 3.919569 11 12 13 14 15 11 C 0.000000 12 H 2.679503 0.000000 13 H 4.605838 2.494959 0.000000 14 H 1.086525 3.717318 5.569193 0.000000 15 S 3.040600 4.865266 5.849191 3.059248 0.000000 16 O 1.978040 3.985160 5.534818 2.143673 1.477053 17 O 4.089766 5.289263 5.723933 4.332920 1.431002 18 H 2.684302 4.931607 6.011312 2.105517 2.539293 19 H 1.084598 2.480111 4.784364 1.819777 3.734882 16 17 18 19 16 O 0.000000 17 O 2.632879 0.000000 18 H 2.770124 3.631017 0.000000 19 H 2.402603 4.731888 3.715021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823320 0.8201774 0.6945931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0695769953 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= 0.000157 -0.000095 -0.000060 Rot= 1.000000 0.000016 0.000009 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746235485497E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.41D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000529491 0.000841268 -0.000224638 2 6 0.000574274 0.000758216 0.000706357 3 6 -0.001081270 0.000368892 -0.002069800 4 6 -0.000245948 -0.002679520 -0.001196730 5 6 0.001370999 0.000057746 0.000914930 6 6 -0.000095778 -0.000663246 0.000510767 7 1 0.000196134 -0.000001914 -0.000363093 8 1 0.000019319 0.000008058 0.000017315 9 1 0.000013672 0.000044962 0.000019488 10 6 0.006362295 0.000262152 -0.006492357 11 6 0.010216452 -0.004575455 -0.005962331 12 1 0.000087303 -0.000015592 0.000053338 13 1 0.000014038 0.000062349 0.000040336 14 1 -0.000487202 0.000188689 0.000278789 15 16 -0.004943405 -0.000768303 0.008338270 16 8 -0.010784573 0.005804823 0.005427181 17 8 -0.001154131 0.000964754 0.000420586 18 1 -0.000292722 -0.000189339 0.000242883 19 1 0.000760033 -0.000468539 -0.000661290 ------------------------------------------------------------------- Cartesian Forces: Max 0.010784573 RMS 0.003083912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004737 at pt 68 Maximum DWI gradient std dev = 0.017414623 at pt 11 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 0.79681 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559844 -1.156258 -0.211458 2 6 0 -1.465906 -1.387526 0.565776 3 6 0 -0.535187 -0.323586 0.886225 4 6 0 -0.801909 0.989954 0.363373 5 6 0 -1.967590 1.182281 -0.473074 6 6 0 -2.820185 0.155114 -0.742807 7 1 0 0.892127 -1.619030 1.850564 8 1 0 -3.260126 -1.956126 -0.453486 9 1 0 -1.255134 -2.380187 0.961505 10 6 0 0.683842 -0.610200 1.513587 11 6 0 0.160279 1.995300 0.497586 12 1 0 -2.143032 2.179725 -0.876199 13 1 0 -3.702557 0.294530 -1.363147 14 1 0 0.822531 2.061550 1.357273 15 16 0 2.008129 -0.270175 -0.244119 16 8 0 1.663397 1.169562 -0.398021 17 8 0 1.768613 -1.365637 -1.135882 18 1 0 1.187355 0.129605 2.126982 19 1 0 0.095730 2.910556 -0.081903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361718 0.000000 3 C 2.448976 1.449446 0.000000 4 C 2.833195 2.476747 1.438716 0.000000 5 C 2.426515 2.816879 2.483367 1.447565 0.000000 6 C 1.438682 2.434378 2.846772 2.448270 1.361891 7 H 4.047492 2.695291 2.155307 3.447941 4.628674 8 H 1.090303 2.140426 3.447507 3.922942 3.394206 9 H 2.139184 1.089220 2.180274 3.452684 3.905994 10 C 3.714224 2.474672 1.400629 2.467984 3.766949 11 C 4.223048 3.754017 2.451927 1.398049 2.476087 12 H 3.427010 3.906799 3.458016 2.179611 1.090039 13 H 2.176458 3.398921 3.933697 3.446482 2.142531 14 H 4.925004 4.214207 2.784629 2.185169 3.450806 15 S 4.653233 3.738091 2.783700 3.138994 4.238914 16 O 4.824936 4.154533 2.951703 2.586448 3.631785 17 O 4.431020 3.654892 3.237636 3.795281 4.570603 18 H 4.600353 3.432033 2.170717 2.794225 4.221623 19 H 4.858790 4.618627 3.434386 2.166273 2.719787 6 7 8 9 10 6 C 0.000000 7 H 4.863580 0.000000 8 H 2.175911 4.760618 0.000000 9 H 3.432464 2.445509 2.490385 0.000000 10 C 4.237360 1.083824 4.608229 2.682774 0.000000 11 C 3.715915 3.928045 5.312013 4.622067 2.845172 12 H 2.139014 5.574762 4.304864 4.995830 4.635297 13 H 1.087584 5.924590 2.467526 4.306738 5.323028 14 H 4.616732 3.714142 6.007384 4.919588 2.679909 15 S 4.872594 2.729939 5.535411 4.068730 2.226854 16 O 4.609825 3.664319 5.832159 4.792374 2.789502 17 O 4.850181 3.122707 5.109066 3.817249 2.960929 18 H 4.929170 1.794795 5.548800 3.690954 1.084938 19 H 4.065934 4.988570 5.923212 5.559271 3.909883 11 12 13 14 15 11 C 0.000000 12 H 2.688222 0.000000 13 H 4.612640 2.494633 0.000000 14 H 1.087211 3.714422 5.567716 0.000000 15 S 3.016132 4.861447 5.846627 3.067090 0.000000 16 O 1.934767 3.967113 5.521830 2.140971 1.488411 17 O 4.068275 5.285640 5.722019 4.342408 1.432707 18 H 2.681536 4.930879 6.009945 2.111388 2.540790 19 H 1.085204 2.485373 4.786665 1.822163 3.714920 16 17 18 19 16 O 0.000000 17 O 2.642488 0.000000 18 H 2.771961 3.635917 0.000000 19 H 2.364016 4.711182 3.715442 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895288 0.8229361 0.6961688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3542301815 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= 0.000107 -0.000074 -0.000028 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954657441923E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000878711 0.001312739 -0.000410094 2 6 0.000863692 0.001199730 0.001130253 3 6 -0.001801550 0.000458914 -0.003164128 4 6 -0.000518362 -0.004032347 -0.001888981 5 6 0.002009597 0.000126383 0.001543845 6 6 -0.000188474 -0.001134482 0.000785665 7 1 0.000262519 0.000007539 -0.000512675 8 1 0.000039140 0.000003030 0.000014686 9 1 0.000024043 0.000068139 0.000020760 10 6 0.009680113 0.000503324 -0.009871138 11 6 0.016043906 -0.007233398 -0.009332627 12 1 0.000127145 -0.000026907 0.000080947 13 1 0.000029092 0.000091213 0.000043627 14 1 -0.000749679 0.000339328 0.000497315 15 16 -0.007089820 -0.001724670 0.012588483 16 8 -0.016696163 0.009814713 0.008454084 17 8 -0.001783843 0.001166013 0.000540559 18 1 -0.000464648 -0.000261965 0.000429334 19 1 0.001092004 -0.000677296 -0.000949915 ------------------------------------------------------------------- Cartesian Forces: Max 0.016696163 RMS 0.004782496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003861 at pt 69 Maximum DWI gradient std dev = 0.009328292 at pt 15 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 1.06245 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560919 -1.154656 -0.211967 2 6 0 -1.464908 -1.386071 0.567151 3 6 0 -0.537444 -0.323031 0.882373 4 6 0 -0.802563 0.985053 0.361070 5 6 0 -1.965233 1.182437 -0.471147 6 6 0 -2.820422 0.153703 -0.741847 7 1 0 0.895678 -1.618880 1.843467 8 1 0 -3.259540 -1.956195 -0.453348 9 1 0 -1.254794 -2.379217 0.961737 10 6 0 0.695510 -0.609601 1.501605 11 6 0 0.179822 1.986390 0.485994 12 1 0 -2.141273 2.179336 -0.875062 13 1 0 -3.702051 0.295829 -1.362602 14 1 0 0.813226 2.066899 1.366950 15 16 0 2.004997 -0.271055 -0.238415 16 8 0 1.648124 1.178865 -0.390271 17 8 0 1.766976 -1.364710 -1.135442 18 1 0 1.180982 0.126654 2.134187 19 1 0 0.111077 2.900990 -0.095382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364485 0.000000 3 C 2.446146 1.445548 0.000000 4 C 2.828170 2.470506 1.432875 0.000000 5 C 2.425699 2.815248 2.477303 1.443381 0.000000 6 C 1.435241 2.433474 2.842068 2.445265 1.364888 7 H 4.048256 2.693613 2.157954 3.444124 4.624892 8 H 1.090322 2.141766 3.444007 3.918030 3.395079 9 H 2.140817 1.089121 2.179172 3.447264 3.904262 10 C 3.719912 2.478612 1.409165 2.467380 3.765993 11 C 4.226699 3.753028 2.450513 1.408319 2.482684 12 H 3.425098 3.905071 3.452925 2.178642 1.089929 13 H 2.174867 3.399639 3.929076 3.442834 2.144132 14 H 4.925063 4.213381 2.787632 2.189282 3.446840 15 S 4.650704 3.732619 2.779006 3.133622 4.234328 16 O 4.815927 4.145663 2.941432 2.570592 3.614264 17 O 4.430305 3.652993 3.235278 3.789917 4.567125 18 H 4.598698 3.427050 2.173072 2.795576 4.219137 19 H 4.858129 4.615363 3.430874 2.171152 2.721340 6 7 8 9 10 6 C 0.000000 7 H 4.861614 0.000000 8 H 2.174334 4.759724 0.000000 9 H 3.430608 2.445423 2.490064 0.000000 10 C 4.239986 1.084242 4.612762 2.688250 0.000000 11 C 3.723949 3.918310 5.315596 4.619847 2.834884 12 H 2.140602 5.571348 4.304763 4.994005 4.634010 13 H 1.087570 5.923183 2.468638 4.306680 5.325601 14 H 4.616355 3.717369 6.007179 4.920250 2.682469 15 S 4.870167 2.716883 5.531840 4.063368 2.203869 16 O 4.598093 3.658297 5.823895 4.786942 2.772233 17 O 4.848165 3.114107 5.106953 3.815558 2.944868 18 H 4.927832 1.792430 5.545434 3.686060 1.085317 19 H 4.069298 4.980357 5.922960 5.555510 3.900791 11 12 13 14 15 11 C 0.000000 12 H 2.697626 0.000000 13 H 4.619983 2.494258 0.000000 14 H 1.088009 3.710569 5.565507 0.000000 15 S 2.992004 4.858116 5.844276 3.076287 0.000000 16 O 1.890992 3.949114 5.509043 2.138571 1.500895 17 O 4.046972 5.282279 5.720074 4.352878 1.434362 18 H 2.679082 4.930159 6.008341 2.118596 2.542914 19 H 1.085918 2.490335 4.788806 1.824043 3.697196 16 17 18 19 16 O 0.000000 17 O 2.653145 0.000000 18 H 2.774573 3.641158 0.000000 19 H 2.327056 4.692539 3.716533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962583 0.8255547 0.6976077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6211543318 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125949105296E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001317986 0.001845727 -0.000636101 2 6 0.001194183 0.001666361 0.001634773 3 6 -0.002622904 0.000379800 -0.004345525 4 6 -0.000876430 -0.005397265 -0.002759030 5 6 0.002684543 0.000264953 0.002290255 6 6 -0.000313966 -0.001713814 0.001101679 7 1 0.000327902 0.000014862 -0.000663772 8 1 0.000063729 -0.000006033 0.000007722 9 1 0.000032034 0.000088148 0.000018128 10 6 0.013208462 0.000755532 -0.013399616 11 6 0.022593203 -0.010193622 -0.013070398 12 1 0.000167183 -0.000038783 0.000106376 13 1 0.000049909 0.000121460 0.000039648 14 1 -0.001068173 0.000534257 0.000705078 15 16 -0.009173675 -0.003102176 0.017150496 16 8 -0.023199295 0.014693361 0.011752365 17 8 -0.002491833 0.001310269 0.000656424 18 1 -0.000655895 -0.000349881 0.000620837 19 1 0.001399008 -0.000873156 -0.001209340 ------------------------------------------------------------------- Cartesian Forces: Max 0.023199295 RMS 0.006660379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001575 at pt 71 Maximum DWI gradient std dev = 0.005949543 at pt 12 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 1.32810 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562098 -1.153029 -0.212536 2 6 0 -1.463880 -1.384628 0.568600 3 6 0 -0.539800 -0.322749 0.878557 4 6 0 -0.803375 0.980338 0.358608 5 6 0 -1.962929 1.182701 -0.469097 6 6 0 -2.820710 0.152163 -0.740872 7 1 0 0.898967 -1.618731 1.836757 8 1 0 -3.258875 -1.956342 -0.453323 9 1 0 -1.254502 -2.378352 0.961878 10 6 0 0.706964 -0.608979 1.489981 11 6 0 0.199630 1.977426 0.474396 12 1 0 -2.139613 2.178956 -0.874007 13 1 0 -3.701464 0.297076 -1.362252 14 1 0 0.803078 2.072855 1.375830 15 16 0 2.002075 -0.272158 -0.232821 16 8 0 1.632892 1.188795 -0.382558 17 8 0 1.765329 -1.363929 -1.135038 18 1 0 1.174429 0.123506 2.141140 19 1 0 0.125152 2.892184 -0.107603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367441 0.000000 3 C 2.443264 1.441383 0.000000 4 C 2.823219 2.464433 1.427534 0.000000 5 C 2.424966 2.813725 2.471406 1.438963 0.000000 6 C 1.431623 2.432578 2.837366 2.442207 1.368086 7 H 4.049130 2.691853 2.160502 3.440647 4.621194 8 H 1.090315 2.143172 3.440334 3.913157 3.396073 9 H 2.142539 1.089033 2.177899 3.442128 3.902648 10 C 3.725765 2.482567 1.417811 2.467196 3.765161 11 C 4.230693 3.752273 2.449675 1.419017 2.489664 12 H 3.423179 3.903442 3.448102 2.177512 1.089813 13 H 2.173202 3.400456 3.924478 3.439060 2.145825 14 H 4.924799 4.212471 2.790971 2.192949 3.441936 15 S 4.648442 3.727292 2.774680 3.128751 4.230095 16 O 4.807388 4.137294 2.931854 2.555029 3.596867 17 O 4.429685 3.651109 3.232993 3.784812 4.563848 18 H 4.596843 3.421700 2.175280 2.797015 4.216427 19 H 4.857578 4.612309 3.427895 2.175929 2.722699 6 7 8 9 10 6 C 0.000000 7 H 4.859654 0.000000 8 H 2.172663 4.758791 0.000000 9 H 3.428684 2.445376 2.489658 0.000000 10 C 4.242703 1.084767 4.617325 2.693868 0.000000 11 C 3.732414 3.908638 5.319440 4.617894 2.824587 12 H 2.142313 5.568091 4.304696 4.992289 4.632928 13 H 1.087585 5.921820 2.469803 4.306637 5.328266 14 H 4.615336 3.721486 6.006637 4.921202 2.685982 15 S 4.868000 2.704304 5.528353 4.058158 2.181469 16 O 4.586672 3.653247 5.816036 4.782163 2.756036 17 O 4.846200 3.105974 5.104734 3.813855 2.929302 18 H 4.926252 1.789950 5.541768 3.680986 1.085848 19 H 4.072695 4.972693 5.922783 5.552097 3.892161 11 12 13 14 15 11 C 0.000000 12 H 2.707557 0.000000 13 H 4.627677 2.493840 0.000000 14 H 1.088963 3.705733 5.562499 0.000000 15 S 2.968096 4.855169 5.842089 3.086169 0.000000 16 O 1.846767 3.931124 5.496391 2.135903 1.514299 17 O 4.025710 5.279085 5.718076 4.363699 1.435969 18 H 2.676806 4.929388 6.006516 2.126867 2.545042 19 H 1.086761 2.495041 4.790796 1.825228 3.681247 16 17 18 19 16 O 0.000000 17 O 2.664613 0.000000 18 H 2.777424 3.646227 0.000000 19 H 2.291378 4.675500 3.717984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026181 0.8280730 0.6989378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8770382102 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166392398315E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.23D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001781959 0.002342407 -0.000837888 2 6 0.001493616 0.002066693 0.002144614 3 6 -0.003279352 0.000033794 -0.005419470 4 6 -0.001123418 -0.006456457 -0.003757118 5 6 0.003287210 0.000459539 0.003036900 6 6 -0.000448007 -0.002272596 0.001429549 7 1 0.000402896 0.000015502 -0.000821190 8 1 0.000088326 -0.000017585 -0.000001023 9 1 0.000032604 0.000100322 0.000014063 10 6 0.016412533 0.000961099 -0.016684395 11 6 0.028959889 -0.013181628 -0.016739065 12 1 0.000202252 -0.000047505 0.000127223 13 1 0.000073666 0.000151315 0.000031178 14 1 -0.001388894 0.000733372 0.000835391 15 16 -0.011033139 -0.004631267 0.021594697 16 8 -0.029507376 0.019757545 0.014916499 17 8 -0.003218349 0.001463963 0.000785752 18 1 -0.000821734 -0.000443307 0.000758133 19 1 0.001649236 -0.001035207 -0.001413849 ------------------------------------------------------------------- Cartesian Forces: Max 0.029507376 RMS 0.008485403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003290 at pt 27 Maximum DWI gradient std dev = 0.004625998 at pt 12 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.59376 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563351 -1.151414 -0.213112 2 6 0 -1.462863 -1.383234 0.570094 3 6 0 -0.542052 -0.322821 0.874824 4 6 0 -0.804140 0.975950 0.355943 5 6 0 -1.960698 1.183058 -0.466974 6 6 0 -2.821031 0.150580 -0.739873 7 1 0 0.902273 -1.618646 1.830073 8 1 0 -3.258162 -1.956544 -0.453367 9 1 0 -1.254298 -2.377599 0.961968 10 6 0 0.718140 -0.608369 1.478588 11 6 0 0.219572 1.968301 0.462743 12 1 0 -2.138029 2.178606 -0.873012 13 1 0 -3.700813 0.298309 -1.362038 14 1 0 0.792408 2.079145 1.383564 15 16 0 1.999285 -0.273415 -0.227252 16 8 0 1.617657 1.199213 -0.374869 17 8 0 1.763648 -1.363199 -1.134638 18 1 0 1.168000 0.120191 2.147478 19 1 0 0.138228 2.883943 -0.118832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370483 0.000000 3 C 2.440455 1.437091 0.000000 4 C 2.818567 2.458765 1.422931 0.000000 5 C 2.424334 2.812331 2.465898 1.434473 0.000000 6 C 1.427958 2.431710 2.832861 2.439241 1.371370 7 H 4.050118 2.690137 2.162808 3.437562 4.617637 8 H 1.090284 2.144587 3.436626 3.908545 3.397160 9 H 2.144286 1.088957 2.176465 3.437470 3.901174 10 C 3.731612 2.486475 1.426237 2.467334 3.764386 11 C 4.234862 3.751653 2.449310 1.429739 2.496909 12 H 3.421315 3.901936 3.443720 2.176228 1.089691 13 H 2.171531 3.401343 3.920093 3.435312 2.147538 14 H 4.924125 4.211420 2.794466 2.195908 3.436140 15 S 4.646367 3.722087 2.770452 3.124136 4.226139 16 O 4.799212 4.129357 2.922783 2.539495 3.579577 17 O 4.429107 3.649231 3.230569 3.779813 4.560697 18 H 4.594817 3.416119 2.177197 2.798439 4.213526 19 H 4.857110 4.609437 3.425415 2.180345 2.723913 6 7 8 9 10 6 C 0.000000 7 H 4.857754 0.000000 8 H 2.170977 4.757887 0.000000 9 H 3.426748 2.445488 2.489162 0.000000 10 C 4.245386 1.085406 4.621797 2.699553 0.000000 11 C 3.741077 3.898957 5.323373 4.616098 2.814204 12 H 2.144086 5.565000 4.304679 4.990704 4.631949 13 H 1.087626 5.920531 2.471029 4.306614 5.330888 14 H 4.613598 3.726272 6.005682 4.922329 2.690219 15 S 4.866004 2.691777 5.524925 4.053102 2.159494 16 O 4.575457 3.648818 5.808491 4.777953 2.740764 17 O 4.844239 3.097859 5.102427 3.812186 2.914070 18 H 4.924438 1.787431 5.537881 3.675856 1.086548 19 H 4.076049 4.965411 5.922642 5.548971 3.883850 11 12 13 14 15 11 C 0.000000 12 H 2.717857 0.000000 13 H 4.635527 2.493383 0.000000 14 H 1.090110 3.699931 5.558664 0.000000 15 S 2.944277 4.852502 5.840011 3.096098 0.000000 16 O 1.802147 3.913123 5.483817 2.132465 1.528419 17 O 4.004334 5.275975 5.716000 4.374287 1.437534 18 H 2.674577 4.928515 6.004479 2.135916 2.546626 19 H 1.087771 2.499526 4.792630 1.825608 3.666633 16 17 18 19 16 O 0.000000 17 O 2.676661 0.000000 18 H 2.780057 3.650689 0.000000 19 H 2.256675 4.659621 3.719532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087258 0.8305325 0.7001887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1287713806 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= 0.000026 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215818212878E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.35D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.53D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002194818 0.002711016 -0.000951138 2 6 0.001688039 0.002321784 0.002579301 3 6 -0.003543634 -0.000573695 -0.006238873 4 6 -0.001071389 -0.007001197 -0.004791392 5 6 0.003721196 0.000675807 0.003664648 6 6 -0.000563345 -0.002677253 0.001739073 7 1 0.000493384 0.000006906 -0.000984842 8 1 0.000107789 -0.000029262 -0.000008383 9 1 0.000022508 0.000102290 0.000011921 10 6 0.018852734 0.001075162 -0.019418454 11 6 0.034225456 -0.015896335 -0.019899336 12 1 0.000228102 -0.000050102 0.000143302 13 1 0.000096662 0.000179133 0.000022558 14 1 -0.001653593 0.000894379 0.000845361 15 16 -0.012577237 -0.006006196 0.025549706 16 8 -0.034820210 0.024252233 0.017539728 17 8 -0.003905092 0.001695701 0.000943672 18 1 -0.000924540 -0.000530272 0.000801442 19 1 0.001817988 -0.001150100 -0.001548295 ------------------------------------------------------------------- Cartesian Forces: Max 0.034820210 RMS 0.010029419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005432 at pt 28 Maximum DWI gradient std dev = 0.003865009 at pt 25 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.85943 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564654 -1.149841 -0.213648 2 6 0 -1.461898 -1.381918 0.571613 3 6 0 -0.544042 -0.323280 0.871184 4 6 0 -0.804688 0.971958 0.353044 5 6 0 -1.958555 1.183491 -0.464815 6 6 0 -2.821367 0.149026 -0.738835 7 1 0 0.905816 -1.618668 1.823129 8 1 0 -3.257433 -1.956786 -0.453442 9 1 0 -1.254221 -2.376963 0.962049 10 6 0 0.729022 -0.607800 1.467290 11 6 0 0.239519 1.958942 0.451002 12 1 0 -2.136504 2.178305 -0.872046 13 1 0 -3.700110 0.299562 -1.361901 14 1 0 0.781507 2.085534 1.389906 15 16 0 1.996556 -0.274769 -0.221623 16 8 0 1.602409 1.209991 -0.367207 17 8 0 1.761907 -1.362438 -1.134213 18 1 0 1.161925 0.116724 2.152943 19 1 0 0.150486 2.876125 -0.129289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373523 0.000000 3 C 2.437814 1.432800 0.000000 4 C 2.814365 2.453656 1.419172 0.000000 5 C 2.423815 2.811081 2.460915 1.430052 0.000000 6 C 1.424351 2.430889 2.828682 2.436475 1.374646 7 H 4.051225 2.688571 2.164790 3.434868 4.614261 8 H 1.090232 2.145963 3.432997 3.904346 3.398317 9 H 2.146002 1.088891 2.174908 3.433401 3.899854 10 C 3.737333 2.490306 1.434219 2.467681 3.763619 11 C 4.239066 3.751095 2.449298 1.440175 2.504311 12 H 3.419555 3.900569 3.439872 2.174823 1.089568 13 H 2.169911 3.402270 3.916039 3.431708 2.149211 14 H 4.922990 4.210190 2.797953 2.197988 3.429521 15 S 4.644400 3.716975 2.766084 3.119541 4.222389 16 O 4.791326 4.121814 2.914067 2.523795 3.562400 17 O 4.428517 3.647346 3.227827 3.774751 4.557596 18 H 4.592638 3.410422 2.178723 2.799755 4.210468 19 H 4.856697 4.606732 3.423377 2.184229 2.725003 6 7 8 9 10 6 C 0.000000 7 H 4.855955 0.000000 8 H 2.169342 4.757073 0.000000 9 H 3.424846 2.445861 2.488578 0.000000 10 C 4.247945 1.086154 4.626100 2.705265 0.000000 11 C 3.749738 3.889213 5.327253 4.614380 2.803680 12 H 2.145870 5.562076 4.304729 4.989268 4.630996 13 H 1.087686 5.919339 2.472320 4.306611 5.333370 14 H 4.611107 3.731521 6.004276 4.923529 2.694958 15 S 4.864102 2.678954 5.521533 4.048192 2.137752 16 O 4.564378 3.644739 5.801205 4.774254 2.726271 17 O 4.842235 3.089404 5.100046 3.810591 2.898991 18 H 4.922401 1.784924 5.533842 3.670758 1.087409 19 H 4.079280 4.958389 5.922501 5.546094 3.875759 11 12 13 14 15 11 C 0.000000 12 H 2.728381 0.000000 13 H 4.643365 2.492889 0.000000 14 H 1.091475 3.693213 5.554010 0.000000 15 S 2.920457 4.850032 5.837987 3.105544 0.000000 16 O 1.757232 3.895122 5.471289 2.127888 1.543067 17 O 3.982730 5.272874 5.713817 4.384162 1.439064 18 H 2.672303 4.927506 6.002244 2.145497 2.547241 19 H 1.088985 2.503791 4.794278 1.825151 3.653030 16 17 18 19 16 O 0.000000 17 O 2.689076 0.000000 18 H 2.782160 3.654215 0.000000 19 H 2.222766 4.644563 3.721006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146956 0.8329697 0.7013859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3822814459 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= 0.000019 -0.000040 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272189350563E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002503670 0.002904732 -0.000939845 2 6 0.001738381 0.002393540 0.002886681 3 6 -0.003335719 -0.001340134 -0.006763746 4 6 -0.000644453 -0.007022909 -0.005764960 5 6 0.003943646 0.000878410 0.004097964 6 6 -0.000641987 -0.002848882 0.002010681 7 1 0.000596952 -0.000011746 -0.001147521 8 1 0.000118321 -0.000038532 -0.000011744 9 1 0.000001213 0.000094347 0.000014570 10 6 0.020334707 0.001071741 -0.021444706 11 6 0.037733597 -0.018044770 -0.022217690 12 1 0.000242581 -0.000045516 0.000156147 13 1 0.000115499 0.000203751 0.000017892 14 1 -0.001821624 0.000989905 0.000732580 15 16 -0.013776510 -0.007017296 0.028791485 16 8 -0.038529939 0.027597024 0.019310133 17 8 -0.004513034 0.002048084 0.001137392 18 1 -0.000948006 -0.000601540 0.000744303 19 1 0.001890046 -0.001210210 -0.001609614 ------------------------------------------------------------------- Cartesian Forces: Max 0.038529939 RMS 0.011134411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006592 at pt 28 Maximum DWI gradient std dev = 0.003246057 at pt 24 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 2.12510 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.565993 -1.148326 -0.214107 2 6 0 -1.461011 -1.380705 0.573145 3 6 0 -0.545665 -0.324125 0.867606 4 6 0 -0.804887 0.968360 0.349878 5 6 0 -1.956502 1.183989 -0.462642 6 6 0 -2.821708 0.147557 -0.737743 7 1 0 0.909764 -1.618835 1.815705 8 1 0 -3.256722 -1.957049 -0.453514 9 1 0 -1.254309 -2.376446 0.962161 10 6 0 0.739643 -0.607303 1.455944 11 6 0 0.259338 1.949334 0.439164 12 1 0 -2.135032 2.178073 -0.871073 13 1 0 -3.699366 0.300865 -1.361786 14 1 0 0.770607 2.091840 1.394717 15 16 0 1.993823 -0.276179 -0.215846 16 8 0 1.587176 1.221020 -0.359599 17 8 0 1.760072 -1.361569 -1.133737 18 1 0 1.156361 0.113101 2.157375 19 1 0 0.162008 2.868650 -0.139145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376500 0.000000 3 C 2.435392 1.428610 0.000000 4 C 2.810682 2.449174 1.416248 0.000000 5 C 2.423416 2.809987 2.456508 1.425799 0.000000 6 C 1.420880 2.430126 2.824890 2.433969 1.377844 7 H 4.052456 2.687235 2.166435 3.432530 4.611092 8 H 1.090163 2.147273 3.429523 3.900635 3.399526 9 H 2.147650 1.088834 2.173278 3.429957 3.898697 10 C 3.742860 2.494065 1.441648 2.468131 3.762831 11 C 4.243201 3.750561 2.449532 1.450123 2.511763 12 H 3.417933 3.899355 3.436581 2.173341 1.089445 13 H 2.168377 3.403215 3.912369 3.428316 2.150801 14 H 4.921371 4.208761 2.801305 2.199108 3.422148 15 S 4.642473 3.711921 2.761370 3.114755 4.218776 16 O 4.783699 4.114660 2.905601 2.507820 3.545370 17 O 4.427869 3.645434 3.224607 3.769443 4.554466 18 H 4.590321 3.404684 2.179808 2.800894 4.207280 19 H 4.856306 4.604190 3.421719 2.187494 2.725953 6 7 8 9 10 6 C 0.000000 7 H 4.854290 0.000000 8 H 2.167808 4.756401 0.000000 9 H 3.423012 2.446574 2.487909 0.000000 10 C 4.250329 1.086999 4.630203 2.711002 0.000000 11 C 3.758238 3.879401 5.330983 4.612703 2.793014 12 H 2.147626 5.559323 4.304856 4.987992 4.630020 13 H 1.087757 5.918258 2.473675 4.306626 5.335651 14 H 4.607858 3.737072 6.002403 4.924731 2.700015 15 S 4.862229 2.665541 5.518155 4.043412 2.116008 16 O 4.553414 3.640826 5.794160 4.771043 2.712429 17 O 4.840143 3.080328 5.097600 3.809102 2.883859 18 H 4.920156 1.782456 5.529699 3.665749 1.088412 19 H 4.082307 4.951576 5.922324 5.543452 3.867844 11 12 13 14 15 11 C 0.000000 12 H 2.738987 0.000000 13 H 4.651044 2.492359 0.000000 14 H 1.093063 3.685645 5.548564 0.000000 15 S 2.896615 4.847692 5.835971 3.114111 0.000000 16 O 1.712196 3.877162 5.458809 2.121966 1.558086 17 O 3.960845 5.269715 5.711494 4.392967 1.440568 18 H 2.669953 4.926345 5.999820 2.155426 2.546577 19 H 1.090439 2.507789 4.795684 1.823886 3.640244 16 17 18 19 16 O 0.000000 17 O 2.701657 0.000000 18 H 2.783566 3.656574 0.000000 19 H 2.189609 4.630094 3.722337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206311 0.8354154 0.7025490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6422412180 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332840424669E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002687643 0.002924026 -0.000799398 2 6 0.001646239 0.002284956 0.003049624 3 6 -0.002709877 -0.002131021 -0.007039249 4 6 0.000110013 -0.006657191 -0.006603817 5 6 0.003964383 0.001041854 0.004312706 6 6 -0.000678512 -0.002773674 0.002237318 7 1 0.000704637 -0.000039750 -0.001298019 8 1 0.000117862 -0.000043258 -0.000009461 9 1 -0.000029588 0.000078725 0.000023737 10 6 0.020877647 0.000940927 -0.022727933 11 6 0.039129019 -0.019358594 -0.023480889 12 1 0.000245454 -0.000034365 0.000167950 13 1 0.000127842 0.000224350 0.000020158 14 1 -0.001877503 0.001012108 0.000527189 15 16 -0.014622241 -0.007585959 0.031229379 16 8 -0.040254830 0.029450594 0.020023147 17 8 -0.005025951 0.002530507 0.001364661 18 1 -0.000895790 -0.000652900 0.000605715 19 1 0.001858839 -0.001211335 -0.001602818 ------------------------------------------------------------------- Cartesian Forces: Max 0.040254830 RMS 0.011718360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007092 at pt 19 Maximum DWI gradient std dev = 0.002859489 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 2.39078 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567363 -1.146875 -0.214455 2 6 0 -1.460221 -1.379612 0.574690 3 6 0 -0.546849 -0.325341 0.864021 4 6 0 -0.804640 0.965101 0.346403 5 6 0 -1.954530 1.184545 -0.460463 6 6 0 -2.822050 0.146217 -0.736573 7 1 0 0.914257 -1.619193 1.807601 8 1 0 -3.256061 -1.957314 -0.453552 9 1 0 -1.254598 -2.376050 0.962348 10 6 0 0.750088 -0.606911 1.444382 11 6 0 0.278874 1.939520 0.427238 12 1 0 -2.133603 2.177927 -0.870046 13 1 0 -3.698593 0.302250 -1.361638 14 1 0 0.759871 2.097941 1.397946 15 16 0 1.991024 -0.277625 -0.209811 16 8 0 1.572026 1.232204 -0.352102 17 8 0 1.758103 -1.360514 -1.133180 18 1 0 1.151413 0.109291 2.160684 19 1 0 0.172787 2.861490 -0.148542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379377 0.000000 3 C 2.433209 1.424587 0.000000 4 C 2.807526 2.445319 1.414082 0.000000 5 C 2.423139 2.809054 2.452668 1.421772 0.000000 6 C 1.417590 2.429433 2.821490 2.431738 1.380924 7 H 4.053822 2.686189 2.167769 3.430493 4.608144 8 H 1.090084 2.148503 3.426247 3.897423 3.400780 9 H 2.149207 1.088783 2.171632 3.427119 3.897709 10 C 3.748170 2.497778 1.448497 2.468594 3.762008 11 C 4.247196 3.750044 2.449938 1.459462 2.519146 12 H 3.416468 3.898306 3.433821 2.171828 1.089327 13 H 2.166950 3.404165 3.909082 3.425163 2.152281 14 H 4.919264 4.207129 2.804441 2.199264 3.414081 15 S 4.640529 3.706873 2.756119 3.109578 4.215229 16 O 4.776348 4.107925 2.897332 2.491544 3.528542 17 O 4.427115 3.643459 3.220745 3.763682 4.551210 18 H 4.587868 3.398947 2.180443 2.801815 4.203981 19 H 4.855900 4.601818 3.420388 2.190120 2.726705 6 7 8 9 10 6 C 0.000000 7 H 4.852781 0.000000 8 H 2.166405 4.755911 0.000000 9 H 3.421268 2.447696 2.487161 0.000000 10 C 4.252521 1.087931 4.634110 2.716795 0.000000 11 C 3.766447 3.869567 5.334499 4.611076 2.782253 12 H 2.149329 5.556740 4.305066 4.986885 4.628992 13 H 1.087833 5.917296 2.475093 4.306659 5.337704 14 H 4.603863 3.742824 6.000071 4.925893 2.705268 15 S 4.860329 2.651261 5.514768 4.038738 2.093969 16 O 4.542585 3.636955 5.787378 4.768341 2.699126 17 O 4.837906 3.070372 5.095087 3.807744 2.868421 18 H 4.917709 1.780047 5.525478 3.660849 1.089539 19 H 4.085038 4.944977 5.922070 5.541059 3.860115 11 12 13 14 15 11 C 0.000000 12 H 2.749515 0.000000 13 H 4.658430 2.491790 0.000000 14 H 1.094865 3.677279 5.542356 0.000000 15 S 2.872807 4.845430 5.833926 3.121527 0.000000 16 O 1.667305 3.859319 5.446411 2.114654 1.573338 17 O 3.938686 5.266420 5.708984 4.400452 1.442051 18 H 2.667563 4.925028 5.997211 2.165595 2.544385 19 H 1.092157 2.511427 4.796759 1.821895 3.628193 16 17 18 19 16 O 0.000000 17 O 2.714203 0.000000 18 H 2.784231 3.657587 0.000000 19 H 2.157285 4.616066 3.723551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266298 0.8378976 0.7036923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9122899023 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394826958294E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002748703 0.002797553 -0.000544124 2 6 0.001438261 0.002023845 0.003073351 3 6 -0.001784647 -0.002834825 -0.007143860 4 6 0.001068619 -0.006083019 -0.007261400 5 6 0.003819398 0.001149928 0.004317571 6 6 -0.000675707 -0.002480449 0.002420067 7 1 0.000804593 -0.000076315 -0.001424479 8 1 0.000105643 -0.000041848 -0.000000533 9 1 -0.000066960 0.000058250 0.000040291 10 6 0.020603573 0.000683963 -0.023291883 11 6 0.038258823 -0.019600263 -0.023557861 12 1 0.000237560 -0.000018091 0.000180784 13 1 0.000132135 0.000240404 0.000031144 14 1 -0.001826293 0.000967952 0.000274521 15 16 -0.015091031 -0.007730173 0.032844036 16 8 -0.039772211 0.029651520 0.019548040 17 8 -0.005444334 0.003127650 0.001615279 18 1 -0.000783199 -0.000684709 0.000415136 19 1 0.001724480 -0.001151371 -0.001536081 ------------------------------------------------------------------- Cartesian Forces: Max 0.039772211 RMS 0.011749101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0024094303 Current lowest Hessian eigenvalue = 0.0002580396 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007306 at pt 19 Maximum DWI gradient std dev = 0.002620416 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 2.65645 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568773 -1.145481 -0.214655 2 6 0 -1.459540 -1.378656 0.576256 3 6 0 -0.547529 -0.326925 0.860317 4 6 0 -0.803863 0.962083 0.342544 5 6 0 -1.952615 1.185153 -0.458273 6 6 0 -2.822390 0.145040 -0.735286 7 1 0 0.919435 -1.619806 1.798590 8 1 0 -3.255492 -1.957553 -0.453511 9 1 0 -1.255134 -2.375775 0.962667 10 6 0 0.760494 -0.606669 1.432386 11 6 0 0.297920 1.929615 0.415262 12 1 0 -2.132211 2.177886 -0.868903 13 1 0 -3.697802 0.303758 -1.361391 14 1 0 0.749388 2.103772 1.399609 15 16 0 1.988096 -0.279102 -0.203376 16 8 0 1.557080 1.243452 -0.344820 17 8 0 1.755934 -1.359181 -1.132509 18 1 0 1.147150 0.105219 2.162811 19 1 0 0.182738 2.854667 -0.157608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382139 0.000000 3 C 2.431260 1.420772 0.000000 4 C 2.804854 2.442046 1.412564 0.000000 5 C 2.422985 2.808290 2.449352 1.417992 0.000000 6 C 1.414505 2.428817 2.818456 2.429759 1.383864 7 H 4.055334 2.685475 2.168843 3.428699 4.605421 8 H 1.089998 2.149648 3.423179 3.894671 3.402075 9 H 2.150665 1.088734 2.170016 3.424835 3.896892 10 C 3.753276 2.501494 1.454801 2.468998 3.761141 11 C 4.250993 3.749565 2.450475 1.468105 2.526301 12 H 3.415171 3.897430 3.431544 2.170320 1.089215 13 H 2.165642 3.405115 3.906145 3.422232 2.153638 14 H 4.916674 4.205303 2.807333 2.198506 3.405350 15 S 4.638512 3.701762 2.750114 3.103805 4.211677 16 O 4.769341 4.101686 2.889260 2.475013 3.512013 17 O 4.426196 3.641363 3.216030 3.757207 4.547699 18 H 4.585267 3.393210 2.180636 2.802505 4.200581 19 H 4.855436 4.599637 3.419355 2.192125 2.727162 6 7 8 9 10 6 C 0.000000 7 H 4.851439 0.000000 8 H 2.165150 4.755633 0.000000 9 H 3.419627 2.449287 2.486344 0.000000 10 C 4.254519 1.088951 4.637849 2.722707 0.000000 11 C 3.774229 3.859827 5.337751 4.609557 2.771507 12 H 2.150968 5.554325 4.305365 4.985955 4.627896 13 H 1.087909 5.916456 2.476572 4.306712 5.339520 14 H 4.599131 3.748751 5.997289 4.927004 2.710662 15 S 4.858354 2.635791 5.511351 4.034134 2.071237 16 O 4.531968 3.633049 5.780926 4.766223 2.686253 17 O 4.835444 3.059247 5.092492 3.806541 2.852342 18 H 4.915058 1.777702 5.521180 3.656043 1.090783 19 H 4.087369 4.938658 5.921693 5.538955 3.852627 11 12 13 14 15 11 C 0.000000 12 H 2.759756 0.000000 13 H 4.665373 2.491180 0.000000 14 H 1.096856 3.668140 5.535402 0.000000 15 S 2.849182 4.843206 5.831823 3.127627 0.000000 16 O 1.622968 3.841705 5.434173 2.106074 1.588696 17 O 3.916322 5.262889 5.706224 4.406450 1.443522 18 H 2.665246 4.923560 5.994412 2.175983 2.540420 19 H 1.094152 2.514550 4.797377 1.819303 3.616894 16 17 18 19 16 O 0.000000 17 O 2.726481 0.000000 18 H 2.784210 3.657078 0.000000 19 H 2.126000 4.602379 3.724768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327925 0.8404457 0.7048255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1953569141 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455125360847E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002699593 0.002563040 -0.000194772 2 6 0.001150307 0.001646262 0.002971031 3 6 -0.000686107 -0.003383358 -0.007151769 4 6 0.002080075 -0.005454605 -0.007708197 5 6 0.003546378 0.001191777 0.004132385 6 6 -0.000641452 -0.002016237 0.002562155 7 1 0.000884270 -0.000120650 -0.001516039 8 1 0.000081465 -0.000033091 0.000015997 9 1 -0.000107602 0.000035775 0.000064429 10 6 0.019644316 0.000307344 -0.023164861 11 6 0.035082337 -0.018572575 -0.022367360 12 1 0.000219922 0.000001736 0.000196253 13 1 0.000127178 0.000251407 0.000051920 14 1 -0.001685066 0.000872553 0.000021730 15 16 -0.015125196 -0.007515863 0.033628691 16 8 -0.036956385 0.028147203 0.017801407 17 8 -0.005777534 0.003809684 0.001872386 18 1 -0.000629536 -0.000700170 0.000202522 19 1 0.001492222 -0.001030232 -0.001417907 ------------------------------------------------------------------- Cartesian Forces: Max 0.036956385 RMS 0.011223127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007432 at pt 29 Maximum DWI gradient std dev = 0.002558873 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 2.92210 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.570245 -1.144125 -0.214654 2 6 0 -1.458979 -1.377856 0.577860 3 6 0 -0.547623 -0.328903 0.856318 4 6 0 -0.802469 0.959166 0.338178 5 6 0 -1.950727 1.185814 -0.456056 6 6 0 -2.822733 0.144063 -0.733824 7 1 0 0.925473 -1.620786 1.788354 8 1 0 -3.255077 -1.957724 -0.453327 9 1 0 -1.255986 -2.375626 0.963199 10 6 0 0.771060 -0.606648 1.419651 11 6 0 0.316157 1.919832 0.403310 12 1 0 -2.130849 2.177980 -0.867547 13 1 0 -3.697017 0.305446 -1.360951 14 1 0 0.739166 2.109332 1.399767 15 16 0 1.984971 -0.280626 -0.196329 16 8 0 1.542557 1.254659 -0.337928 17 8 0 1.753459 -1.357439 -1.131676 18 1 0 1.143634 0.100739 2.163689 19 1 0 0.191677 2.848257 -0.166473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384782 0.000000 3 C 2.429521 1.417185 0.000000 4 C 2.802586 2.439288 1.411573 0.000000 5 C 2.422952 2.807705 2.446507 1.414452 0.000000 6 C 1.411637 2.428287 2.815737 2.427972 1.386648 7 H 4.057005 2.685130 2.169715 3.427090 4.602924 8 H 1.089909 2.150712 3.420312 3.892301 3.403405 9 H 2.152024 1.088686 2.168474 3.423035 3.896256 10 C 3.758211 2.505284 1.460620 2.469281 3.760229 11 C 4.254531 3.749177 2.451151 1.475956 2.532994 12 H 3.414048 3.896740 3.429691 2.168841 1.089111 13 H 2.164456 3.406069 3.903507 3.419473 2.154857 14 H 4.913608 4.203315 2.810009 2.196928 3.395952 15 S 4.636373 3.696495 2.743069 3.097193 4.208043 16 O 4.762825 4.096098 2.881448 2.458370 3.495959 17 O 4.425025 3.639051 3.210138 3.749654 4.543743 18 H 4.582477 3.387432 2.180403 2.802981 4.197085 19 H 4.854858 4.597687 3.418626 2.193550 2.727172 6 7 8 9 10 6 C 0.000000 7 H 4.850270 0.000000 8 H 2.164049 4.755592 0.000000 9 H 3.418101 2.451414 2.485468 0.000000 10 C 4.256333 1.090074 4.641468 2.728837 0.000000 11 C 3.781410 3.850401 5.340691 4.608262 2.760976 12 H 2.152534 5.552075 4.305754 4.985213 4.626716 13 H 1.087982 5.915734 2.478110 4.306791 5.341102 14 H 4.593650 3.754929 5.994070 4.928091 2.716240 15 S 4.856262 2.618688 5.507886 4.029558 2.047257 16 O 4.521715 3.629056 5.774946 4.764845 2.673715 17 O 4.832632 3.046553 5.089787 3.805518 2.835148 18 H 4.912181 1.775421 5.516765 3.651266 1.092154 19 H 4.089158 4.932762 5.921135 5.537223 3.845496 11 12 13 14 15 11 C 0.000000 12 H 2.769396 0.000000 13 H 4.671662 2.490525 0.000000 14 H 1.098988 3.658198 5.527684 0.000000 15 S 2.826044 4.840997 5.829649 3.132324 0.000000 16 O 1.579856 3.824516 5.422242 2.096542 1.604020 17 O 3.893909 5.258973 5.703108 4.410839 1.444991 18 H 2.663222 4.921947 5.991401 2.186691 2.534358 19 H 1.096412 2.516923 4.797353 1.816277 3.606481 16 17 18 19 16 O 0.000000 17 O 2.738169 0.000000 18 H 2.783659 3.654805 0.000000 19 H 2.096146 4.588972 3.726222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392364 0.8430944 0.7059538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4937859518 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510770215211E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=6.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002556092 0.002256878 0.000228490 2 6 0.000818877 0.001186853 0.002753444 3 6 0.000475085 -0.003747361 -0.007116445 4 6 0.002991563 -0.004874005 -0.007917202 5 6 0.003170428 0.001157870 0.003773705 6 6 -0.000587636 -0.001433024 0.002664317 7 1 0.000930492 -0.000172409 -0.001562001 8 1 0.000045055 -0.000016015 0.000041647 9 1 -0.000148134 0.000013798 0.000095825 10 6 0.018090133 -0.000181533 -0.022339989 11 6 0.029664886 -0.016150828 -0.019885680 12 1 0.000193151 0.000023619 0.000215297 13 1 0.000111454 0.000256523 0.000083258 14 1 -0.001475870 0.000744445 -0.000189982 15 16 -0.014620555 -0.007019430 0.033543933 16 8 -0.031783759 0.024972745 0.014760680 17 8 -0.006037311 0.004537031 0.002111578 18 1 -0.000454607 -0.000703909 -0.000005068 19 1 0.001172840 -0.000851246 -0.001255809 ------------------------------------------------------------------- Cartesian Forces: Max 0.033543933 RMS 0.010166645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007432 at pt 29 Maximum DWI gradient std dev = 0.002784255 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 3.18771 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571822 -1.142777 -0.214359 2 6 0 -1.458553 -1.377250 0.579531 3 6 0 -0.546982 -0.331360 0.851744 4 6 0 -0.800341 0.956163 0.333102 5 6 0 -1.948830 1.186525 -0.453790 6 6 0 -2.823091 0.143339 -0.732088 7 1 0 0.932607 -1.622330 1.776415 8 1 0 -3.254927 -1.957752 -0.452872 9 1 0 -1.257266 -2.375615 0.964078 10 6 0 0.782045 -0.606973 1.405751 11 6 0 0.333027 1.910562 0.391533 12 1 0 -2.129519 2.178259 -0.865824 13 1 0 -3.696285 0.307404 -1.360161 14 1 0 0.729144 2.114687 1.398501 15 16 0 1.981573 -0.282233 -0.188345 16 8 0 1.528859 1.265662 -0.331750 17 8 0 1.750498 -1.355080 -1.130613 18 1 0 1.140944 0.095580 2.163209 19 1 0 0.199247 2.842421 -0.175272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387301 0.000000 3 C 2.427952 1.413842 0.000000 4 C 2.800608 2.436963 1.410991 0.000000 5 C 2.423034 2.807324 2.444089 1.411131 0.000000 6 C 1.408998 2.427859 2.813279 2.426279 1.389251 7 H 4.058838 2.685189 2.170438 3.425622 4.600669 8 H 1.089820 2.151696 3.417623 3.890199 3.404757 9 H 2.153290 1.088635 2.167049 3.421645 3.895825 10 C 3.763013 2.509233 1.466015 2.469396 3.759283 11 C 4.257714 3.748975 2.452024 1.482841 2.538833 12 H 3.413110 3.896266 3.428214 2.167408 1.089017 13 H 2.163401 3.407038 3.901109 3.416799 2.155913 14 H 4.910067 4.201233 2.812576 2.194670 3.385854 15 S 4.634071 3.690957 2.734554 3.089430 4.204257 16 O 4.757094 4.091461 2.874065 2.441923 3.480729 17 O 4.423465 3.636357 3.202523 3.740466 4.539038 18 H 4.579408 3.381516 2.179750 2.803299 4.193512 19 H 4.854086 4.596048 3.418260 2.194445 2.726499 6 7 8 9 10 6 C 0.000000 7 H 4.849272 0.000000 8 H 2.163107 4.755804 0.000000 9 H 3.416712 2.454154 2.484554 0.000000 10 C 4.257973 1.091334 4.645022 2.735317 0.000000 11 C 3.787702 3.841708 5.343248 4.607402 2.751043 12 H 2.154025 5.550001 4.306235 4.984690 4.625449 13 H 1.088053 5.915117 2.479698 4.306912 5.342452 14 H 4.587373 3.761583 5.990423 4.929235 2.722184 15 S 4.854026 2.599321 5.504387 4.024973 2.021253 16 O 4.512133 3.624965 5.769721 4.764511 2.661466 17 O 4.829265 3.031695 5.086927 3.804716 2.816151 18 H 4.909032 1.773197 5.512144 3.646386 1.093678 19 H 4.090185 4.927565 5.920308 5.536014 3.838959 11 12 13 14 15 11 C 0.000000 12 H 2.777903 0.000000 13 H 4.676955 2.489824 0.000000 14 H 1.101163 3.647350 5.519140 0.000000 15 S 2.803981 4.838809 5.827426 3.135583 0.000000 16 O 1.539171 3.808123 5.410916 2.086661 1.619103 17 O 3.871766 5.254439 5.699472 4.413486 1.446467 18 H 2.661903 4.920216 5.988137 2.197988 2.525709 19 H 1.098875 2.518159 4.796399 1.813049 3.597265 16 17 18 19 16 O 0.000000 17 O 2.748744 0.000000 18 H 2.782874 3.650374 0.000000 19 H 2.068458 4.575813 3.728327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461054 0.8458844 0.7070738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8087406130 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= 0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000001 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559086455373E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002335414 0.001911196 0.000706595 2 6 0.000480860 0.000676711 0.002423289 3 6 0.001597477 -0.003922133 -0.007065401 4 6 0.003656824 -0.004385702 -0.007850220 5 6 0.002700047 0.001038468 0.003249402 6 6 -0.000533094 -0.000787798 0.002720925 7 1 0.000927624 -0.000231834 -0.001549261 8 1 -0.000004313 0.000010104 0.000079081 9 1 -0.000184830 -0.000005577 0.000133191 10 6 0.015967757 -0.000776989 -0.020741943 11 6 0.022308013 -0.012376438 -0.016225198 12 1 0.000157089 0.000045947 0.000237598 13 1 0.000082478 0.000254075 0.000125803 14 1 -0.001221464 0.000603474 -0.000329944 15 16 -0.013413259 -0.006300635 0.032476457 16 8 -0.024461928 0.020316074 0.010552016 17 8 -0.006232013 0.005256833 0.002296038 18 1 -0.000279163 -0.000700774 -0.000181101 19 1 0.000787309 -0.000625003 -0.001057329 ------------------------------------------------------------------- Cartesian Forces: Max 0.032476457 RMS 0.008667506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007039 at pt 29 Maximum DWI gradient std dev = 0.003414412 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 3.45319 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573571 -1.141393 -0.213597 2 6 0 -1.458287 -1.376919 0.581283 3 6 0 -0.545343 -0.334467 0.846139 4 6 0 -0.797317 0.952817 0.327010 5 6 0 -1.946903 1.187270 -0.451477 6 6 0 -2.823501 0.142962 -0.729920 7 1 0 0.941081 -1.624816 1.762110 8 1 0 -3.255279 -1.957493 -0.451878 9 1 0 -1.259158 -2.375767 0.965536 10 6 0 0.793701 -0.607891 1.390194 11 6 0 0.347500 1.902533 0.380244 12 1 0 -2.128266 2.178806 -0.863477 13 1 0 -3.695737 0.309753 -1.358724 14 1 0 0.719244 2.119977 1.395898 15 16 0 1.977866 -0.283973 -0.178963 16 8 0 1.516782 1.276150 -0.326873 17 8 0 1.746738 -1.351754 -1.129219 18 1 0 1.139188 0.089258 2.161230 19 1 0 0.204781 2.837485 -0.184120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389664 0.000000 3 C 2.426496 1.410789 0.000000 4 C 2.798759 2.434997 1.410704 0.000000 5 C 2.423215 2.807206 2.442102 1.408034 0.000000 6 C 1.406635 2.427571 2.811033 2.424539 1.391594 7 H 4.060776 2.685661 2.171050 3.424286 4.598723 8 H 1.089735 2.152595 3.415087 3.888206 3.406080 9 H 2.154465 1.088577 2.165802 3.420598 3.895659 10 C 3.767664 2.513403 1.470984 2.469314 3.758360 11 C 4.260374 3.749145 2.453241 1.488422 2.543157 12 H 3.412384 3.896073 3.427094 2.166041 1.088936 13 H 2.162498 3.408031 3.898901 3.414098 2.156745 14 H 4.906082 4.199229 2.815263 2.191972 3.375068 15 S 4.631625 3.685059 2.723962 3.080147 4.200314 16 O 4.752719 4.088345 2.867473 2.426348 3.467066 17 O 4.421276 3.632992 3.192263 3.728789 4.533096 18 H 4.575902 3.375320 2.178680 2.803596 4.189968 19 H 4.852997 4.594871 3.418391 2.194864 2.724782 6 7 8 9 10 6 C 0.000000 7 H 4.848436 0.000000 8 H 2.162325 4.756244 0.000000 9 H 3.415514 2.457542 2.483649 0.000000 10 C 4.259438 1.092784 4.648536 2.742253 0.000000 11 C 3.792598 3.834590 5.345301 4.607360 2.742503 12 H 2.155424 5.548166 4.306803 4.984454 4.624133 13 H 1.088122 5.914580 2.481286 4.307102 5.343564 14 H 4.580255 3.769190 5.986390 4.930619 2.728890 15 S 4.851696 2.576926 5.500996 4.020424 1.992342 16 O 4.503845 3.620895 5.765817 4.765781 2.649675 17 O 4.825007 3.013873 5.083884 3.804210 2.794469 18 H 4.905562 1.771042 5.507164 3.641167 1.095388 19 H 4.090091 4.923624 5.919081 5.535596 3.833525 11 12 13 14 15 11 C 0.000000 12 H 2.784346 0.000000 13 H 4.680675 2.489095 0.000000 14 H 1.103191 3.635458 5.509711 0.000000 15 S 2.784172 4.836751 5.825300 3.137402 0.000000 16 O 1.503193 3.793298 5.400833 2.077511 1.633542 17 O 3.850549 5.248917 5.695069 4.414167 1.447951 18 H 2.662076 4.918467 5.984580 2.210408 2.513799 19 H 1.101368 2.517636 4.794076 1.809958 3.589896 16 17 18 19 16 O 0.000000 17 O 2.757266 0.000000 18 H 2.782435 3.643170 0.000000 19 H 2.044381 4.562956 3.731827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535464 0.8488455 0.7081600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1371155707 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598218843664E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002063418 0.001556758 0.001213060 2 6 0.000180045 0.000150169 0.001974718 3 6 0.002555730 -0.003912048 -0.006991628 4 6 0.003942315 -0.003972597 -0.007454345 5 6 0.002135408 0.000827219 0.002566968 6 6 -0.000510781 -0.000157251 0.002716834 7 1 0.000855250 -0.000299045 -0.001459408 8 1 -0.000067396 0.000044879 0.000132276 9 1 -0.000212561 -0.000020572 0.000172342 10 6 0.013250196 -0.001469699 -0.018207569 11 6 0.013903382 -0.007684730 -0.011836084 12 1 0.000111274 0.000065900 0.000260019 13 1 0.000036579 0.000241029 0.000179391 14 1 -0.000944790 0.000470498 -0.000384178 15 16 -0.011279414 -0.005378283 0.030208263 16 8 -0.015783740 0.014722900 0.005673265 17 8 -0.006358207 0.005888778 0.002365919 18 1 -0.000129917 -0.000695178 -0.000294142 19 1 0.000380044 -0.000378726 -0.000835701 ------------------------------------------------------------------- Cartesian Forces: Max 0.030208263 RMS 0.006938883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005861 at pt 33 Maximum DWI gradient std dev = 0.004429003 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26512 NET REACTION COORDINATE UP TO THIS POINT = 3.71830 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575586 -1.139934 -0.212071 2 6 0 -1.458213 -1.377026 0.583049 3 6 0 -0.542344 -0.338450 0.838884 4 6 0 -0.793271 0.948853 0.319603 5 6 0 -1.945008 1.187984 -0.449222 6 6 0 -2.824059 0.143067 -0.727114 7 1 0 0.950767 -1.628903 1.744977 8 1 0 -3.256609 -1.956679 -0.449781 9 1 0 -1.261897 -2.376129 0.967902 10 6 0 0.805890 -0.609864 1.372933 11 6 0 0.357945 1.896919 0.369986 12 1 0 -2.127246 2.179733 -0.860158 13 1 0 -3.695716 0.312596 -1.356107 14 1 0 0.709573 2.125396 1.392059 15 16 0 1.974044 -0.285854 -0.167783 16 8 0 1.507710 1.285526 -0.324216 17 8 0 1.741722 -1.346955 -1.127407 18 1 0 1.138376 0.081037 2.157852 19 1 0 0.207245 2.833984 -0.193017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391744 0.000000 3 C 2.425068 1.408157 0.000000 4 C 2.796847 2.433365 1.410592 0.000000 5 C 2.423442 2.807460 2.440632 1.405266 0.000000 6 C 1.404670 2.427498 2.808992 2.422604 1.393487 7 H 4.062547 2.686392 2.171555 3.423184 4.597268 8 H 1.089665 2.153361 3.412705 3.886142 3.407228 9 H 2.155526 1.088512 2.164841 3.419855 3.895867 10 C 3.771948 2.517661 1.475333 2.469093 3.757652 11 C 4.262261 3.750006 2.455048 1.492202 2.545051 12 H 3.411923 3.896279 3.426355 2.164807 1.088874 13 H 2.161794 3.409042 3.896871 3.411307 2.157249 14 H 4.901825 4.197708 2.818482 2.189282 3.363906 15 S 4.629313 3.678966 2.710784 3.069215 4.196472 16 O 4.750656 4.087665 2.862310 2.412957 3.456357 17 O 4.418127 3.628519 3.178104 3.713592 4.525244 18 H 4.571742 3.368713 2.177261 2.804198 4.186816 19 H 4.851447 4.594414 3.419217 2.194887 2.721608 6 7 8 9 10 6 C 0.000000 7 H 4.847723 0.000000 8 H 2.161699 4.756723 0.000000 9 H 3.414641 2.461315 2.482869 0.000000 10 C 4.260708 1.094462 4.651892 2.749452 0.000000 11 C 3.795363 3.830595 5.346703 4.608723 2.736881 12 H 2.156678 5.546765 4.307409 4.984628 4.622968 13 H 1.088190 5.914046 2.482710 4.307404 5.344441 14 H 4.572426 3.778556 5.982166 4.932579 2.737022 15 S 4.849600 2.551377 5.498264 4.016259 1.960451 16 O 4.497973 3.617408 5.764234 4.769487 2.639198 17 O 4.819415 2.992606 5.080773 3.804109 2.769618 18 H 4.901813 1.769056 5.501630 3.635239 1.097265 19 H 4.088411 4.921992 5.917319 5.536369 3.830230 11 12 13 14 15 11 C 0.000000 12 H 2.787367 0.000000 13 H 4.682056 2.488427 0.000000 14 H 1.104752 3.622565 5.499567 0.000000 15 S 2.768659 4.835192 5.823782 3.137853 0.000000 16 O 1.475695 3.781500 5.393239 2.070750 1.646564 17 O 3.831416 5.241934 5.689653 4.412512 1.449409 18 H 2.665139 4.917032 5.980801 2.224795 2.498305 19 H 1.103528 2.514551 4.789915 1.807456 3.585472 16 17 18 19 16 O 0.000000 17 O 2.762216 0.000000 18 H 2.783498 3.632646 0.000000 19 H 2.026362 4.550600 3.737955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615451 0.8519139 0.7091313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4628747253 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000019 -0.000065 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628013854694E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001796871 0.001228239 0.001689749 2 6 -0.000027526 -0.000335346 0.001408611 3 6 0.003150556 -0.003720156 -0.006827711 4 6 0.003773361 -0.003555659 -0.006706881 5 6 0.001507015 0.000538799 0.001775993 6 6 -0.000573072 0.000338331 0.002632484 7 1 0.000693946 -0.000369605 -0.001274162 8 1 -0.000141712 0.000083763 0.000203631 9 1 -0.000223355 -0.000029911 0.000201475 10 6 0.009969326 -0.002214434 -0.014590896 11 6 0.006390649 -0.003233543 -0.007765421 12 1 0.000057885 0.000077635 0.000272689 13 1 -0.000028343 0.000214033 0.000240044 14 1 -0.000675368 0.000365950 -0.000367280 15 16 -0.008059937 -0.004219917 0.026512241 16 8 -0.007623653 0.009376067 0.001290047 17 8 -0.006384971 0.006312247 0.002233965 18 1 -0.000045382 -0.000688535 -0.000304912 19 1 0.000037453 -0.000167959 -0.000623667 ------------------------------------------------------------------- Cartesian Forces: Max 0.026512241 RMS 0.005326329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003905 at pt 33 Maximum DWI gradient std dev = 0.004976325 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26447 NET REACTION COORDINATE UP TO THIS POINT = 3.98278 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.577978 -1.138407 -0.209442 2 6 0 -1.458323 -1.377778 0.584558 3 6 0 -0.537875 -0.343391 0.829562 4 6 0 -0.788350 0.944199 0.310917 5 6 0 -1.943338 1.188516 -0.447311 6 6 0 -2.824988 0.143724 -0.723530 7 1 0 0.960319 -1.635386 1.725863 8 1 0 -3.259649 -1.954984 -0.445675 9 1 0 -1.265541 -2.376750 0.971322 10 6 0 0.817422 -0.613505 1.355500 11 6 0 0.363327 1.894590 0.361071 12 1 0 -2.126768 2.181049 -0.855714 13 1 0 -3.696881 0.315845 -1.351603 14 1 0 0.700602 2.131113 1.387062 15 16 0 1.970850 -0.287697 -0.155094 16 8 0 1.502880 1.293192 -0.324398 17 8 0 1.735057 -1.340249 -1.125263 18 1 0 1.137872 0.070199 2.154200 19 1 0 0.206059 2.832238 -0.201951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393328 0.000000 3 C 2.423552 1.406133 0.000000 4 C 2.794779 2.432143 1.410538 0.000000 5 C 2.423617 2.808177 2.439768 1.403067 0.000000 6 C 1.403267 2.427722 2.807180 2.420482 1.394702 7 H 4.063490 2.686777 2.171910 3.422598 4.596557 8 H 1.089624 2.153909 3.410501 3.883943 3.407972 9 H 2.156430 1.088437 2.164288 3.419437 3.896544 10 C 3.775356 2.521405 1.478649 2.469028 3.757553 11 C 4.263312 3.751900 2.457683 1.494028 2.544155 12 H 3.411750 3.896980 3.426008 2.163836 1.088834 13 H 2.161324 3.410018 3.895047 3.408570 2.157362 14 H 4.897721 4.197295 2.822729 2.187197 3.353182 15 S 4.628013 3.673498 2.695617 3.057436 4.193503 16 O 4.751767 4.090111 2.859145 2.403155 3.449998 17 O 4.413813 3.622509 3.159317 3.694441 4.514960 18 H 4.566736 3.361643 2.175742 2.805691 4.184776 19 H 4.849427 4.594889 3.420830 2.194670 2.716971 6 7 8 9 10 6 C 0.000000 7 H 4.846990 0.000000 8 H 2.161182 4.756665 0.000000 9 H 3.414262 2.464428 2.482386 0.000000 10 C 4.261797 1.096280 4.654709 2.755968 0.000000 11 C 3.795687 3.831421 5.347525 4.611937 2.735988 12 H 2.157702 5.546154 4.307937 4.985309 4.622472 13 H 1.088255 5.913342 2.483655 4.307838 5.345188 14 H 4.564438 3.790614 5.978186 4.935522 2.747284 15 S 4.848639 2.524963 5.497491 4.013375 1.928325 16 O 4.495667 3.615870 5.766025 4.776141 2.631996 17 O 4.812231 2.969216 5.078073 3.804417 2.743063 18 H 4.898061 1.767489 5.495354 3.628106 1.099118 19 H 4.085021 4.923926 5.915068 5.538568 3.830478 11 12 13 14 15 11 C 0.000000 12 H 2.786251 0.000000 13 H 4.680916 2.488000 0.000000 14 H 1.105601 3.609232 5.489384 0.000000 15 S 2.759154 4.834878 5.824008 3.137262 0.000000 16 O 1.459496 3.774245 5.389608 2.067573 1.657369 17 O 3.815103 5.233152 5.683294 4.408199 1.450755 18 H 2.672759 4.916620 5.977109 2.242114 2.480883 19 H 1.104948 2.508692 4.784022 1.805855 3.584784 16 17 18 19 16 O 0.000000 17 O 2.762300 0.000000 18 H 2.787902 3.619512 0.000000 19 H 2.016284 4.538721 3.748145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696749 0.8548081 0.7098411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7527146760 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000096 -0.000081 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650241635398E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001634965 0.000951894 0.002034379 2 6 -0.000111169 -0.000693600 0.000771005 3 6 0.003167604 -0.003357893 -0.006426749 4 6 0.003252612 -0.003054342 -0.005739224 5 6 0.000927656 0.000229992 0.001019521 6 6 -0.000759290 0.000575666 0.002476996 7 1 0.000457481 -0.000424411 -0.001007294 8 1 -0.000215207 0.000115080 0.000283973 9 1 -0.000209013 -0.000034245 0.000199277 10 6 0.006487892 -0.002864994 -0.010188004 11 6 0.001913509 -0.000486938 -0.005187924 12 1 0.000007953 0.000072541 0.000259127 13 1 -0.000103690 0.000175878 0.000296455 14 1 -0.000454173 0.000296841 -0.000327341 15 16 -0.004082318 -0.002818894 0.021613031 16 8 -0.002199424 0.005614412 -0.001249107 17 8 -0.006242263 0.006430651 0.001845207 18 1 -0.000058252 -0.000675507 -0.000197714 19 1 -0.000144944 -0.000052131 -0.000475612 ------------------------------------------------------------------- Cartesian Forces: Max 0.021613031 RMS 0.004049107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002040 at pt 33 Maximum DWI gradient std dev = 0.004034285 at pt 35 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26426 NET REACTION COORDINATE UP TO THIS POINT = 4.24703 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581001 -1.136862 -0.205538 2 6 0 -1.458561 -1.379279 0.585372 3 6 0 -0.532471 -0.349100 0.818378 4 6 0 -0.782939 0.939057 0.301257 5 6 0 -1.942060 1.188684 -0.446035 6 6 0 -2.826656 0.144781 -0.719116 7 1 0 0.967462 -1.644708 1.706921 8 1 0 -3.265110 -1.952289 -0.438642 9 1 0 -1.269748 -2.377698 0.975282 10 6 0 0.826512 -0.619228 1.340672 11 6 0 0.365089 1.894714 0.352674 12 1 0 -2.127046 2.182481 -0.850576 13 1 0 -3.700005 0.319283 -1.344603 14 1 0 0.692652 2.137236 1.380743 15 16 0 1.969391 -0.289109 -0.141921 16 8 0 1.501925 1.299302 -0.326766 17 8 0 1.726639 -1.331446 -1.123130 18 1 0 1.135976 0.056382 2.152575 19 1 0 0.202369 2.831536 -0.211579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394337 0.000000 3 C 2.421868 1.404707 0.000000 4 C 2.792724 2.431433 1.410495 0.000000 5 C 2.423685 2.809272 2.439357 1.401543 0.000000 6 C 1.402397 2.428195 2.805546 2.418432 1.395284 7 H 4.062880 2.685873 2.172074 3.422811 4.596591 8 H 1.089616 2.154197 3.408464 3.881817 3.408258 9 H 2.157172 1.088356 2.164118 3.419379 3.897592 10 C 3.777546 2.523829 1.480741 2.469608 3.758439 11 C 4.263976 3.754847 2.461137 1.494621 2.541525 12 H 3.411772 3.898070 3.425928 2.163203 1.088809 13 H 2.161018 3.410864 3.893392 3.406208 2.157233 14 H 4.894160 4.198357 2.828258 2.185930 3.343437 15 S 4.629124 3.669915 2.680501 3.046328 4.192351 16 O 4.756035 4.095273 2.857858 2.396829 3.447825 17 O 4.408582 3.614798 3.136564 3.671790 4.502096 18 H 4.560750 3.353933 2.174445 2.808687 4.184398 19 H 4.847201 4.596170 3.423046 2.194381 2.711551 6 7 8 9 10 6 C 0.000000 7 H 4.845953 0.000000 8 H 2.160696 4.755283 0.000000 9 H 3.414358 2.465295 2.482261 0.000000 10 C 4.262871 1.098005 4.656649 2.760441 0.000000 11 C 3.794500 3.837231 5.348266 4.616691 2.740247 12 H 2.158462 5.546544 4.308271 4.986376 4.623272 13 H 1.088313 5.912218 2.483936 4.308332 5.346108 14 H 4.556842 3.805918 5.974801 4.939639 2.760003 15 S 4.850101 2.501944 5.500382 4.012775 1.900850 16 O 4.497051 3.617834 5.771479 4.785167 2.630074 17 O 4.803641 2.946807 5.076566 3.804775 2.718052 18 H 4.894575 1.766554 5.488052 3.619154 1.100637 19 H 4.080593 4.929783 5.912693 5.541830 3.834945 11 12 13 14 15 11 C 0.000000 12 H 2.782329 0.000000 13 H 4.678431 2.487925 0.000000 14 H 1.105911 3.596043 5.479771 0.000000 15 S 2.754540 4.836501 5.827404 3.136195 0.000000 16 O 1.452085 3.771447 5.390409 2.067037 1.666056 17 O 3.799990 5.222342 5.676480 4.401166 1.451953 18 H 2.685772 4.917979 5.973783 2.263230 2.465493 19 H 1.105665 2.501152 4.777414 1.804970 3.586871 16 17 18 19 16 O 0.000000 17 O 2.757812 0.000000 18 H 2.797480 3.606271 0.000000 19 H 2.012425 4.526008 3.763286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774558 0.8571336 0.7101715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9808759260 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000214 -0.000117 -0.000151 Rot= 1.000000 -0.000039 -0.000072 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667084752401E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001641919 0.000715900 0.002174037 2 6 -0.000134668 -0.000873852 0.000153865 3 6 0.002642983 -0.002871265 -0.005659045 4 6 0.002626369 -0.002509430 -0.004801910 5 6 0.000513306 -0.000044080 0.000433491 6 6 -0.001034614 0.000572639 0.002309269 7 1 0.000215630 -0.000433981 -0.000724568 8 1 -0.000269797 0.000128608 0.000348476 9 1 -0.000170659 -0.000037732 0.000151739 10 6 0.003474984 -0.003195320 -0.005956074 11 6 0.000377540 0.000365672 -0.004065089 12 1 -0.000022334 0.000048337 0.000210164 13 1 -0.000169342 0.000139527 0.000336895 14 1 -0.000305836 0.000245933 -0.000302498 15 16 -0.000321344 -0.001353697 0.016474008 16 8 0.000383046 0.003479824 -0.001915078 17 8 -0.005850541 0.006298899 0.001279942 18 1 -0.000144273 -0.000645537 -0.000034974 19 1 -0.000168532 -0.000030442 -0.000412650 ------------------------------------------------------------------- Cartesian Forces: Max 0.016474008 RMS 0.003080516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001044 at pt 33 Maximum DWI gradient std dev = 0.003709879 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26444 NET REACTION COORDINATE UP TO THIS POINT = 4.51147 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585062 -1.135402 -0.200442 2 6 0 -1.458949 -1.381442 0.585099 3 6 0 -0.527097 -0.355211 0.806257 4 6 0 -0.777405 0.933674 0.290890 5 6 0 -1.941185 1.188315 -0.445557 6 6 0 -2.829473 0.145978 -0.713809 7 1 0 0.970742 -1.656405 1.690053 8 1 0 -3.273319 -1.948813 -0.428381 9 1 0 -1.273884 -2.379102 0.978507 10 6 0 0.832104 -0.626786 1.330418 11 6 0 0.365627 1.895508 0.343665 12 1 0 -2.127883 2.183507 -0.845798 13 1 0 -3.705594 0.322845 -1.334822 14 1 0 0.685592 2.143629 1.372889 15 16 0 1.970386 -0.289716 -0.129272 16 8 0 1.503789 1.304218 -0.329990 17 8 0 1.716789 -1.320532 -1.121452 18 1 0 1.131042 0.039992 2.154758 19 1 0 0.198272 2.830496 -0.223012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394898 0.000000 3 C 2.420198 1.403713 0.000000 4 C 2.791077 2.431219 1.410490 0.000000 5 C 2.423700 2.810419 2.439089 1.400565 0.000000 6 C 1.401862 2.428685 2.804055 2.416789 1.395521 7 H 4.060684 2.683268 2.172032 3.423768 4.597019 8 H 1.089628 2.154295 3.406704 3.880163 3.408290 9 H 2.157753 1.088276 2.164139 3.419620 3.898681 10 C 3.778789 2.524665 1.481866 2.471068 3.760295 11 C 4.264860 3.758426 2.465092 1.494801 2.538578 12 H 3.411841 3.899206 3.425915 2.162853 1.088787 13 H 2.160763 3.411467 3.891892 3.404459 2.157074 14 H 4.891277 4.200690 2.834764 2.185194 3.334566 15 S 4.633827 3.669132 2.667756 3.037033 4.193447 16 O 4.763112 4.102192 2.858191 2.393040 3.448860 17 O 4.403232 3.605737 3.111741 3.646527 4.486861 18 H 4.553893 3.345498 2.173491 2.813333 4.185554 19 H 4.845184 4.597809 3.425534 2.194077 2.706208 6 7 8 9 10 6 C 0.000000 7 H 4.844457 0.000000 8 H 2.160235 4.752401 0.000000 9 H 3.414648 2.463115 2.482382 0.000000 10 C 4.264173 1.099397 4.657857 2.762181 0.000000 11 C 3.793121 3.846428 5.349465 4.622046 2.748317 12 H 2.158976 5.547697 4.308402 4.987466 4.625494 13 H 1.088360 5.910619 2.483733 4.308738 5.347524 14 H 4.549791 3.823894 5.972070 4.944712 2.774612 15 S 4.854910 2.485371 5.508040 4.014723 1.881488 16 O 4.501777 3.623535 5.780368 4.795256 2.633798 17 O 4.794301 2.928132 5.077033 3.804540 2.697335 18 H 4.891379 1.766186 5.479630 3.608220 1.101587 19 H 4.076120 4.938503 5.910661 5.545341 3.842875 11 12 13 14 15 11 C 0.000000 12 H 2.777653 0.000000 13 H 4.676048 2.488048 0.000000 14 H 1.106003 3.583267 5.470783 0.000000 15 S 2.752113 4.840046 5.834838 3.135020 0.000000 16 O 1.448740 3.772035 5.395410 2.067330 1.672910 17 O 3.783533 5.209201 5.669961 4.391528 1.453036 18 H 2.703489 4.921238 5.970781 2.288019 2.455606 19 H 1.106045 2.493482 4.771226 1.804486 3.589554 16 17 18 19 16 O 0.000000 17 O 2.749745 0.000000 18 H 2.812682 3.595508 0.000000 19 H 2.011304 4.510446 3.782957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848588 0.8585645 0.7100779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1422674499 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000343 -0.000173 -0.000073 Rot= 1.000000 -0.000029 -0.000078 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680223587047E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001764060 0.000507534 0.002130263 2 6 -0.000191812 -0.000900290 -0.000338899 3 6 0.001894923 -0.002353535 -0.004605192 4 6 0.002057100 -0.002049714 -0.004028881 5 6 0.000267803 -0.000274414 0.000024966 6 6 -0.001316505 0.000470405 0.002179130 7 1 0.000046169 -0.000387594 -0.000496065 8 1 -0.000294230 0.000125820 0.000374895 9 1 -0.000122586 -0.000045283 0.000072880 10 6 0.001442041 -0.003071492 -0.002899538 11 6 0.000180655 0.000247318 -0.003585388 12 1 -0.000026740 0.000014562 0.000135755 13 1 -0.000211400 0.000116052 0.000358192 14 1 -0.000219008 0.000198262 -0.000287694 15 16 0.002251587 -0.000187798 0.012202832 16 8 0.001538884 0.002184312 -0.001634257 17 8 -0.005189456 0.006048859 0.000707742 18 1 -0.000227201 -0.000585221 0.000085422 19 1 -0.000116166 -0.000057784 -0.000396164 ------------------------------------------------------------------- Cartesian Forces: Max 0.012202832 RMS 0.002417232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000393 at pt 33 Maximum DWI gradient std dev = 0.003713609 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26447 NET REACTION COORDINATE UP TO THIS POINT = 4.77595 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590386 -1.134148 -0.194516 2 6 0 -1.459638 -1.384015 0.583655 3 6 0 -0.522614 -0.361268 0.794558 4 6 0 -0.772119 0.928227 0.280215 5 6 0 -1.940644 1.187283 -0.445946 6 6 0 -2.833644 0.147143 -0.707653 7 1 0 0.970666 -1.668865 1.676090 8 1 0 -3.283837 -1.945016 -0.415720 9 1 0 -1.277384 -2.381085 0.979686 10 6 0 0.834507 -0.635078 1.324586 11 6 0 0.366276 1.895704 0.333774 12 1 0 -2.128707 2.183621 -0.842632 13 1 0 -3.713584 0.326613 -1.322553 14 1 0 0.679160 2.149852 1.363761 15 16 0 1.973599 -0.289481 -0.117731 16 8 0 1.507884 1.307929 -0.332932 17 8 0 1.706422 -1.307847 -1.120565 18 1 0 1.123142 0.022725 2.160250 19 1 0 0.195273 2.828116 -0.236601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395197 0.000000 3 C 2.418945 1.403035 0.000000 4 C 2.790136 2.431300 1.410532 0.000000 5 C 2.423721 2.811230 2.438784 1.399953 0.000000 6 C 1.401496 2.428953 2.802852 2.415752 1.395646 7 H 4.057854 2.679726 2.171818 3.425004 4.597427 8 H 1.089638 2.154338 3.405493 3.879249 3.408280 9 H 2.158142 1.088213 2.164166 3.419956 3.899434 10 C 3.779767 2.524478 1.482457 2.473032 3.762612 11 C 4.266257 3.762042 2.469083 1.494933 2.536080 12 H 3.411861 3.899997 3.425841 2.162668 1.088769 13 H 2.160524 3.411766 3.890711 3.403384 2.156968 14 H 4.889051 4.203717 2.841474 2.184639 3.326402 15 S 4.642124 3.671112 2.658665 3.029875 4.196409 16 O 4.772705 4.110095 2.860135 2.391346 3.452487 17 O 4.398897 3.596401 3.087443 3.620135 4.470108 18 H 4.546820 3.336963 2.172804 2.818950 4.187509 19 H 4.843677 4.599304 3.427947 2.193747 2.701537 6 7 8 9 10 6 C 0.000000 7 H 4.842818 0.000000 8 H 2.159868 4.748970 0.000000 9 H 3.414820 2.458854 2.482572 0.000000 10 C 4.265817 1.100367 4.658901 2.761808 0.000000 11 C 3.792298 3.856585 5.351280 4.627067 2.757863 12 H 2.159258 5.549029 4.308390 4.988200 4.628450 13 H 1.088397 5.908975 2.483410 4.308945 5.349517 14 H 4.543279 3.842541 5.969910 4.950249 2.789534 15 S 4.862944 2.475150 5.519984 4.018460 1.870092 16 O 4.509623 3.631263 5.792157 4.805154 2.641227 17 O 4.785362 2.914267 5.079908 3.803419 2.681719 18 H 4.888404 1.766108 5.470748 3.596465 1.101975 19 H 4.072326 4.947975 5.909237 5.548320 3.852226 11 12 13 14 15 11 C 0.000000 12 H 2.773404 0.000000 13 H 4.674476 2.488100 0.000000 14 H 1.106056 3.571194 5.462296 0.000000 15 S 2.749977 4.844650 5.845958 3.133805 0.000000 16 O 1.446805 3.775106 5.404263 2.067459 1.677772 17 O 3.764814 5.193824 5.664691 4.379820 1.454005 18 H 2.723401 4.925576 5.967930 2.314343 2.451519 19 H 1.106328 2.486671 4.766128 1.804258 3.591098 16 17 18 19 16 O 0.000000 17 O 2.738989 0.000000 18 H 2.831207 3.588089 0.000000 19 H 2.010770 4.491231 3.804741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922046 0.8589731 0.7095867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2464813598 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000435 -0.000219 -0.000029 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690978263801E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001878904 0.000349034 0.001990406 2 6 -0.000293005 -0.000840815 -0.000631378 3 6 0.001233301 -0.001905796 -0.003559154 4 6 0.001594836 -0.001729598 -0.003421919 5 6 0.000131624 -0.000456219 -0.000254764 6 6 -0.001536894 0.000377299 0.002082840 7 1 -0.000030633 -0.000309779 -0.000342174 8 1 -0.000291288 0.000114268 0.000364839 9 1 -0.000083035 -0.000055698 -0.000002700 10 6 0.000389060 -0.002609081 -0.001273441 11 6 0.000275360 -0.000082870 -0.003263421 12 1 -0.000014398 -0.000015949 0.000058067 13 1 -0.000230462 0.000104446 0.000363888 14 1 -0.000172572 0.000156330 -0.000272138 15 16 0.003411119 0.000425716 0.009256199 16 8 0.002159704 0.001323017 -0.001072983 17 8 -0.004348839 0.005740212 0.000237107 18 1 -0.000257513 -0.000491785 0.000126611 19 1 -0.000057461 -0.000092732 -0.000385886 ------------------------------------------------------------------- Cartesian Forces: Max 0.009256199 RMS 0.002002471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003853869 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26486 NET REACTION COORDINATE UP TO THIS POINT = 5.04081 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.596867 -1.133108 -0.188097 2 6 0 -1.460765 -1.386756 0.581346 3 6 0 -0.519294 -0.367038 0.784023 4 6 0 -0.767302 0.922758 0.269533 5 6 0 -1.940351 1.185586 -0.447170 6 6 0 -2.839106 0.148251 -0.700762 7 1 0 0.968859 -1.680469 1.664818 8 1 0 -3.295828 -1.941242 -0.401804 9 1 0 -1.280190 -2.383639 0.978518 10 6 0 0.834888 -0.642972 1.321488 11 6 0 0.367325 1.894930 0.323232 12 1 0 -2.129039 2.182640 -0.841746 13 1 0 -3.723542 0.330671 -1.308346 14 1 0 0.672940 2.155700 1.353830 15 16 0 1.978168 -0.288748 -0.107253 16 8 0 1.513858 1.310528 -0.334896 17 8 0 1.696508 -1.293896 -1.120606 18 1 0 1.113613 0.006522 2.167033 19 1 0 0.193716 2.824179 -0.251991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395389 0.000000 3 C 2.418304 1.402594 0.000000 4 C 2.789860 2.431455 1.410597 0.000000 5 C 2.423732 2.811546 2.438418 1.399566 0.000000 6 C 1.401209 2.428965 2.802077 2.415306 1.395756 7 H 4.055527 2.676425 2.171520 3.426057 4.597637 8 H 1.089632 2.154413 3.404915 3.878999 3.408289 9 H 2.158346 1.088177 2.164132 3.420230 3.899713 10 C 3.781009 2.524093 1.482841 2.474901 3.764801 11 C 4.268127 3.765368 2.472837 1.495119 2.534178 12 H 3.411789 3.900303 3.425677 2.162538 1.088765 13 H 2.160325 3.411840 3.889989 3.402885 2.156914 14 H 4.887273 4.206949 2.847861 2.184066 3.318736 15 S 4.653002 3.675057 2.652888 3.024453 4.200475 16 O 4.784451 4.118643 2.863549 2.391524 3.458290 17 O 4.396419 3.587984 3.065363 3.593939 4.452874 18 H 4.540161 3.329122 2.172246 2.824507 4.189385 19 H 4.842681 4.600405 3.430099 2.193387 2.697651 6 7 8 9 10 6 C 0.000000 7 H 4.841568 0.000000 8 H 2.159619 4.746207 0.000000 9 H 3.414772 2.454318 2.482700 0.000000 10 C 4.267758 1.101010 4.660264 2.760635 0.000000 11 C 3.792183 3.865898 5.353558 4.631399 2.766962 12 H 2.159353 5.550085 4.308288 4.988467 4.631256 13 H 1.088423 5.907878 2.483213 4.308967 5.351943 14 H 4.537143 3.860113 5.968108 4.955923 2.803541 15 S 4.873330 2.468972 5.534666 4.022979 1.863830 16 O 4.520292 3.638947 5.806166 4.814419 2.649674 17 O 4.777850 2.904736 5.085190 3.801920 2.670189 18 H 4.885522 1.766101 5.462223 3.585489 1.102034 19 H 4.069397 4.956496 5.908350 5.550488 3.861098 11 12 13 14 15 11 C 0.000000 12 H 2.769799 0.000000 13 H 4.673773 2.487960 0.000000 14 H 1.106134 3.559827 5.454078 0.000000 15 S 2.747468 4.849370 5.859676 3.132684 0.000000 16 O 1.445405 3.779970 5.416464 2.067185 1.680800 17 O 3.744330 5.176763 5.661396 4.366948 1.454833 18 H 2.742742 4.929811 5.965016 2.339757 2.450921 19 H 1.106583 2.480842 4.762183 1.804211 3.591036 16 17 18 19 16 O 0.000000 17 O 2.726486 0.000000 18 H 2.849610 3.583214 0.000000 19 H 2.010171 4.468939 3.825844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998531 0.8584861 0.7087710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3113446254 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000476 -0.000236 -0.000029 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700175157538E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001912875 0.000251513 0.001836400 2 6 -0.000393792 -0.000751501 -0.000731606 3 6 0.000759510 -0.001563221 -0.002741488 4 6 0.001237793 -0.001506280 -0.002952805 5 6 0.000048964 -0.000575869 -0.000441393 6 6 -0.001660773 0.000318420 0.001992203 7 1 -0.000050371 -0.000232917 -0.000239905 8 1 -0.000273221 0.000100240 0.000337580 9 1 -0.000059291 -0.000061935 -0.000051463 10 6 -0.000062156 -0.002051477 -0.000591596 11 6 0.000342955 -0.000331922 -0.002970551 12 1 0.000000562 -0.000037849 -0.000005180 13 1 -0.000233055 0.000097642 0.000358774 14 1 -0.000151437 0.000126521 -0.000255023 15 16 0.003634623 0.000560291 0.007324510 16 8 0.002494811 0.000794342 -0.000483848 17 8 -0.003459513 0.005366173 -0.000131487 18 1 -0.000245944 -0.000384370 0.000116637 19 1 -0.000016789 -0.000117800 -0.000369760 ------------------------------------------------------------------- Cartesian Forces: Max 0.007324510 RMS 0.001718909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004222913 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 5.30604 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.604250 -1.132204 -0.181304 2 6 0 -1.462371 -1.389526 0.578609 3 6 0 -0.516998 -0.372504 0.774603 4 6 0 -0.762990 0.917262 0.258889 5 6 0 -1.940265 1.183333 -0.449137 6 6 0 -2.845644 0.149330 -0.693253 7 1 0 0.966481 -1.690449 1.655821 8 1 0 -3.308663 -1.937593 -0.387245 9 1 0 -1.282598 -2.386598 0.975634 10 6 0 0.834196 -0.649937 1.319633 11 6 0 0.368634 1.893338 0.312276 12 1 0 -2.128790 2.180668 -0.843117 13 1 0 -3.734995 0.335008 -1.292651 14 1 0 0.666412 2.161368 1.343429 15 16 0 1.983357 -0.287928 -0.097591 16 8 0 1.521354 1.312340 -0.335500 17 8 0 1.687691 -1.279129 -1.121616 18 1 0 1.103556 -0.007502 2.173496 19 1 0 0.193310 2.818906 -0.268789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395555 0.000000 3 C 2.418166 1.402312 0.000000 4 C 2.790039 2.431589 1.410662 0.000000 5 C 2.423700 2.811451 2.438003 1.399311 0.000000 6 C 1.400961 2.428818 2.801697 2.415313 1.395874 7 H 4.054232 2.673998 2.171229 3.426755 4.597679 8 H 1.089615 2.154541 3.404818 3.879192 3.408302 9 H 2.158420 1.088163 2.164055 3.420410 3.899604 10 C 3.782632 2.523951 1.483156 2.476347 3.766572 11 C 4.270312 3.768383 2.476313 1.495375 2.532760 12 H 3.411624 3.900219 3.425431 2.162411 1.088778 13 H 2.160182 3.411811 3.889681 3.402809 2.156902 14 H 4.885658 4.210168 2.853862 2.183396 3.311285 15 S 4.665400 3.680191 2.649463 3.020262 4.205117 16 O 4.797935 4.127746 2.868084 2.393243 3.465886 17 O 4.396195 3.581319 3.046025 3.568720 4.435990 18 H 4.534079 3.322294 2.171710 2.829294 4.190602 19 H 4.842031 4.601116 3.431953 2.192990 2.694396 6 7 8 9 10 6 C 0.000000 7 H 4.840995 0.000000 8 H 2.159462 4.744687 0.000000 9 H 3.414561 2.450640 2.482737 0.000000 10 C 4.269866 1.101448 4.662056 2.759555 0.000000 11 C 3.792655 3.873766 5.356106 4.635133 2.774845 12 H 2.159322 5.550761 4.308131 4.988368 4.633476 13 H 1.088439 5.907609 2.483191 4.308887 5.354592 14 H 4.531104 3.876097 5.966400 4.961644 2.816408 15 S 4.885208 2.464864 5.550745 4.027740 1.860147 16 O 4.533348 3.645543 5.821838 4.823211 2.657476 17 O 4.772328 2.898877 5.092782 3.800995 2.661585 18 H 4.882523 1.766095 5.454386 3.576130 1.101980 19 H 4.067191 4.963487 5.907803 5.551952 3.868681 11 12 13 14 15 11 C 0.000000 12 H 2.766698 0.000000 13 H 4.673751 2.487656 0.000000 14 H 1.106250 3.548874 5.445814 0.000000 15 S 2.744675 4.853816 5.875012 3.132082 0.000000 16 O 1.444277 3.786188 5.431438 2.066538 1.682529 17 O 3.722969 5.158806 5.660407 4.353904 1.455515 18 H 2.759971 4.933163 5.961801 2.363070 2.451637 19 H 1.106821 2.475752 4.759162 1.804281 3.589707 16 17 18 19 16 O 0.000000 17 O 2.713182 0.000000 18 H 2.865589 3.579946 0.000000 19 H 2.009451 4.444590 3.844722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079020 0.8573062 0.7076926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3497980033 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000493 -0.000227 -0.000047 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708219779854E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001867022 0.000199728 0.001705638 2 6 -0.000468349 -0.000654898 -0.000700555 3 6 0.000448682 -0.001304738 -0.002177962 4 6 0.000966827 -0.001329799 -0.002596455 5 6 -0.000013141 -0.000632044 -0.000557507 6 6 -0.001685500 0.000281217 0.001887930 7 1 -0.000049623 -0.000171058 -0.000167319 8 1 -0.000249905 0.000087798 0.000308905 9 1 -0.000048312 -0.000060814 -0.000071200 10 6 -0.000239877 -0.001558807 -0.000346270 11 6 0.000343611 -0.000455080 -0.002690560 12 1 0.000009965 -0.000051473 -0.000047947 13 1 -0.000224132 0.000090853 0.000345790 14 1 -0.000145592 0.000108976 -0.000238447 15 16 0.003425797 0.000432146 0.005964974 16 8 0.002620557 0.000507169 0.000061731 17 8 -0.002612358 0.004927688 -0.000420462 18 1 -0.000218673 -0.000285223 0.000088901 19 1 0.000007045 -0.000131642 -0.000349184 ------------------------------------------------------------------- Cartesian Forces: Max 0.005964974 RMS 0.001496976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004552065 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 5.57144 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612288 -1.131350 -0.174118 2 6 0 -1.464440 -1.392234 0.575831 3 6 0 -0.515486 -0.377693 0.765955 4 6 0 -0.759145 0.911760 0.248195 5 6 0 -1.940394 1.180676 -0.451742 6 6 0 -2.852984 0.150396 -0.685254 7 1 0 0.963962 -1.698718 1.648765 8 1 0 -3.322003 -1.934032 -0.372152 9 1 0 -1.284943 -2.389713 0.971947 10 6 0 0.832923 -0.655917 1.318206 11 6 0 0.369982 1.891224 0.301061 12 1 0 -2.128154 2.177925 -0.846373 13 1 0 -3.747496 0.339524 -1.275847 14 1 0 0.659103 2.167193 1.332746 15 16 0 1.988739 -0.287297 -0.088600 16 8 0 1.530017 1.313697 -0.334511 17 8 0 1.680344 -1.263929 -1.123597 18 1 0 1.093497 -0.019064 2.178885 19 1 0 0.193693 2.812605 -0.286758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395722 0.000000 3 C 2.418329 1.402125 0.000000 4 C 2.790481 2.431702 1.410721 0.000000 5 C 2.423629 2.811104 2.437553 1.399134 0.000000 6 C 1.400737 2.428600 2.801568 2.415608 1.396004 7 H 4.053933 2.672500 2.170997 3.427140 4.597643 8 H 1.089593 2.154706 3.405000 3.879640 3.408311 9 H 2.158423 1.088159 2.163960 3.420526 3.899254 10 C 3.784514 2.524116 1.483440 2.477340 3.767900 11 C 4.272667 3.771168 2.479550 1.495685 2.531685 12 H 3.411394 3.899900 3.425126 2.162277 1.088804 13 H 2.160086 3.411750 3.889633 3.402998 2.156920 14 H 4.883956 4.213298 2.859608 2.182611 3.303785 15 S 4.678589 3.686028 2.647561 3.016958 4.210096 16 O 4.812761 4.137337 2.873309 2.396114 3.474937 17 O 4.398384 3.576896 3.029438 3.544932 4.420094 18 H 4.528426 3.316386 2.171131 2.833069 4.190951 19 H 4.841590 4.601536 3.433532 2.192552 2.691605 6 7 8 9 10 6 C 0.000000 7 H 4.841068 0.000000 8 H 2.159364 4.744363 0.000000 9 H 3.414267 2.448087 2.482713 0.000000 10 C 4.271990 1.101760 4.664151 2.758858 0.000000 11 C 3.793522 3.880310 5.358784 4.638458 2.781515 12 H 2.159216 5.551149 4.307941 4.988046 4.635088 13 H 1.088449 5.908098 2.483297 4.308767 5.357261 14 H 4.524881 3.890768 5.964557 4.967382 2.828493 15 S 4.897944 2.461852 5.567417 4.032605 1.857658 16 O 4.548295 3.650814 5.838772 4.831777 2.663980 17 O 4.769018 2.896246 5.102665 3.801529 2.655222 18 H 4.879213 1.766081 5.447158 3.568424 1.101930 19 H 4.065513 4.969064 5.907451 5.552910 3.874941 11 12 13 14 15 11 C 0.000000 12 H 2.763962 0.000000 13 H 4.674188 2.487254 0.000000 14 H 1.106401 3.538005 5.437209 0.000000 15 S 2.741928 4.858020 5.891252 3.132520 0.000000 16 O 1.443319 3.793561 5.448602 2.065597 1.683473 17 O 3.701580 5.140805 5.661774 4.341562 1.456069 18 H 2.774689 4.935381 5.958101 2.384192 2.452529 19 H 1.107046 2.471227 4.756826 1.804426 3.587597 16 17 18 19 16 O 0.000000 17 O 2.699892 0.000000 18 H 2.878187 3.577774 0.000000 19 H 2.008673 4.419114 3.861009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162329 0.8556015 0.7063905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3676148455 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715327501756E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001770395 0.000174743 0.001603244 2 6 -0.000515146 -0.000555997 -0.000598171 3 6 0.000252068 -0.001100167 -0.001801877 4 6 0.000760166 -0.001175096 -0.002322939 5 6 -0.000067712 -0.000639261 -0.000621491 6 6 -0.001632288 0.000252049 0.001763481 7 1 -0.000045299 -0.000125673 -0.000115366 8 1 -0.000226006 0.000078450 0.000284960 9 1 -0.000044724 -0.000054093 -0.000070027 10 6 -0.000308267 -0.001182316 -0.000273872 11 6 0.000298228 -0.000483180 -0.002426728 12 1 0.000012494 -0.000058582 -0.000072643 13 1 -0.000207585 0.000082637 0.000326380 14 1 -0.000147621 0.000099776 -0.000224111 15 16 0.003065116 0.000218065 0.004910064 16 8 0.002599954 0.000364590 0.000542052 17 8 -0.001854000 0.004447545 -0.000636287 18 1 -0.000189586 -0.000205835 0.000060085 19 1 0.000020604 -0.000137655 -0.000326753 ------------------------------------------------------------------- Cartesian Forces: Max 0.004910064 RMS 0.001310918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005017268 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26547 NET REACTION COORDINATE UP TO THIS POINT = 5.83691 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620792 -1.130480 -0.166476 2 6 0 -1.466941 -1.394797 0.573299 3 6 0 -0.514549 -0.382615 0.757761 4 6 0 -0.755718 0.906295 0.237359 5 6 0 -1.940765 1.177752 -0.454883 6 6 0 -2.860865 0.151439 -0.676913 7 1 0 0.961357 -1.705527 1.643265 8 1 0 -3.335686 -1.930487 -0.356421 9 1 0 -1.287473 -2.392734 0.968267 10 6 0 0.831293 -0.661078 1.316797 11 6 0 0.371186 1.888860 0.289686 12 1 0 -2.127404 2.174627 -0.851077 13 1 0 -3.760638 0.344078 -1.258316 14 1 0 0.650682 2.173475 1.321867 15 16 0 1.994094 -0.286980 -0.080245 16 8 0 1.539535 1.314837 -0.331778 17 8 0 1.674676 -1.248628 -1.126494 18 1 0 1.083657 -0.028405 2.182980 19 1 0 0.194611 2.805528 -0.305768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395888 0.000000 3 C 2.418631 1.401994 0.000000 4 C 2.791063 2.431814 1.410770 0.000000 5 C 2.423541 2.810636 2.437077 1.399008 0.000000 6 C 1.400534 2.428353 2.801554 2.416060 1.396138 7 H 4.054335 2.671706 2.170832 3.427322 4.597591 8 H 1.089571 2.154890 3.405308 3.880224 3.408321 9 H 2.158395 1.088158 2.163863 3.420612 3.898785 10 C 3.786466 2.524482 1.483695 2.477993 3.768879 11 C 4.275093 3.773797 2.482583 1.496023 2.530844 12 H 3.411135 3.899467 3.424785 2.162147 1.088836 13 H 2.160019 3.411678 3.889697 3.403332 2.156955 14 H 4.881990 4.216307 2.865236 2.181711 3.296043 15 S 4.692132 3.692308 2.646637 3.014340 4.215319 16 O 4.828584 4.147310 2.878837 2.399794 3.485174 17 O 4.403025 3.574970 3.015476 3.522868 4.405655 18 H 4.522991 3.311140 2.170478 2.835913 4.190497 19 H 4.841286 4.601765 3.434860 2.192076 2.689186 6 7 8 9 10 6 C 0.000000 7 H 4.841584 0.000000 8 H 2.159302 4.744885 0.000000 9 H 3.413942 2.446449 2.482670 0.000000 10 C 4.274002 1.101986 4.666344 2.758491 0.000000 11 C 3.794614 3.885885 5.361507 4.641516 2.787264 12 H 2.159071 5.551377 4.307736 4.987614 4.636247 13 H 1.088453 5.909086 2.483474 4.308638 5.359792 14 H 4.518264 3.904674 5.962406 4.973102 2.840306 15 S 4.911095 2.459534 5.584259 4.037605 1.855743 16 O 4.564662 3.654817 5.856664 4.840266 2.669016 17 O 4.767960 2.896402 5.114848 3.804119 2.650694 18 H 4.875508 1.766066 5.440319 3.561999 1.101924 19 H 4.064219 4.973555 5.907233 5.553528 3.880134 11 12 13 14 15 11 C 0.000000 12 H 2.761513 0.000000 13 H 4.674893 2.486806 0.000000 14 H 1.106581 3.526960 5.428054 0.000000 15 S 2.739518 4.862144 5.907878 3.134408 0.000000 16 O 1.442484 3.802019 5.467420 2.064428 1.683958 17 O 3.680826 5.123508 5.665397 4.330568 1.456513 18 H 2.787128 4.936574 5.953860 2.403593 2.453149 19 H 1.107260 2.467216 4.755005 1.804629 3.585054 16 17 18 19 16 O 0.000000 17 O 2.687227 0.000000 18 H 2.887236 3.576431 0.000000 19 H 2.007898 4.393218 3.874976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246697 0.8534941 0.7048905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3670019648 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000074 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721643016286E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001649584 0.000164269 0.001521351 2 6 -0.000541532 -0.000456939 -0.000465176 3 6 0.000128110 -0.000930215 -0.001541259 4 6 0.000599621 -0.001034065 -0.002101360 5 6 -0.000116125 -0.000616708 -0.000649155 6 6 -0.001529746 0.000224727 0.001621020 7 1 -0.000041964 -0.000094170 -0.000080639 8 1 -0.000203161 0.000072000 0.000265972 9 1 -0.000044607 -0.000044559 -0.000057091 10 6 -0.000331355 -0.000917124 -0.000270648 11 6 0.000232633 -0.000456350 -0.002183511 12 1 0.000010308 -0.000061121 -0.000084698 13 1 -0.000186931 0.000073340 0.000301838 14 1 -0.000152223 0.000094861 -0.000212919 15 16 0.002678428 0.000017616 0.004038573 16 8 0.002486535 0.000298366 0.000946870 17 8 -0.001204477 0.003953789 -0.000780948 18 1 -0.000162789 -0.000148326 0.000035614 19 1 0.000028860 -0.000139392 -0.000303835 ------------------------------------------------------------------- Cartesian Forces: Max 0.004038573 RMS 0.001151965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005768046 at pt 72 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 6.10240 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.629628 -1.129544 -0.158330 2 6 0 -1.469851 -1.397135 0.571223 3 6 0 -0.514039 -0.387262 0.749820 4 6 0 -0.752675 0.900917 0.226347 5 6 0 -1.941399 1.174666 -0.458476 6 6 0 -2.869066 0.152443 -0.668392 7 1 0 0.958619 -1.711258 1.638837 8 1 0 -3.349617 -1.926886 -0.339929 9 1 0 -1.290353 -2.395460 0.965191 10 6 0 0.829418 -0.665656 1.315173 11 6 0 0.372121 1.886437 0.278220 12 1 0 -2.126752 2.170942 -0.856865 13 1 0 -3.774066 0.348542 -1.240450 14 1 0 0.640978 2.180415 1.310820 15 16 0 1.999314 -0.286991 -0.072544 16 8 0 1.549647 1.315906 -0.327234 17 8 0 1.670775 -1.233505 -1.130196 18 1 0 1.074162 -0.036015 2.185801 19 1 0 0.195919 2.797850 -0.325729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396042 0.000000 3 C 2.418974 1.401898 0.000000 4 C 2.791720 2.431938 1.410807 0.000000 5 C 2.423454 2.810124 2.436586 1.398923 0.000000 6 C 1.400352 2.428093 2.801563 2.416585 1.396270 7 H 4.055085 2.671319 2.170724 3.427406 4.597541 8 H 1.089549 2.155076 3.405657 3.880882 3.408336 9 H 2.158356 1.088157 2.163772 3.420686 3.898268 10 C 3.788324 2.524908 1.483915 2.478450 3.769621 11 C 4.277525 3.776316 2.485437 1.496365 2.530161 12 H 3.410872 3.898990 3.424425 2.162036 1.088869 13 H 2.159968 3.411591 3.889776 3.403735 2.156996 14 H 4.879661 4.219179 2.870845 2.180703 3.287949 15 S 4.705779 3.698913 2.646371 3.012292 4.220734 16 O 4.845110 4.157545 2.884376 2.404028 3.496365 17 O 4.410079 3.575631 3.003998 3.502724 4.392982 18 H 4.517612 3.306284 2.169747 2.838069 4.189458 19 H 4.841091 4.601870 3.435954 2.191569 2.687094 6 7 8 9 10 6 C 0.000000 7 H 4.842299 0.000000 8 H 2.159265 4.745831 0.000000 9 H 3.413611 2.445365 2.482633 0.000000 10 C 4.275815 1.102150 4.668447 2.758286 0.000000 11 C 3.795801 3.890844 5.364222 4.644395 2.792414 12 H 2.158910 5.551533 4.307530 4.987132 4.637131 13 H 1.088453 5.910277 2.483680 4.308507 5.362077 14 H 4.511137 3.918368 5.959844 4.978769 2.852306 15 S 4.924353 2.457723 5.601054 4.042826 1.854131 16 O 4.582036 3.657659 5.875257 4.848732 2.672605 17 O 4.769095 2.898785 5.129292 3.809077 2.647671 18 H 4.871446 1.766057 5.433648 3.556375 1.101971 19 H 4.063216 4.977277 5.907128 5.553913 3.884554 11 12 13 14 15 11 C 0.000000 12 H 2.759299 0.000000 13 H 4.675719 2.486347 0.000000 14 H 1.106783 3.515577 5.418242 0.000000 15 S 2.737623 4.866314 5.924510 3.137971 0.000000 16 O 1.441751 3.811496 5.487410 2.063074 1.684145 17 O 3.661172 5.107463 5.671095 4.321329 1.456864 18 H 2.797776 4.937037 5.949151 2.421942 2.453368 19 H 1.107463 2.463721 4.753588 1.804881 3.582259 16 17 18 19 16 O 0.000000 17 O 2.675615 0.000000 18 H 2.892943 3.575718 0.000000 19 H 2.007172 4.367400 3.887144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330583 0.8510734 0.7032139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3491045149 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000539 -0.000146 -0.000082 Rot= 1.000000 0.000127 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727280085324E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001521944 0.000161786 0.001450092 2 6 -0.000555086 -0.000361242 -0.000325664 3 6 0.000047879 -0.000786398 -0.001346022 4 6 0.000472819 -0.000906059 -0.001908395 5 6 -0.000155399 -0.000579699 -0.000652948 6 6 -0.001402013 0.000198421 0.001467310 7 1 -0.000039781 -0.000073367 -0.000060178 8 1 -0.000181883 0.000067742 0.000250207 9 1 -0.000045866 -0.000034247 -0.000039198 10 6 -0.000332240 -0.000740649 -0.000297134 11 6 0.000165053 -0.000404721 -0.001963009 12 1 0.000006146 -0.000060824 -0.000089102 13 1 -0.000165000 0.000063872 0.000273808 14 1 -0.000156074 0.000091434 -0.000204991 15 16 0.002318804 -0.000128179 0.003301632 16 8 0.002317897 0.000270378 0.001269332 17 8 -0.000668891 0.003471023 -0.000861389 18 1 -0.000138887 -0.000109983 0.000016528 19 1 0.000034467 -0.000139287 -0.000280879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003471023 RMS 0.001016297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006826750 at pt 72 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 6.36791 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638701 -1.128504 -0.149666 2 6 0 -1.473163 -1.399183 0.569747 3 6 0 -0.513863 -0.391623 0.742045 4 6 0 -0.749989 0.895663 0.215191 5 6 0 -1.942289 1.171483 -0.462452 6 6 0 -2.877408 0.153395 -0.659852 7 1 0 0.955710 -1.716308 1.634947 8 1 0 -3.363725 -1.923171 -0.322624 9 1 0 -1.293695 -2.397751 0.963110 10 6 0 0.827375 -0.669888 1.313183 11 6 0 0.372722 1.884076 0.266720 12 1 0 -2.126308 2.166985 -0.863478 13 1 0 -3.787481 0.352823 -1.222630 14 1 0 0.629974 2.188112 1.299597 15 16 0 2.004354 -0.287274 -0.065525 16 8 0 1.560120 1.316989 -0.320902 17 8 0 1.668641 -1.218786 -1.134557 18 1 0 1.065111 -0.042474 2.187472 19 1 0 0.197531 2.789679 -0.346543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396174 0.000000 3 C 2.419314 1.401828 0.000000 4 C 2.792419 2.432079 1.410828 0.000000 5 C 2.423379 2.809598 2.436086 1.398876 0.000000 6 C 1.400191 2.427821 2.801554 2.417141 1.396395 7 H 4.055878 2.671075 2.170647 3.427464 4.597479 8 H 1.089527 2.155252 3.406005 3.881583 3.408360 9 H 2.158309 1.088155 2.163691 3.420756 3.897734 10 C 3.789978 2.525280 1.484098 2.478833 3.770221 11 C 4.279916 3.778744 2.488126 1.496695 2.529576 12 H 3.410619 3.898498 3.424056 2.161953 1.088902 13 H 2.159925 3.411482 3.889824 3.404169 2.157038 14 H 4.876940 4.221913 2.876501 2.179600 3.279464 15 S 4.719397 3.705811 2.646596 3.010739 4.226288 16 O 4.862084 4.167932 2.889743 2.408634 3.508287 17 O 4.419430 3.578845 2.994855 3.484608 4.382229 18 H 4.512195 3.301595 2.168945 2.839821 4.188107 19 H 4.840984 4.601888 3.436828 2.191036 2.685297 6 7 8 9 10 6 C 0.000000 7 H 4.843003 0.000000 8 H 2.159249 4.746829 0.000000 9 H 3.413282 2.444494 2.482611 0.000000 10 C 4.277391 1.102269 4.670321 2.758079 0.000000 11 C 3.796990 3.895470 5.366888 4.647144 2.797235 12 H 2.158740 5.551659 4.307331 4.986630 4.637881 13 H 1.088451 5.911422 2.483894 4.308374 5.364064 14 H 4.503470 3.932309 5.956835 4.984362 2.864841 15 S 4.937511 2.456297 5.617698 4.048373 1.852703 16 O 4.600054 3.659447 5.894310 4.857185 2.674852 17 O 4.772294 2.902749 5.145882 3.816491 2.645836 18 H 4.867142 1.766061 5.426987 3.551107 1.102066 19 H 4.062438 4.980468 5.907121 5.554132 3.888445 11 12 13 14 15 11 C 0.000000 12 H 2.757270 0.000000 13 H 4.676558 2.485895 0.000000 14 H 1.107001 3.503773 5.407756 0.000000 15 S 2.736306 4.870573 5.940873 3.143249 0.000000 16 O 1.441112 3.821863 5.508137 2.061564 1.684109 17 O 3.642903 5.092992 5.678643 4.314034 1.457137 18 H 2.807184 4.937120 5.944132 2.439914 2.453181 19 H 1.107656 2.460731 4.752486 1.805178 3.579277 16 17 18 19 16 O 0.000000 17 O 2.665327 0.000000 18 H 2.895706 3.575449 0.000000 19 H 2.006520 4.341996 3.898079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8412843 0.8484078 0.7013819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3149926489 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732333953084E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001397026 0.000163940 0.001381983 2 6 -0.000560883 -0.000272962 -0.000193304 3 6 -0.000006264 -0.000665741 -0.001187364 4 6 0.000372281 -0.000792738 -0.001730792 5 6 -0.000182656 -0.000537715 -0.000641642 6 6 -0.001265331 0.000174472 0.001310251 7 1 -0.000038010 -0.000060423 -0.000050448 8 1 -0.000162366 0.000065046 0.000235990 9 1 -0.000047529 -0.000024351 -0.000020539 10 6 -0.000320318 -0.000628722 -0.000334677 11 6 0.000105613 -0.000346808 -0.001765059 12 1 0.000002023 -0.000058996 -0.000089266 13 1 -0.000143704 0.000055069 0.000244093 14 1 -0.000157428 0.000087884 -0.000199808 15 16 0.002005833 -0.000212109 0.002679441 16 8 0.002117916 0.000260551 0.001506315 17 8 -0.000242963 0.003018588 -0.000889763 18 1 -0.000117775 -0.000086382 0.000002536 19 1 0.000038588 -0.000138603 -0.000257948 ------------------------------------------------------------------- Cartesian Forces: Max 0.003018588 RMS 0.000901029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008174650 at pt 72 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 6.63343 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.647943 -1.127325 -0.140509 2 6 0 -1.476874 -1.400900 0.568961 3 6 0 -0.513958 -0.395709 0.734417 4 6 0 -0.747635 0.890551 0.203970 5 6 0 -1.943401 1.168245 -0.466751 6 6 0 -2.885752 0.154295 -0.651435 7 1 0 0.952627 -1.721039 1.631096 8 1 0 -3.377949 -1.919292 -0.304528 9 1 0 -1.297573 -2.399526 0.962249 10 6 0 0.825225 -0.673983 1.310729 11 6 0 0.372968 1.881833 0.255232 12 1 0 -2.126084 2.162830 -0.870740 13 1 0 -3.800647 0.356873 -1.205190 14 1 0 0.617768 2.196576 1.288171 15 16 0 2.009208 -0.287744 -0.059196 16 8 0 1.570744 1.318134 -0.312904 17 8 0 1.668199 -1.204629 -1.139424 18 1 0 1.056577 -0.048336 2.188158 19 1 0 0.199388 2.781083 -0.368086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396278 0.000000 3 C 2.419638 1.401782 0.000000 4 C 2.793145 2.432233 1.410831 0.000000 5 C 2.423315 2.809067 2.435584 1.398870 0.000000 6 C 1.400053 2.427537 2.801517 2.417713 1.396506 7 H 4.056499 2.670786 2.170577 3.427533 4.597381 8 H 1.089507 2.155412 3.406341 3.882312 3.408392 9 H 2.158255 1.088153 2.163618 3.420822 3.897195 10 C 3.791373 2.525528 1.484245 2.479228 3.770747 11 C 4.282236 3.781095 2.490674 1.497003 2.529038 12 H 3.410380 3.897997 3.423683 2.161901 1.088934 13 H 2.159888 3.411348 3.889831 3.404618 2.157077 14 H 4.873839 4.224527 2.882255 2.178421 3.270597 15 S 4.732923 3.713013 2.647234 3.009621 4.231918 16 O 4.879273 4.178374 2.894844 2.413476 3.520703 17 O 4.430901 3.584492 2.987882 3.468536 4.373406 18 H 4.506703 3.296908 2.168089 2.841424 4.186703 19 H 4.840944 4.601836 3.437497 2.190482 2.683752 6 7 8 9 10 6 C 0.000000 7 H 4.843551 0.000000 8 H 2.159252 4.747614 0.000000 9 H 3.412959 2.443585 2.482602 0.000000 10 C 4.278725 1.102357 4.671887 2.757755 0.000000 11 C 3.798116 3.899961 5.369475 4.649797 2.801930 12 H 2.158565 5.551764 4.307143 4.986117 4.638593 13 H 1.088446 5.912348 2.484108 4.308237 5.365744 14 H 4.495290 3.946826 5.953387 4.989881 2.878135 15 S 4.950432 2.455155 5.634146 4.054353 1.851403 16 O 4.618385 3.660297 5.913591 4.865619 2.675914 17 O 4.777371 2.907663 5.164436 3.826305 2.644889 18 H 4.862747 1.766086 5.420239 3.545839 1.102198 19 H 4.061821 4.983292 5.907192 5.554223 3.891988 11 12 13 14 15 11 C 0.000000 12 H 2.755364 0.000000 13 H 4.677328 2.485457 0.000000 14 H 1.107228 3.491527 5.396642 0.000000 15 S 2.735546 4.874890 5.956782 3.150136 0.000000 16 O 1.440556 3.832914 5.529198 2.059919 1.683883 17 O 3.626147 5.080212 5.687784 4.308692 1.457346 18 H 2.815862 4.937149 5.938993 2.458081 2.452637 19 H 1.107838 2.458194 4.751612 1.805513 3.576110 16 17 18 19 16 O 0.000000 17 O 2.656495 0.000000 18 H 2.896018 3.575458 0.000000 19 H 2.005961 4.317206 3.908295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492720 0.8455532 0.6994183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2660073911 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736884581978E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001279205 0.000169035 0.001312705 2 6 -0.000561101 -0.000195204 -0.000075499 3 6 -0.000044250 -0.000566901 -0.001050552 4 6 0.000293297 -0.000695126 -0.001563064 5 6 -0.000196788 -0.000495708 -0.000620840 6 6 -0.001129446 0.000154155 0.001156760 7 1 -0.000036067 -0.000052939 -0.000047749 8 1 -0.000144670 0.000063434 0.000222257 9 1 -0.000049136 -0.000015460 -0.000003421 10 6 -0.000300674 -0.000560728 -0.000372156 11 6 0.000058565 -0.000292602 -0.001588122 12 1 -0.000001007 -0.000056439 -0.000087172 13 1 -0.000124070 0.000047439 0.000214368 14 1 -0.000155622 0.000083410 -0.000196460 15 16 0.001742256 -0.000243239 0.002161539 16 8 0.001901900 0.000257612 0.001659646 17 8 0.000083686 0.002610124 -0.000880084 18 1 -0.000099346 -0.000073102 -0.000007081 19 1 0.000041678 -0.000137759 -0.000235074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002610124 RMS 0.000803130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009782907 at pt 72 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 6.89898 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.657301 -1.125977 -0.130906 2 6 0 -1.480983 -1.402268 0.568906 3 6 0 -0.514284 -0.399549 0.726958 4 6 0 -0.745579 0.885577 0.192777 5 6 0 -1.944678 1.164975 -0.471324 6 6 0 -2.893990 0.155155 -0.643258 7 1 0 0.949404 -1.725747 1.626882 8 1 0 -3.392243 -1.915200 -0.285722 9 1 0 -1.302039 -2.400756 0.962707 10 6 0 0.823023 -0.678112 1.307769 11 6 0 0.372874 1.879723 0.243791 12 1 0 -2.126023 2.158524 -0.878535 13 1 0 -3.813386 0.360690 -1.188391 14 1 0 0.604539 2.205750 1.276508 15 16 0 2.013890 -0.288309 -0.053536 16 8 0 1.581324 1.319358 -0.303438 17 8 0 1.669318 -1.191112 -1.144652 18 1 0 1.048602 -0.054073 2.188043 19 1 0 0.201450 2.772100 -0.390213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396352 0.000000 3 C 2.419948 1.401760 0.000000 4 C 2.793886 2.432391 1.410814 0.000000 5 C 2.423258 2.808528 2.435086 1.398904 0.000000 6 C 1.399937 2.427241 2.801462 2.418293 1.396601 7 H 4.056830 2.670343 2.170495 3.427628 4.597223 8 H 1.089486 2.155552 3.406665 3.883058 3.408426 9 H 2.158190 1.088153 2.163553 3.420880 3.896648 10 C 3.792496 2.525621 1.484361 2.479686 3.771248 11 C 4.284459 3.783378 2.493107 1.497286 2.528497 12 H 3.410154 3.897486 3.423309 2.161881 1.088965 13 H 2.159858 3.411190 3.889807 3.405080 2.157111 14 H 4.870403 4.227044 2.888141 2.177189 3.261386 15 S 4.746336 3.720548 2.648247 3.008878 4.237551 16 O 4.896466 4.188789 2.899643 2.418444 3.533371 17 O 4.444273 3.592390 2.982887 3.454429 4.366404 18 H 4.501135 3.292117 2.167195 2.843082 4.185455 19 H 4.840941 4.601721 3.437980 2.189911 2.682405 6 7 8 9 10 6 C 0.000000 7 H 4.843863 0.000000 8 H 2.159272 4.748036 0.000000 9 H 3.412639 2.442491 2.482598 0.000000 10 C 4.279839 1.102427 4.673122 2.757255 0.000000 11 C 3.799130 3.904452 5.371957 4.652383 2.806636 12 H 2.158383 5.551840 4.306967 4.985594 4.639321 13 H 1.088441 5.912965 2.484321 4.308093 5.367142 14 H 4.486664 3.962116 5.949543 4.995339 2.892295 15 S 4.963036 2.454214 5.650395 4.060858 1.850207 16 O 4.636732 3.660345 5.932878 4.874028 2.675985 17 O 4.784101 2.912991 5.184734 3.838380 2.644571 18 H 4.858402 1.766135 5.413355 3.540322 1.102357 19 H 4.061304 4.985854 5.907312 5.554215 3.895313 11 12 13 14 15 11 C 0.000000 12 H 2.753512 0.000000 13 H 4.677967 2.485037 0.000000 14 H 1.107460 3.478852 5.384983 0.000000 15 S 2.735270 4.879189 5.972122 3.158420 0.000000 16 O 1.440076 3.844392 5.550232 2.058162 1.683496 17 O 3.610896 5.069072 5.698250 4.305165 1.457504 18 H 2.824233 4.937380 5.933907 2.476871 2.451800 19 H 1.108009 2.456026 4.750883 1.805877 3.572729 16 17 18 19 16 O 0.000000 17 O 2.649121 0.000000 18 H 2.894406 3.575612 0.000000 19 H 2.005503 4.293119 3.918204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8569812 0.8425564 0.6973494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2038530706 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000577 -0.000102 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.740997438667E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001169624 0.000175746 0.001240558 2 6 -0.000556320 -0.000129522 0.000024045 3 6 -0.000071333 -0.000487773 -0.000928625 4 6 0.000232201 -0.000612946 -0.001403930 5 6 -0.000198927 -0.000455818 -0.000593959 6 6 -0.000999641 0.000138089 0.001011913 7 1 -0.000033727 -0.000048940 -0.000048968 8 1 -0.000128706 0.000062553 0.000208515 9 1 -0.000050398 -0.000007821 0.000011056 10 6 -0.000276748 -0.000520567 -0.000402702 11 6 0.000024655 -0.000246560 -0.001430010 12 1 -0.000002640 -0.000053614 -0.000083853 13 1 -0.000106502 0.000041145 0.000185931 14 1 -0.000150689 0.000077765 -0.000193950 15 16 0.001522661 -0.000236637 0.001738760 16 8 0.001680550 0.000255008 0.001736195 17 8 0.000324779 0.002253060 -0.000845370 18 1 -0.000083506 -0.000066463 -0.000013198 19 1 0.000043915 -0.000136704 -0.000212406 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253060 RMS 0.000719416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011612772 at pt 72 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 7.16454 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.666739 -1.124434 -0.120917 2 6 0 -1.485480 -1.403291 0.569585 3 6 0 -0.514810 -0.403188 0.719699 4 6 0 -0.743782 0.880718 0.181700 5 6 0 -1.946052 1.161684 -0.476127 6 6 0 -2.902046 0.155994 -0.635398 7 1 0 0.946088 -1.730656 1.622022 8 1 0 -3.406571 -1.910847 -0.266311 9 1 0 -1.307116 -2.401449 0.964488 10 6 0 0.820807 -0.682403 1.304303 11 6 0 0.372476 1.877729 0.232419 12 1 0 -2.126034 2.154097 -0.886778 13 1 0 -3.825581 0.364303 -1.172410 14 1 0 0.590507 2.215532 1.264570 15 16 0 2.018421 -0.288887 -0.048490 16 8 0 1.591692 1.320658 -0.292755 17 8 0 1.671841 -1.178235 -1.150127 18 1 0 1.041191 -0.060051 2.187305 19 1 0 0.203682 2.762755 -0.412776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420254 1.401763 0.000000 4 C 2.794633 2.432544 1.410775 0.000000 5 C 2.423201 2.807978 2.434600 1.398975 0.000000 6 C 1.399842 2.426936 2.801405 2.418880 1.396676 7 H 4.056829 2.669703 2.170388 3.427749 4.596992 8 H 1.089466 2.155673 3.406983 3.883812 3.408458 9 H 2.158111 1.088155 2.163496 3.420924 3.896092 10 C 3.793366 2.525560 1.484452 2.480227 3.771751 11 C 4.286567 3.785601 2.495456 1.497543 2.527911 12 H 3.409937 3.896962 3.422940 2.161888 1.088995 13 H 2.159836 3.411013 3.889772 3.405552 2.157141 14 H 4.866683 4.229493 2.894185 2.175928 3.251885 15 S 4.759634 3.728436 2.649612 3.008443 4.243122 16 O 4.913475 4.199108 2.904145 2.423446 3.546058 17 O 4.459311 3.602324 2.979663 3.442134 4.361038 18 H 4.495503 3.287154 2.166276 2.844930 4.184511 19 H 4.840944 4.601548 3.438303 2.189327 2.681193 6 7 8 9 10 6 C 0.000000 7 H 4.843917 0.000000 8 H 2.159306 4.748043 0.000000 9 H 3.412324 2.441156 2.482593 0.000000 10 C 4.280770 1.102486 4.674038 2.756565 0.000000 11 C 3.799997 3.909024 5.374313 4.654924 2.811443 12 H 2.158195 5.551875 4.306800 4.985059 4.640091 13 H 1.088435 5.913251 2.484531 4.307944 5.368298 14 H 4.477668 3.978267 5.945354 5.000753 2.907343 15 S 4.975277 2.453408 5.666458 4.067953 1.849103 16 O 4.654839 3.659739 5.951970 4.882399 2.675277 17 O 4.792240 2.918338 5.206546 3.852536 2.644680 18 H 4.854220 1.766214 5.406317 3.534398 1.102535 19 H 4.060827 4.988218 5.907448 5.554131 3.898502 11 12 13 14 15 11 C 0.000000 12 H 2.751642 0.000000 13 H 4.678428 2.484635 0.000000 14 H 1.107693 3.465785 5.372872 0.000000 15 S 2.735374 4.883381 5.986837 3.167835 0.000000 16 O 1.439660 3.856030 5.570929 2.056315 1.682973 17 O 3.597040 5.059412 5.709779 4.303220 1.457622 18 H 2.832622 4.937991 5.929017 2.496564 2.450740 19 H 1.108170 2.454123 4.750219 1.806261 3.569104 16 17 18 19 16 O 0.000000 17 O 2.643100 0.000000 18 H 2.891385 3.575823 0.000000 19 H 2.005148 4.269728 3.928114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644009 0.8394574 0.6952028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1305108622 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000581 -0.000100 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744724509120E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067854 0.000182941 0.001165277 2 6 -0.000546238 -0.000075959 0.000104172 3 6 -0.000090493 -0.000425412 -0.000818396 4 6 0.000185553 -0.000544389 -0.001253846 5 6 -0.000191552 -0.000418688 -0.000562951 6 6 -0.000878669 0.000125926 0.000878913 7 1 -0.000031034 -0.000046875 -0.000051834 8 1 -0.000114273 0.000062096 0.000194609 9 1 -0.000051100 -0.000001460 0.000022499 10 6 -0.000251079 -0.000496426 -0.000422819 11 6 0.000002629 -0.000209756 -0.001288382 12 1 -0.000003036 -0.000050741 -0.000079817 13 1 -0.000091028 0.000036098 0.000159667 14 1 -0.000143075 0.000071035 -0.000191451 15 16 0.001338820 -0.000207553 0.001400297 16 8 0.001462111 0.000249246 0.001746808 17 8 0.000495018 0.001948889 -0.000795852 18 1 -0.000070102 -0.000063735 -0.000016703 19 1 0.000045401 -0.000135236 -0.000190194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948889 RMS 0.000646853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013617134 at pt 72 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 7.43014 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676227 -1.122675 -0.110604 2 6 0 -1.490348 -1.403989 0.570969 3 6 0 -0.515511 -0.406677 0.712669 4 6 0 -0.742203 0.875945 0.170811 5 6 0 -1.947459 1.158379 -0.481120 6 6 0 -2.909869 0.156837 -0.627904 7 1 0 0.942727 -1.735922 1.616346 8 1 0 -3.420908 -1.906194 -0.246405 9 1 0 -1.312806 -2.401639 0.967531 10 6 0 0.818609 -0.686949 1.300360 11 6 0 0.371825 1.875817 0.221127 12 1 0 -2.126022 2.149570 -0.895404 13 1 0 -3.837167 0.367755 -1.157347 14 1 0 0.575895 2.225799 1.252322 15 16 0 2.022825 -0.289419 -0.043980 16 8 0 1.601711 1.322012 -0.281118 17 8 0 1.675600 -1.165941 -1.155764 18 1 0 1.034320 -0.066532 2.186111 19 1 0 0.206062 2.753059 -0.435641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396419 0.000000 3 C 2.420563 1.401791 0.000000 4 C 2.795376 2.432683 1.410716 0.000000 5 C 2.423137 2.807413 2.434134 1.399081 0.000000 6 C 1.399764 2.426626 2.801362 2.419470 1.396733 7 H 4.056508 2.668867 2.170249 3.427887 4.596686 8 H 1.089447 2.155776 3.407302 3.884563 3.408482 9 H 2.158018 1.088158 2.163448 3.420951 3.895523 10 C 3.794016 2.525360 1.484523 2.480857 3.772273 11 C 4.288545 3.787770 2.497751 1.497776 2.527241 12 H 3.409726 3.896423 3.422579 2.161918 1.089026 13 H 2.159823 3.410823 3.889743 3.406033 2.157165 14 H 4.862730 4.231898 2.900400 2.174662 3.242149 15 S 4.772824 3.736685 2.651305 3.008254 4.248573 16 O 4.930144 4.209271 2.908368 2.428404 3.558565 17 O 4.475783 3.614070 2.978002 3.431453 4.357082 18 H 4.489822 3.281985 2.165342 2.847056 4.183962 19 H 4.840925 4.601317 3.438491 2.188732 2.680061 6 7 8 9 10 6 C 0.000000 7 H 4.843727 0.000000 8 H 2.159352 4.747647 0.000000 9 H 3.412012 2.439583 2.482580 0.000000 10 C 4.281556 1.102541 4.674671 2.755697 0.000000 11 C 3.800692 3.913722 5.376525 4.657438 2.816403 12 H 2.157999 5.551861 4.306641 4.984512 4.640913 13 H 1.088429 5.913224 2.484740 4.307790 5.369262 14 H 4.468378 3.995286 5.940874 5.006144 2.923237 15 S 4.987142 2.452685 5.682356 4.075667 1.848084 16 O 4.672498 3.658632 5.970697 4.890716 2.673994 17 O 4.801552 2.923453 5.229657 3.868579 2.645073 18 H 4.850278 1.766320 5.399125 3.527983 1.102725 19 H 4.060339 4.990418 5.907568 5.553986 3.901611 11 12 13 14 15 11 C 0.000000 12 H 2.749695 0.000000 13 H 4.678680 2.484250 0.000000 14 H 1.107924 3.452375 5.360405 0.000000 15 S 2.735750 4.887384 6.000914 3.178101 0.000000 16 O 1.439294 3.867582 5.591044 2.054401 1.682344 17 O 3.584403 5.051013 5.722135 4.302572 1.457710 18 H 2.841263 4.939089 5.924416 2.517319 2.449515 19 H 1.108321 2.452386 4.749551 1.806654 3.565207 16 17 18 19 16 O 0.000000 17 O 2.638252 0.000000 18 H 2.887421 3.576041 0.000000 19 H 2.004896 4.246961 3.938234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715420 0.8362889 0.6930049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0480587244 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000206 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748106234697E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972755 0.000189420 0.001087367 2 6 -0.000530631 -0.000033563 0.000165311 3 6 -0.000103543 -0.000376206 -0.000718380 4 6 0.000150167 -0.000486935 -0.001113566 5 6 -0.000177881 -0.000384274 -0.000528960 6 6 -0.000767758 0.000116906 0.000759345 7 1 -0.000028150 -0.000045612 -0.000054906 8 1 -0.000101113 0.000061789 0.000180549 9 1 -0.000051085 0.000003705 0.000030937 10 6 -0.000225449 -0.000480090 -0.000431571 11 6 -0.000009636 -0.000181383 -0.001161036 12 1 -0.000002563 -0.000047917 -0.000075293 13 1 -0.000077503 0.000032077 0.000136064 14 1 -0.000133423 0.000063489 -0.000188434 15 16 0.001182647 -0.000168510 0.001133676 16 8 0.001253035 0.000239119 0.001704666 17 8 0.000608302 0.001694214 -0.000738658 18 1 -0.000058897 -0.000063039 -0.000018400 19 1 0.000046235 -0.000133191 -0.000168712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704666 RMS 0.000582861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015759837 at pt 72 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.69575 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685739 -1.120688 -0.100027 2 6 0 -1.495561 -1.404388 0.573010 3 6 0 -0.516366 -0.410064 0.705889 4 6 0 -0.740803 0.871227 0.160161 5 6 0 -1.948847 1.155060 -0.486268 6 6 0 -2.917429 0.157706 -0.620789 7 1 0 0.939361 -1.741640 1.609773 8 1 0 -3.435233 -1.901210 -0.226110 9 1 0 -1.319084 -2.401370 0.971738 10 6 0 0.816445 -0.691806 1.295988 11 6 0 0.370972 1.873948 0.209909 12 1 0 -2.125907 2.144956 -0.904359 13 1 0 -3.848120 0.371096 -1.143232 14 1 0 0.560910 2.236433 1.239727 15 16 0 2.027122 -0.289866 -0.039916 16 8 0 1.611280 1.323393 -0.268781 17 8 0 1.680436 -1.154133 -1.161507 18 1 0 1.027946 -0.073683 2.184599 19 1 0 0.208575 2.743018 -0.458700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420882 1.401841 0.000000 4 C 2.796105 2.432802 1.410638 0.000000 5 C 2.423061 2.806833 2.433692 1.399215 0.000000 6 C 1.399702 2.426315 2.801347 2.420062 1.396769 7 H 4.055903 2.667857 2.170078 3.428031 4.596303 8 H 1.089428 2.155865 3.407627 3.885301 3.408492 9 H 2.157909 1.088164 2.163407 3.420959 3.894943 10 C 3.794482 2.525042 1.484580 2.481572 3.772823 11 C 4.290383 3.789891 2.500016 1.497988 2.526464 12 H 3.409515 3.895869 3.422229 2.161967 1.089056 13 H 2.159820 3.410625 3.889736 3.406521 2.157184 14 H 4.858593 4.234284 2.906794 2.173409 3.232229 15 S 4.785911 3.745281 2.653301 3.008252 4.253866 16 O 4.946351 4.219225 2.912342 2.433257 3.570734 17 O 4.493478 3.627414 2.977708 3.422176 4.354310 18 H 4.484105 3.276596 2.164402 2.849505 4.183854 19 H 4.840860 4.601030 3.438566 2.188128 2.678962 6 7 8 9 10 6 C 0.000000 7 H 4.843321 0.000000 8 H 2.159405 4.746893 0.000000 9 H 3.411704 2.437807 2.482556 0.000000 10 C 4.282234 1.102597 4.675062 2.754674 0.000000 11 C 3.801201 3.918566 5.378581 4.659937 2.821544 12 H 2.157795 5.551788 4.306485 4.983952 4.641786 13 H 1.088424 5.912923 2.484947 4.307631 5.370077 14 H 4.458864 4.013131 5.936154 5.011528 2.939906 15 S 4.998632 2.452008 5.698106 4.083991 1.847142 16 O 4.689557 3.657166 5.988921 4.898957 2.672320 17 O 4.811825 2.928198 5.253871 3.886316 2.645658 18 H 4.846621 1.766452 5.391784 3.521038 1.102923 19 H 4.059804 4.992473 5.907646 5.553793 3.904671 11 12 13 14 15 11 C 0.000000 12 H 2.747625 0.000000 13 H 4.678707 2.483880 0.000000 14 H 1.108150 3.438670 5.347665 0.000000 15 S 2.736300 4.891142 6.014370 3.188958 0.000000 16 O 1.438965 3.878852 5.610400 2.052442 1.681639 17 O 3.572779 5.043645 5.735119 4.302929 1.457777 18 H 2.850313 4.940730 5.920162 2.539201 2.448174 19 H 1.108464 2.450733 4.748829 1.807048 3.561023 16 17 18 19 16 O 0.000000 17 O 2.634364 0.000000 18 H 2.882911 3.576247 0.000000 19 H 2.004741 4.224701 3.948697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784291 0.8330776 0.6907790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9584856138 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000576 -0.000109 -0.000154 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751174051690E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000883217 0.000194205 0.001007540 2 6 -0.000509416 -0.000000842 0.000208909 3 6 -0.000111770 -0.000336721 -0.000627802 4 6 0.000123162 -0.000437853 -0.000983705 5 6 -0.000160919 -0.000352202 -0.000492621 6 6 -0.000667329 0.000109971 0.000653614 7 1 -0.000025257 -0.000044395 -0.000057374 8 1 -0.000088977 0.000061394 0.000166408 9 1 -0.000050265 0.000007806 0.000036614 10 6 -0.000200952 -0.000466145 -0.000429708 11 6 -0.000014452 -0.000159752 -0.001046092 12 1 -0.000001630 -0.000045165 -0.000070388 13 1 -0.000065731 0.000028827 0.000115299 14 1 -0.000122426 0.000055457 -0.000184686 15 16 0.001047436 -0.000128320 0.000925736 16 8 0.001058094 0.000224931 0.001623569 17 8 0.000676716 0.001482480 -0.000678166 18 1 -0.000049601 -0.000063151 -0.000018949 19 1 0.000046533 -0.000130526 -0.000148196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623569 RMS 0.000525446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018030292 at pt 72 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.96139 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695254 -1.118466 -0.089239 2 6 0 -1.501082 -1.404517 0.575648 3 6 0 -0.517355 -0.413390 0.699370 4 6 0 -0.739548 0.866539 0.149781 5 6 0 -1.950178 1.151732 -0.491533 6 6 0 -2.924718 0.158620 -0.614049 7 1 0 0.936016 -1.747860 1.602284 8 1 0 -3.449520 -1.895880 -0.205523 9 1 0 -1.325907 -2.400689 0.976985 10 6 0 0.814325 -0.697007 1.291240 11 6 0 0.369967 1.872087 0.198751 12 1 0 -2.125636 2.140265 -0.913586 13 1 0 -3.858451 0.374368 -1.130044 14 1 0 0.545723 2.247334 1.226752 15 16 0 2.031329 -0.290210 -0.036210 16 8 0 1.620336 1.324771 -0.255965 17 8 0 1.686202 -1.142703 -1.167318 18 1 0 1.022017 -0.081605 2.182884 19 1 0 0.211214 2.732630 -0.481879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421215 1.401913 0.000000 4 C 2.796813 2.432898 1.410544 0.000000 5 C 2.422969 2.806238 2.433277 1.399373 0.000000 6 C 1.399653 2.426008 2.801368 2.420652 1.396786 7 H 4.055060 2.666704 2.169874 3.428171 4.595848 8 H 1.089409 2.155940 3.407962 3.886020 3.408485 9 H 2.157787 1.088171 2.163374 3.420945 3.894350 10 C 3.794798 2.524629 1.484627 2.482362 3.773405 11 C 4.292077 3.791966 2.502271 1.498181 2.525564 12 H 3.409302 3.895300 3.421892 2.162029 1.089087 13 H 2.159828 3.410426 3.889761 3.407014 2.157197 14 H 4.854315 4.236669 2.913369 2.172184 3.222168 15 S 4.798897 3.754195 2.655568 3.008392 4.258981 16 O 4.962008 4.228929 2.916091 2.437962 3.582458 17 O 4.512206 3.642150 2.978604 3.414098 4.352514 18 H 4.478362 3.270983 2.163460 2.852296 4.184204 19 H 4.840730 4.600686 3.438547 2.187519 2.677862 6 7 8 9 10 6 C 0.000000 7 H 4.842733 0.000000 8 H 2.159463 4.745841 0.000000 9 H 3.411400 2.435873 2.482517 0.000000 10 C 4.282834 1.102656 4.675251 2.753522 0.000000 11 C 3.801521 3.923561 5.380473 4.662429 2.826876 12 H 2.157585 5.551651 4.306331 4.983381 4.642708 13 H 1.088419 5.912393 2.485154 4.307470 5.370782 14 H 4.449184 4.031740 5.931240 5.016922 2.957270 15 S 5.009766 2.451350 5.713717 4.092887 1.846269 16 O 4.705916 3.655468 6.006545 4.907093 2.670409 17 O 4.822876 2.932523 5.279012 3.905556 2.646379 18 H 4.843269 1.766606 5.384304 3.513558 1.103125 19 H 4.059196 4.994383 5.907661 5.553557 3.907698 11 12 13 14 15 11 C 0.000000 12 H 2.745404 0.000000 13 H 4.678502 2.483525 0.000000 14 H 1.108371 3.424714 5.334720 0.000000 15 S 2.736943 4.894625 6.027243 3.200192 0.000000 16 O 1.438661 3.889704 5.628889 2.050455 1.680884 17 O 3.561962 5.037099 5.748572 4.304023 1.457828 18 H 2.859871 4.942929 5.916280 2.562225 2.446754 19 H 1.108601 2.449109 4.748020 1.807437 3.556544 16 17 18 19 16 O 0.000000 17 O 2.631222 0.000000 18 H 2.878170 3.576440 0.000000 19 H 2.004677 4.202811 3.959581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8850928 0.8298446 0.6885438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8635672416 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753952921231E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000798212 0.000196399 0.000926685 2 6 -0.000483039 0.000023735 0.000236826 3 6 -0.000116029 -0.000303826 -0.000546201 4 6 0.000102319 -0.000394843 -0.000864447 5 6 -0.000143315 -0.000322094 -0.000454438 6 6 -0.000577215 0.000104370 0.000561285 7 1 -0.000022486 -0.000042774 -0.000058865 8 1 -0.000077675 0.000060718 0.000152279 9 1 -0.000048625 0.000010979 0.000039878 10 6 -0.000178151 -0.000451248 -0.000418862 11 6 -0.000013944 -0.000142957 -0.000942035 12 1 -0.000000592 -0.000042472 -0.000065149 13 1 -0.000055514 0.000026115 0.000097336 14 1 -0.000110721 0.000047255 -0.000180255 15 16 0.000928110 -0.000092281 0.000763843 16 8 0.000880393 0.000207802 0.001516525 17 8 0.000710173 0.001305759 -0.000616751 18 1 -0.000041905 -0.000063309 -0.000018849 19 1 0.000046428 -0.000127329 -0.000128805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516525 RMS 0.000473181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020457486 at pt 72 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.22704 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704748 -1.116013 -0.078292 2 6 0 -1.506871 -1.404405 0.578815 3 6 0 -0.518461 -0.416681 0.693111 4 6 0 -0.738412 0.861861 0.139687 5 6 0 -1.951434 1.148398 -0.496878 6 6 0 -2.931738 0.159591 -0.607659 7 1 0 0.932706 -1.754595 1.593904 8 1 0 -3.463743 -1.890202 -0.184737 9 1 0 -1.333212 -2.399644 0.983139 10 6 0 0.812250 -0.702558 1.286170 11 6 0 0.368852 1.870201 0.187628 12 1 0 -2.125186 2.135509 -0.923026 13 1 0 -3.868191 0.377607 -1.117728 14 1 0 0.530470 2.258431 1.213359 15 16 0 2.035460 -0.290446 -0.032781 16 8 0 1.628844 1.326119 -0.242845 17 8 0 1.692770 -1.131548 -1.173171 18 1 0 1.016479 -0.090339 2.181050 19 1 0 0.213981 2.721888 -0.505142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421565 1.402004 0.000000 4 C 2.797495 2.432966 1.410435 0.000000 5 C 2.422861 2.805629 2.432891 1.399550 0.000000 6 C 1.399614 2.425706 2.801428 2.421237 1.396785 7 H 4.054022 2.665441 2.169638 3.428297 4.595324 8 H 1.089391 2.156005 3.408308 3.886712 3.408460 9 H 2.157650 1.088180 2.163349 3.420908 3.893745 10 C 3.794994 2.524136 1.484668 2.483220 3.774023 11 C 4.293624 3.793997 2.504530 1.498360 2.524535 12 H 3.409085 3.894718 3.421569 2.162101 1.089118 13 H 2.159845 3.410229 3.889823 3.407509 2.157205 14 H 4.849934 4.239076 2.920126 2.170999 3.211997 15 S 4.811777 3.763384 2.658076 3.008641 4.263916 16 O 4.977057 4.238348 2.919637 2.442491 3.593676 17 O 4.531794 3.658088 2.980534 3.407040 4.351522 18 H 4.472601 3.265152 2.162522 2.855431 4.185006 19 H 4.840523 4.600281 3.438444 2.186906 2.676744 6 7 8 9 10 6 C 0.000000 7 H 4.841995 0.000000 8 H 2.159524 4.744546 0.000000 9 H 3.411101 2.433826 2.482464 0.000000 10 C 4.283379 1.102720 4.675273 2.752260 0.000000 11 C 3.801653 3.928701 5.382200 4.664916 2.832400 12 H 2.157368 5.551445 4.306176 4.982800 4.643673 13 H 1.088415 5.911671 2.485359 4.307306 5.371408 14 H 4.439383 4.051047 5.926176 5.022347 2.975258 15 S 5.020565 2.450695 5.729183 4.102287 1.845456 16 O 4.721523 3.653635 6.023498 4.915091 2.668378 17 O 4.834554 2.936424 5.304920 3.926106 2.647207 18 H 4.840225 1.766778 5.376694 3.505556 1.103328 19 H 4.058500 4.996144 5.907595 5.553276 3.910698 11 12 13 14 15 11 C 0.000000 12 H 2.743022 0.000000 13 H 4.678069 2.483183 0.000000 14 H 1.108588 3.410536 5.321624 0.000000 15 S 2.737618 4.897832 6.039578 3.211640 0.000000 16 O 1.438371 3.900064 5.646458 2.048453 1.680102 17 O 3.551764 5.031204 5.762370 4.305626 1.457867 18 H 2.869994 4.945679 5.912775 2.586378 2.445284 19 H 1.108732 2.447482 4.747109 1.807817 3.551769 16 17 18 19 16 O 0.000000 17 O 2.628634 0.000000 18 H 2.873432 3.576630 0.000000 19 H 2.004696 4.181153 3.970926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915646 0.8266072 0.6863138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7648155131 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756463405644E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000717252 0.000195666 0.000845503 2 6 -0.000451856 0.000041673 0.000251222 3 6 -0.000117076 -0.000275442 -0.000473145 4 6 0.000085746 -0.000355903 -0.000755837 5 6 -0.000126610 -0.000293482 -0.000414746 6 6 -0.000497055 0.000099193 0.000481516 7 1 -0.000019914 -0.000040530 -0.000059263 8 1 -0.000067077 0.000059621 0.000138268 9 1 -0.000046206 0.000013345 0.000041102 10 6 -0.000157219 -0.000433552 -0.000400942 11 6 -0.000009808 -0.000129246 -0.000847697 12 1 0.000000298 -0.000039802 -0.000059623 13 1 -0.000046673 0.000023765 0.000082006 14 1 -0.000098840 0.000039138 -0.000175365 15 16 0.000821069 -0.000062895 0.000636877 16 8 0.000721439 0.000189155 0.001394783 17 8 0.000716502 0.001156157 -0.000555599 18 1 -0.000035521 -0.000063072 -0.000018452 19 1 0.000046056 -0.000123788 -0.000110607 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394783 RMS 0.000425089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023108537 at pt 72 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 8.49270 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714195 -1.113339 -0.067233 2 6 0 -1.512880 -1.404079 0.582436 3 6 0 -0.519669 -0.419956 0.687104 4 6 0 -0.737375 0.857185 0.129883 5 6 0 -1.952612 1.145064 -0.502264 6 6 0 -2.938503 0.160628 -0.601584 7 1 0 0.929437 -1.761832 1.584679 8 1 0 -3.477864 -1.884189 -0.163840 9 1 0 -1.340924 -2.398278 0.990061 10 6 0 0.810223 -0.708454 1.280824 11 6 0 0.367665 1.868270 0.176505 12 1 0 -2.124562 2.130703 -0.932611 13 1 0 -3.877389 0.380840 -1.106202 14 1 0 0.515245 2.269686 1.199500 15 16 0 2.039521 -0.290580 -0.029562 16 8 0 1.636795 1.327414 -0.229551 17 8 0 1.700022 -1.120581 -1.179043 18 1 0 1.011283 -0.099888 2.179157 19 1 0 0.216885 2.710773 -0.528493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396338 0.000000 3 C 2.421931 1.402113 0.000000 4 C 2.798149 2.433008 1.410313 0.000000 5 C 2.422735 2.805008 2.432532 1.399744 0.000000 6 C 1.399584 2.425410 2.801528 2.421817 1.396768 7 H 4.052828 2.664093 2.169373 3.428403 4.594734 8 H 1.089373 2.156061 3.408666 3.887375 3.408416 9 H 2.157502 1.088190 2.163331 3.420850 3.893131 10 C 3.795090 2.523578 1.484703 2.484140 3.774677 11 C 4.295027 3.795984 2.506801 1.498526 2.523378 12 H 3.408863 3.894124 3.421260 2.162181 1.089151 13 H 2.159871 3.410034 3.889923 3.408005 2.157208 14 H 4.845488 4.241534 2.927076 2.169862 3.201734 15 S 4.824538 3.772794 2.660789 3.008977 4.268682 16 O 4.991467 4.247450 2.922995 2.446833 3.604368 17 O 4.552086 3.675040 2.983355 3.400846 4.351196 18 H 4.466826 3.259115 2.161591 2.858902 4.186239 19 H 4.840229 4.599811 3.438263 2.186289 2.675602 6 7 8 9 10 6 C 0.000000 7 H 4.841132 0.000000 8 H 2.159585 4.743058 0.000000 9 H 3.410805 2.431702 2.482395 0.000000 10 C 4.283889 1.102789 4.675157 2.750905 0.000000 11 C 3.801606 3.933978 5.383761 4.667395 2.838113 12 H 2.157144 5.551170 4.306018 4.982210 4.644681 13 H 1.088411 5.910791 2.485563 4.307141 5.371978 14 H 4.429493 4.071002 5.921005 5.027834 2.993818 15 S 5.031056 2.450029 5.744489 4.112107 1.844696 16 O 4.736365 3.651743 6.039740 4.922910 2.666311 17 O 4.846738 2.939926 5.331439 3.947769 2.648119 18 H 4.837478 1.766963 5.368967 3.497059 1.103531 19 H 4.057715 4.997742 5.907438 5.552943 3.913668 11 12 13 14 15 11 C 0.000000 12 H 2.740475 0.000000 13 H 4.677421 2.482852 0.000000 14 H 1.108799 3.396145 5.308412 0.000000 15 S 2.738284 4.900785 6.051428 3.223193 0.000000 16 O 1.438089 3.909907 5.663104 2.046446 1.679312 17 O 3.542021 5.025834 5.776424 4.307560 1.457899 18 H 2.880713 4.948955 5.909635 2.611640 2.443783 19 H 1.108859 2.445846 4.746094 1.808186 3.546697 16 17 18 19 16 O 0.000000 17 O 2.626445 0.000000 18 H 2.868856 3.576826 0.000000 19 H 2.004793 4.159590 3.982745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978742 0.8233795 0.6840990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6634863689 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758723160277E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639885 0.000191678 0.000764890 2 6 -0.000416804 0.000054131 0.000254114 3 6 -0.000115363 -0.000249810 -0.000408215 4 6 0.000072317 -0.000319811 -0.000657482 5 6 -0.000111987 -0.000266114 -0.000374044 6 6 -0.000426132 0.000094177 0.000413124 7 1 -0.000017571 -0.000037603 -0.000058598 8 1 -0.000057117 0.000058018 0.000124480 9 1 -0.000043099 0.000015004 0.000040647 10 6 -0.000138115 -0.000412261 -0.000377772 11 6 -0.000003307 -0.000117211 -0.000762179 12 1 0.000000891 -0.000037118 -0.000053866 13 1 -0.000039042 0.000021654 0.000069072 14 1 -0.000087175 0.000031268 -0.000170352 15 16 0.000723847 -0.000040767 0.000535717 16 8 0.000581396 0.000170313 0.001267325 17 8 0.000701793 0.001026815 -0.000495301 18 1 -0.000030202 -0.000062207 -0.000017984 19 1 0.000045556 -0.000120157 -0.000093576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267325 RMS 0.000380521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026104498 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.75837 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723570 -1.110459 -0.056109 2 6 0 -1.519057 -1.403564 0.586435 3 6 0 -0.520960 -0.423223 0.681334 4 6 0 -0.736424 0.852508 0.120363 5 6 0 -1.953722 1.141738 -0.507648 6 6 0 -2.945033 0.161737 -0.595780 7 1 0 0.926208 -1.769539 1.574672 8 1 0 -3.491843 -1.877868 -0.142917 9 1 0 -1.348956 -2.396632 0.997608 10 6 0 0.808240 -0.714675 1.275243 11 6 0 0.366433 1.866280 0.165337 12 1 0 -2.123791 2.125865 -0.942264 13 1 0 -3.886100 0.384086 -1.095365 14 1 0 0.500110 2.281101 1.185116 15 16 0 2.043518 -0.290627 -0.026496 16 8 0 1.644203 1.328640 -0.216166 17 8 0 1.707850 -1.109737 -1.184913 18 1 0 1.006386 -0.110225 2.177245 19 1 0 0.219940 2.699256 -0.551975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396290 0.000000 3 C 2.422315 1.402239 0.000000 4 C 2.798774 2.433023 1.410179 0.000000 5 C 2.422591 2.804374 2.432199 1.399952 0.000000 6 C 1.399562 2.425120 2.801665 2.422391 1.396734 7 H 4.051507 2.662681 2.169081 3.428482 4.594082 8 H 1.089355 2.156109 3.409037 3.888008 3.408353 9 H 2.157342 1.088201 2.163319 3.420770 3.892506 10 C 3.795105 2.522961 1.484737 2.485115 3.775368 11 C 4.296293 3.797931 2.509092 1.498683 2.522100 12 H 3.408636 3.893519 3.420963 2.162267 1.089183 13 H 2.159906 3.409843 3.890061 3.408500 2.157205 14 H 4.841016 4.244080 2.934237 2.168777 3.191377 15 S 4.837162 3.782361 2.663673 3.009386 4.273302 16 O 5.005224 4.256209 2.926168 2.450987 3.614548 17 O 4.572929 3.692822 2.986934 3.395383 4.351430 18 H 4.461043 3.252885 2.160671 2.862692 4.187875 19 H 4.839842 4.599263 3.438002 2.185669 2.674441 6 7 8 9 10 6 C 0.000000 7 H 4.840165 0.000000 8 H 2.159647 4.741416 0.000000 9 H 3.410513 2.429531 2.482313 0.000000 10 C 4.284376 1.102865 4.674923 2.749464 0.000000 11 C 3.801391 3.939385 5.385161 4.669867 2.844014 12 H 2.156916 5.550823 4.305856 4.981611 4.645730 13 H 1.088407 5.909780 2.485765 4.306974 5.372511 14 H 4.419536 4.091576 5.915774 5.033427 3.012929 15 S 5.041266 2.449347 5.759611 4.122248 1.843978 16 O 4.750458 3.649839 6.055248 4.930507 2.664258 17 O 4.859326 2.943062 5.358413 3.970335 2.649102 18 H 4.835011 1.767157 5.361136 3.488099 1.103734 19 H 4.056843 4.999157 5.907176 5.552542 3.916599 11 12 13 14 15 11 C 0.000000 12 H 2.737770 0.000000 13 H 4.676570 2.482532 0.000000 14 H 1.109006 3.381524 5.295101 0.000000 15 S 2.738916 4.903522 6.062845 3.234794 0.000000 16 O 1.437810 3.919256 5.678857 2.044437 1.678527 17 O 3.532599 5.020904 5.790665 4.309694 1.457925 18 H 2.892038 4.952720 5.906837 2.638006 2.442266 19 H 1.108984 2.444214 4.744982 1.808544 3.541322 16 17 18 19 16 O 0.000000 17 O 2.624539 0.000000 18 H 2.864534 3.577036 0.000000 19 H 2.004964 4.137985 3.995037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040476 0.8201741 0.6819066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5606240753 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000221 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760747937211E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566022 0.000184508 0.000685605 2 6 -0.000378754 0.000062097 0.000247532 3 6 -0.000111335 -0.000225961 -0.000350879 4 6 0.000061194 -0.000285673 -0.000568889 5 6 -0.000099801 -0.000239784 -0.000332829 6 6 -0.000363675 0.000089061 0.000354851 7 1 -0.000015454 -0.000034039 -0.000056971 8 1 -0.000047775 0.000055871 0.000111030 9 1 -0.000039427 0.000016031 0.000038854 10 6 -0.000120687 -0.000387303 -0.000350921 11 6 0.000004737 -0.000105840 -0.000684760 12 1 0.000001130 -0.000034385 -0.000047958 13 1 -0.000032466 0.000019710 0.000058266 14 1 -0.000075983 0.000023705 -0.000165609 15 16 0.000634805 -0.000025397 0.000453363 16 8 0.000459370 0.000152367 0.001140750 17 8 0.000670822 0.000912388 -0.000436267 18 1 -0.000025743 -0.000060628 -0.000017575 19 1 0.000045063 -0.000116729 -0.000077593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140750 RMS 0.000339049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029624244 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 9.02404 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732842 -1.107398 -0.044966 2 6 0 -1.525346 -1.402885 0.590729 3 6 0 -0.522316 -0.426481 0.675779 4 6 0 -0.735548 0.847835 0.111114 5 6 0 -1.954784 1.138434 -0.512982 6 6 0 -2.951351 0.162921 -0.590196 7 1 0 0.923016 -1.777671 1.563952 8 1 0 -3.505631 -1.871276 -0.122054 9 1 0 -1.357210 -2.394749 1.005632 10 6 0 0.806301 -0.721192 1.269465 11 6 0 0.365181 1.864225 0.154068 12 1 0 -2.122920 2.121019 -0.951898 13 1 0 -3.894388 0.387359 -1.085102 14 1 0 0.485094 2.292713 1.170123 15 16 0 2.047454 -0.290600 -0.023541 16 8 0 1.651092 1.329785 -0.202729 17 8 0 1.716152 -1.098972 -1.190756 18 1 0 1.001749 -0.121302 2.175337 19 1 0 0.223173 2.687289 -0.575672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396234 0.000000 3 C 2.422714 1.402379 0.000000 4 C 2.799371 2.433013 1.410034 0.000000 5 C 2.422431 2.803730 2.431887 1.400172 0.000000 6 C 1.399547 2.424835 2.801838 2.422958 1.396686 7 H 4.050083 2.661221 2.168767 3.428534 4.593371 8 H 1.089338 2.156150 3.409419 3.888611 3.408270 9 H 2.157172 1.088213 2.163315 3.420669 3.891872 10 C 3.795051 2.522293 1.484770 2.486145 3.776098 11 C 4.297430 3.799839 2.511408 1.498832 2.520708 12 H 3.408402 3.892903 3.420676 2.162359 1.089216 13 H 2.159947 3.409655 3.890232 3.408995 2.157197 14 H 4.836559 4.246764 2.941644 2.167749 3.180913 15 S 4.849623 3.792018 2.666689 3.009861 4.277804 16 O 5.018328 4.264600 2.929155 2.454958 3.624254 17 O 4.594175 3.711248 2.991143 3.390539 4.352141 18 H 4.455255 3.246481 2.159764 2.866782 4.189878 19 H 4.839352 4.598623 3.437652 2.185043 2.673272 6 7 8 9 10 6 C 0.000000 7 H 4.839108 0.000000 8 H 2.159709 4.739651 0.000000 9 H 3.410224 2.427332 2.482219 0.000000 10 C 4.284850 1.102947 4.674588 2.747941 0.000000 11 C 3.801019 3.944915 5.386409 4.672329 2.850101 12 H 2.156681 5.550406 4.305689 4.981004 4.646822 13 H 1.088404 5.908656 2.485966 4.306804 5.373020 14 H 4.409522 4.112773 5.910534 5.039190 3.032600 15 S 5.051220 2.448647 5.774513 4.132600 1.843295 16 O 4.763840 3.647949 6.070015 4.937830 2.662242 17 O 4.872230 2.945864 5.385684 3.993584 2.650139 18 H 4.832799 1.767356 5.353213 3.478715 1.103934 19 H 4.055891 5.000363 5.906799 5.552049 3.919478 11 12 13 14 15 11 C 0.000000 12 H 2.734914 0.000000 13 H 4.675533 2.482221 0.000000 14 H 1.109210 3.366629 5.281692 0.000000 15 S 2.739500 4.906096 6.073881 3.246430 0.000000 16 O 1.437532 3.928164 5.693777 2.042426 1.677754 17 O 3.523381 5.016360 5.805041 4.311934 1.457949 18 H 2.903973 4.956930 5.904350 2.665493 2.440743 19 H 1.109108 2.442614 4.743787 1.808892 3.535629 16 17 18 19 16 O 0.000000 17 O 2.622840 0.000000 18 H 2.860506 3.577260 0.000000 19 H 2.005207 4.116198 4.007794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101071 0.8170030 0.6797412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4571221291 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000527 -0.000158 -0.000236 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762552279847E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495719 0.000174386 0.000608418 2 6 -0.000338732 0.000066357 0.000233424 3 6 -0.000105380 -0.000203327 -0.000300519 4 6 0.000051884 -0.000253000 -0.000489413 5 6 -0.000090001 -0.000214412 -0.000291688 6 6 -0.000308827 0.000083797 0.000305389 7 1 -0.000013545 -0.000029950 -0.000054518 8 1 -0.000039065 0.000053186 0.000098028 9 1 -0.000035336 0.000016488 0.000036038 10 6 -0.000104782 -0.000359084 -0.000321653 11 6 0.000013857 -0.000094497 -0.000614798 12 1 0.000001027 -0.000031583 -0.000042001 13 1 -0.000026798 0.000017894 0.000049309 14 1 -0.000065401 0.000016409 -0.000161538 15 16 0.000552901 -0.000015756 0.000384765 16 8 0.000353747 0.000136108 0.001019453 17 8 0.000627449 0.000809138 -0.000378966 18 1 -0.000021983 -0.000058345 -0.000017279 19 1 0.000044706 -0.000113810 -0.000062451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019453 RMS 0.000300407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033939395 at pt 95 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 9.28972 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741977 -1.104182 -0.033850 2 6 0 -1.531686 -1.402066 0.595237 3 6 0 -0.523718 -0.429726 0.670413 4 6 0 -0.734739 0.843174 0.102124 5 6 0 -1.955825 1.135166 -0.518215 6 6 0 -2.957481 0.164180 -0.584778 7 1 0 0.919855 -1.786173 1.552596 8 1 0 -3.519173 -1.864464 -0.101339 9 1 0 -1.365585 -2.392670 1.013985 10 6 0 0.804405 -0.727970 1.263521 11 6 0 0.363928 1.862106 0.142629 12 1 0 -2.122007 2.116195 -0.961418 13 1 0 -3.902318 0.390671 -1.075293 14 1 0 0.470203 2.304595 1.154411 15 16 0 2.051328 -0.290518 -0.020666 16 8 0 1.657496 1.330841 -0.189244 17 8 0 1.724824 -1.088256 -1.196547 18 1 0 0.997339 -0.133054 2.173445 19 1 0 0.226618 2.674805 -0.599708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396170 0.000000 3 C 2.423128 1.402532 0.000000 4 C 2.799945 2.432980 1.409879 0.000000 5 C 2.422256 2.803073 2.431595 1.400404 0.000000 6 C 1.399537 2.424553 2.802041 2.423521 1.396625 7 H 4.048573 2.659724 2.168432 3.428559 4.592605 8 H 1.089320 2.156185 3.409813 3.889187 3.408170 9 H 2.156993 1.088226 2.163315 3.420548 3.891228 10 C 3.794936 2.521574 1.484803 2.487228 3.776868 11 C 4.298448 3.801714 2.513756 1.498977 2.519208 12 H 3.408162 3.892276 3.420397 2.162456 1.089248 13 H 2.159995 3.409468 3.890434 3.409490 2.157184 14 H 4.832166 4.249656 2.949347 2.166782 3.170308 15 S 4.861892 3.801692 2.669799 3.010399 4.282219 16 O 5.030790 4.272596 2.931945 2.458760 3.633538 17 O 4.615672 3.730124 2.995854 3.386209 4.353265 18 H 4.449464 3.239923 2.158874 2.871147 4.192207 19 H 4.838749 4.597869 3.437197 2.184409 2.672112 6 7 8 9 10 6 C 0.000000 7 H 4.837973 0.000000 8 H 2.159770 4.737785 0.000000 9 H 3.409936 2.425115 2.482114 0.000000 10 C 4.285316 1.103034 4.674162 2.746335 0.000000 11 C 3.800505 3.950569 5.387515 4.674783 2.856381 12 H 2.156441 5.549924 4.305514 4.980387 4.647959 13 H 1.088402 5.907436 2.486166 4.306633 5.373514 14 H 4.399452 4.134624 5.905343 5.045210 3.052876 15 S 5.060943 2.447930 5.789153 4.143047 1.842638 16 O 4.776563 3.646079 6.084045 4.944827 2.660262 17 O 4.885370 2.948364 5.413084 4.017285 2.651209 18 H 4.830813 1.767557 5.345213 3.468952 1.104133 19 H 4.054867 5.001330 5.906291 5.551434 3.922287 11 12 13 14 15 11 C 0.000000 12 H 2.731914 0.000000 13 H 4.674324 2.481916 0.000000 14 H 1.109411 3.351384 5.268170 0.000000 15 S 2.740031 4.908564 6.084583 3.258124 0.000000 16 O 1.437254 3.936708 5.707935 2.040409 1.677000 17 O 3.514265 5.012175 5.819506 4.314222 1.457973 18 H 2.916520 4.961533 5.902137 2.694149 2.439223 19 H 1.109232 2.441089 4.742526 1.809232 3.529589 16 17 18 19 16 O 0.000000 17 O 2.621301 0.000000 18 H 2.856763 3.577498 0.000000 19 H 2.005525 4.094076 4.021002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9160715 0.8138781 0.6776065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3537885237 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764150064693E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000429190 0.000161705 0.000534093 2 6 -0.000297831 0.000067565 0.000213678 3 6 -0.000097882 -0.000181659 -0.000256441 4 6 0.000044098 -0.000221562 -0.000418363 5 6 -0.000082231 -0.000190017 -0.000251264 6 6 -0.000260733 0.000078429 0.000263438 7 1 -0.000011818 -0.000025487 -0.000051386 8 1 -0.000031028 0.000049995 0.000085585 9 1 -0.000030989 0.000016430 0.000032498 10 6 -0.000090266 -0.000328315 -0.000290974 11 6 0.000023828 -0.000082861 -0.000551667 12 1 0.000000640 -0.000028705 -0.000036111 13 1 -0.000021901 0.000016189 0.000041922 14 1 -0.000055467 0.000009242 -0.000158529 15 16 0.000477516 -0.000010658 0.000326480 16 8 0.000262512 0.000122079 0.000906005 17 8 0.000574943 0.000714760 -0.000324008 18 1 -0.000018799 -0.000055429 -0.000017100 19 1 0.000044598 -0.000111701 -0.000047855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906005 RMS 0.000264461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039378633 at pt 72 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 9.55541 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.750941 -1.100843 -0.022810 2 6 0 -1.538018 -1.401133 0.599873 3 6 0 -0.525144 -0.432949 0.665210 4 6 0 -0.733991 0.838538 0.093374 5 6 0 -1.956873 1.131954 -0.523293 6 6 0 -2.963449 0.165515 -0.579470 7 1 0 0.916722 -1.794985 1.540687 8 1 0 -3.532410 -1.857489 -0.080862 9 1 0 -1.373974 -2.390441 1.022516 10 6 0 0.802555 -0.734973 1.257443 11 6 0 0.362695 1.859924 0.130935 12 1 0 -2.121116 2.111427 -0.970719 13 1 0 -3.909950 0.394033 -1.065811 14 1 0 0.455431 2.316851 1.137839 15 16 0 2.055136 -0.290399 -0.017843 16 8 0 1.663453 1.331803 -0.175689 17 8 0 1.733760 -1.077571 -1.202258 18 1 0 0.993128 -0.145408 2.171576 19 1 0 0.230318 2.661710 -0.624241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396099 0.000000 3 C 2.423557 1.402698 0.000000 4 C 2.800497 2.432925 1.409713 0.000000 5 C 2.422067 2.802405 2.431318 1.400647 0.000000 6 C 1.399533 2.424272 2.802270 2.424079 1.396551 7 H 4.046987 2.658194 2.168082 3.428558 4.591789 8 H 1.089301 2.156214 3.410218 3.889738 3.408054 9 H 2.156804 1.088240 2.163320 3.420407 3.890573 10 C 3.794765 2.520803 1.484837 2.488366 3.777681 11 C 4.299361 3.803565 2.516143 1.499120 2.517608 12 H 3.407915 3.891637 3.420123 2.162558 1.089281 13 H 2.160048 3.409280 3.890662 3.409987 2.157166 14 H 4.827894 4.252840 2.957415 2.165881 3.159517 15 S 4.873933 3.811307 2.672962 3.010996 4.286582 16 O 5.042619 4.280170 2.934522 2.462406 3.642461 17 O 4.637260 3.749253 3.000937 3.382297 4.354740 18 H 4.443675 3.233233 2.158001 2.875763 4.194816 19 H 4.838019 4.596973 3.436615 2.183763 2.670983 6 7 8 9 10 6 C 0.000000 7 H 4.836771 0.000000 8 H 2.159832 4.735831 0.000000 9 H 3.409648 2.422882 2.482000 0.000000 10 C 4.285780 1.103126 4.673652 2.744639 0.000000 11 C 3.799859 3.956350 5.388493 4.677236 2.862863 12 H 2.156194 5.549384 4.305332 4.979760 4.649145 13 H 1.088399 5.906132 2.486365 4.306458 5.373999 14 H 4.389320 4.157195 5.900272 5.051595 3.073830 15 S 5.070452 2.447199 5.803483 4.153471 1.841999 16 O 4.788683 3.644223 6.097341 4.951440 2.658303 17 O 4.898663 2.950590 5.440437 4.041196 2.652292 18 H 4.829020 1.767757 5.337152 3.458856 1.104330 19 H 4.053781 5.002019 5.905637 5.550657 3.925003 11 12 13 14 15 11 C 0.000000 12 H 2.728775 0.000000 13 H 4.672958 2.481615 0.000000 14 H 1.109611 3.335687 5.254508 0.000000 15 S 2.740508 4.910990 6.094993 3.269925 0.000000 16 O 1.436976 3.944977 5.721412 2.038380 1.676267 17 O 3.505154 5.008331 5.834013 4.316513 1.457999 18 H 2.929679 4.966471 5.900157 2.724050 2.437712 19 H 1.109358 2.439693 4.741220 1.809566 3.523156 16 17 18 19 16 O 0.000000 17 O 2.619899 0.000000 18 H 2.853269 3.577740 0.000000 19 H 2.005923 4.071445 4.034648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219560 0.8108121 0.6755062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2514073096 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765554981902E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366796 0.000147013 0.000463370 2 6 -0.000257146 0.000066315 0.000190154 3 6 -0.000089251 -0.000160953 -0.000217924 4 6 0.000037653 -0.000191288 -0.000355084 5 6 -0.000075923 -0.000166696 -0.000212247 6 6 -0.000218609 0.000072989 0.000227764 7 1 -0.000010247 -0.000020821 -0.000047729 8 1 -0.000023724 0.000046358 0.000073818 9 1 -0.000026557 0.000015916 0.000028514 10 6 -0.000077051 -0.000295890 -0.000259716 11 6 0.000034584 -0.000070842 -0.000494703 12 1 0.000000057 -0.000025764 -0.000030414 13 1 -0.000017653 0.000014589 0.000035842 14 1 -0.000046148 0.000001986 -0.000156937 15 16 0.000408325 -0.000008942 0.000276228 16 8 0.000183498 0.000110619 0.000801621 17 8 0.000516243 0.000628091 -0.000272102 18 1 -0.000016092 -0.000051991 -0.000017013 19 1 0.000044837 -0.000110688 -0.000033442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801621 RMS 0.000231194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 43 Maximum DWI gradient std dev = 0.046520639 at pt 95 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 9.82109 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759692 -1.097419 -0.011897 2 6 0 -1.544276 -1.400113 0.604553 3 6 0 -0.526571 -0.436138 0.660146 4 6 0 -0.733297 0.833941 0.084852 5 6 0 -1.957956 1.128818 -0.528158 6 6 0 -2.969272 0.166927 -0.574216 7 1 0 0.913611 -1.804045 1.528314 8 1 0 -3.545276 -1.850419 -0.060721 9 1 0 -1.382269 -2.388107 1.031075 10 6 0 0.800752 -0.742158 1.251264 11 6 0 0.361502 1.857683 0.118894 12 1 0 -2.120313 2.106755 -0.979691 13 1 0 -3.917342 0.397453 -1.056534 14 1 0 0.440763 2.329607 1.120236 15 16 0 2.058875 -0.290261 -0.015053 16 8 0 1.669001 1.332669 -0.162021 17 8 0 1.742850 -1.066905 -1.207866 18 1 0 0.989092 -0.158279 2.169734 19 1 0 0.234331 2.647890 -0.649456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396020 0.000000 3 C 2.423997 1.402876 0.000000 4 C 2.801033 2.432853 1.409539 0.000000 5 C 2.421866 2.801724 2.431052 1.400901 0.000000 6 C 1.399534 2.423990 2.802522 2.424637 1.396465 7 H 4.045334 2.656634 2.167720 3.428536 4.590932 8 H 1.089282 2.156239 3.410633 3.890270 3.407921 9 H 2.156608 1.088255 2.163328 3.420248 3.889907 10 C 3.794541 2.519979 1.484875 2.489560 3.778539 11 C 4.300184 3.805402 2.518579 1.499263 2.515911 12 H 3.407662 3.890986 3.419851 2.162665 1.089313 13 H 2.160106 3.409090 3.890911 3.410487 2.157144 14 H 4.823810 4.256421 2.965934 2.165053 3.148484 15 S 4.885704 3.820782 2.676136 3.011650 4.290920 16 O 5.053828 4.287292 2.936864 2.465909 3.651086 17 O 4.658772 3.768432 3.006261 3.378703 4.356508 18 H 4.437891 3.226437 2.157150 2.880600 4.197657 19 H 4.837147 4.595901 3.435878 2.183099 2.669910 6 7 8 9 10 6 C 0.000000 7 H 4.835509 0.000000 8 H 2.159893 4.733799 0.000000 9 H 3.409360 2.420629 2.481879 0.000000 10 C 4.286245 1.103222 4.673061 2.742847 0.000000 11 C 3.799094 3.962264 5.389359 4.679695 2.869560 12 H 2.155939 5.548796 4.305142 4.979123 4.650385 13 H 1.088397 5.904755 2.486564 4.306280 5.374481 14 H 4.379120 4.180573 5.895403 5.058479 3.095561 15 S 5.079759 2.446457 5.817446 4.163750 1.841370 16 O 4.800254 3.642364 6.109908 4.957610 2.656339 17 O 4.912021 2.952574 5.467550 4.065071 2.653362 18 H 4.827387 1.767954 5.329048 3.448482 1.104524 19 H 4.052643 5.002382 5.904813 5.549670 3.927593 11 12 13 14 15 11 C 0.000000 12 H 2.725496 0.000000 13 H 4.671446 2.481317 0.000000 14 H 1.109810 3.319408 5.240670 0.000000 15 S 2.740927 4.913433 6.105146 3.281901 0.000000 16 O 1.436700 3.953061 5.734283 2.036329 1.675560 17 O 3.495945 5.004818 5.848505 4.318770 1.458030 18 H 2.943453 4.971685 5.898367 2.755301 2.436215 19 H 1.109487 2.438490 4.739891 1.809897 3.516270 16 17 18 19 16 O 0.000000 17 O 2.618625 0.000000 18 H 2.849962 3.577979 0.000000 19 H 2.006408 4.048104 4.048713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9277724 0.8078186 0.6734447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1507940655 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766780980977E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308943 0.000130878 0.000397079 2 6 -0.000217885 0.000063138 0.000164616 3 6 -0.000079850 -0.000141223 -0.000184296 4 6 0.000032496 -0.000162300 -0.000298940 5 6 -0.000070564 -0.000144648 -0.000175403 6 6 -0.000181732 0.000067632 0.000197194 7 1 -0.000008813 -0.000016132 -0.000043706 8 1 -0.000017230 0.000042361 0.000062842 9 1 -0.000022210 0.000015013 0.000024355 10 6 -0.000065090 -0.000262807 -0.000228622 11 6 0.000046094 -0.000058506 -0.000443217 12 1 -0.000000618 -0.000022796 -0.000025039 13 1 -0.000013948 0.000013090 0.000030821 14 1 -0.000037365 -0.000005644 -0.000157070 15 16 0.000345246 -0.000009564 0.000232578 16 8 0.000114598 0.000101988 0.000706626 17 8 0.000454102 0.000548715 -0.000224058 18 1 -0.000013785 -0.000048168 -0.000016976 19 1 0.000045498 -0.000111027 -0.000018785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706626 RMS 0.000200701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056046095 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 10.08678 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768187 -1.093949 -0.001165 2 6 0 -1.550397 -1.399033 0.609194 3 6 0 -0.527975 -0.439279 0.655200 4 6 0 -0.732650 0.829401 0.076548 5 6 0 -1.959102 1.125782 -0.532749 6 6 0 -2.974966 0.168414 -0.568964 7 1 0 0.910523 -1.813286 1.515575 8 1 0 -3.557700 -1.843329 -0.041023 9 1 0 -1.390366 -2.385717 1.039519 10 6 0 0.798999 -0.749483 1.245019 11 6 0 0.360373 1.855384 0.106406 12 1 0 -2.119660 2.102223 -0.988222 13 1 0 -3.924537 0.400937 -1.047348 14 1 0 0.426189 2.343000 1.101403 15 16 0 2.062536 -0.290122 -0.012278 16 8 0 1.674173 1.333435 -0.148188 17 8 0 1.751972 -1.056245 -1.213347 18 1 0 0.985210 -0.171577 2.167921 19 1 0 0.238725 2.633202 -0.675550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395932 0.000000 3 C 2.424449 1.403065 0.000000 4 C 2.801558 2.432765 1.409355 0.000000 5 C 2.421653 2.801029 2.430794 1.401167 0.000000 6 C 1.399540 2.423704 2.802790 2.425195 1.396368 7 H 4.043619 2.655044 2.167352 3.428500 4.590043 8 H 1.089261 2.156257 3.411058 3.890786 3.407775 9 H 2.156404 1.088271 2.163340 3.420072 3.889230 10 C 3.794265 2.519098 1.484916 2.490813 3.779444 11 C 4.300933 3.807239 2.521075 1.499410 2.514120 12 H 3.407401 3.890321 3.419580 2.162778 1.089345 13 H 2.160168 3.408895 3.891178 3.410992 2.157116 14 H 4.819991 4.260513 2.974997 2.164305 3.137146 15 S 4.897157 3.830039 2.679277 3.012356 4.295258 16 O 5.064422 4.293933 2.938946 2.469281 3.659466 17 O 4.680026 3.787453 3.011689 3.375327 4.358500 18 H 4.432120 3.219562 2.156321 2.885627 4.200682 19 H 4.836111 4.594611 3.434948 2.182411 2.668923 6 7 8 9 10 6 C 0.000000 7 H 4.834197 0.000000 8 H 2.159956 4.731693 0.000000 9 H 3.409070 2.418346 2.481752 0.000000 10 C 4.286710 1.103319 4.672391 2.740951 0.000000 11 C 3.798220 3.968320 5.390131 4.682171 2.876485 12 H 2.155676 5.548172 4.304941 4.978475 4.651684 13 H 1.088395 5.903318 2.486762 4.306098 5.374961 14 H 4.368845 4.204857 5.890828 5.066011 3.118183 15 S 5.088868 2.445710 5.830981 4.173767 1.840743 16 O 4.811321 3.640483 6.121748 4.963279 2.654336 17 O 4.925338 2.954346 5.494221 4.088666 2.654397 18 H 4.825881 1.768146 5.320923 3.437887 1.104716 19 H 4.051462 5.002359 5.903795 5.548419 3.930019 11 12 13 14 15 11 C 0.000000 12 H 2.722077 0.000000 13 H 4.669799 2.481018 0.000000 14 H 1.110009 3.302401 5.226620 0.000000 15 S 2.741285 4.915949 6.115061 3.294123 0.000000 16 O 1.436426 3.961043 5.746615 2.034248 1.674883 17 O 3.486529 5.001614 5.862908 4.320953 1.458068 18 H 2.957843 4.977110 5.896723 2.788021 2.434738 19 H 1.109619 2.437557 4.738564 1.810228 3.508851 16 17 18 19 16 O 0.000000 17 O 2.617477 0.000000 18 H 2.846768 3.578203 0.000000 19 H 2.006991 4.023824 4.063170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335280 0.8049131 0.6714284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0528330861 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767842664594E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256210 0.000114083 0.000335999 2 6 -0.000181063 0.000058592 0.000138779 3 6 -0.000070115 -0.000122716 -0.000154949 4 6 0.000028533 -0.000134686 -0.000249499 5 6 -0.000065503 -0.000124087 -0.000141468 6 6 -0.000149579 0.000062322 0.000170732 7 1 -0.000007499 -0.000011601 -0.000039485 8 1 -0.000011628 0.000038109 0.000052782 9 1 -0.000018112 0.000013806 0.000020266 10 6 -0.000054364 -0.000230099 -0.000198428 11 6 0.000058313 -0.000046002 -0.000396525 12 1 -0.000001287 -0.000019849 -0.000020114 13 1 -0.000010705 0.000011688 0.000026640 14 1 -0.000029019 -0.000013976 -0.000159172 15 16 0.000288312 -0.000011616 0.000194511 16 8 0.000053907 0.000096312 0.000620868 17 8 0.000391216 0.000476755 -0.000180560 18 1 -0.000011818 -0.000044113 -0.000016941 19 1 0.000046621 -0.000112923 -0.000003434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620868 RMS 0.000173182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.068957349 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 10.35246 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776380 -1.090476 0.009329 2 6 0 -1.556322 -1.397922 0.613725 3 6 0 -0.529334 -0.442359 0.650360 4 6 0 -0.732040 0.824937 0.068459 5 6 0 -1.960327 1.122870 -0.537010 6 6 0 -2.980532 0.169973 -0.563674 7 1 0 0.907458 -1.822640 1.502577 8 1 0 -3.569612 -1.836300 -0.021880 9 1 0 -1.398167 -2.383321 1.047716 10 6 0 0.797304 -0.756904 1.238750 11 6 0 0.359338 1.853024 0.093373 12 1 0 -2.119211 2.097877 -0.996200 13 1 0 -3.931565 0.404488 -1.038162 14 1 0 0.411709 2.357162 1.081129 15 16 0 2.066109 -0.290000 -0.009506 16 8 0 1.678995 1.334100 -0.134134 17 8 0 1.760999 -1.045579 -1.218683 18 1 0 0.981469 -0.185205 2.166144 19 1 0 0.243577 2.617489 -0.702713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395836 0.000000 3 C 2.424911 1.403264 0.000000 4 C 2.802076 2.432665 1.409161 0.000000 5 C 2.421431 2.800322 2.430541 1.401444 0.000000 6 C 1.399551 2.423415 2.803070 2.425755 1.396260 7 H 4.041845 2.653423 2.166984 3.428456 4.589132 8 H 1.089240 2.156271 3.411491 3.891292 3.407615 9 H 2.156192 1.088289 2.163353 3.419881 3.888541 10 C 3.793938 2.518158 1.484961 2.492126 3.780397 11 C 4.301626 3.809091 2.523639 1.499563 2.512241 12 H 3.407134 3.889642 3.419308 2.162897 1.089376 13 H 2.160234 3.408694 3.891457 3.411503 2.157083 14 H 4.816521 4.265240 2.984701 2.163649 3.125445 15 S 4.908239 3.838999 2.682342 3.013105 4.299610 16 O 5.074399 4.300060 2.940741 2.472526 3.667642 17 O 4.700834 3.806112 3.017089 3.372063 4.360633 18 H 4.426375 3.212643 2.155518 2.890810 4.203839 19 H 4.834889 4.593057 3.433783 2.181692 2.668059 6 7 8 9 10 6 C 0.000000 7 H 4.832842 0.000000 8 H 2.160020 4.729515 0.000000 9 H 3.408778 2.416023 2.481621 0.000000 10 C 4.287176 1.103418 4.671642 2.738945 0.000000 11 C 3.797249 3.974519 5.390829 4.684679 2.883648 12 H 2.155404 5.547528 4.304731 4.977815 4.653046 13 H 1.088393 5.901830 2.486960 4.305912 5.375441 14 H 4.358495 4.230145 5.886652 5.074342 3.141804 15 S 5.097770 2.444964 5.844018 4.183410 1.840111 16 O 4.821918 3.638557 6.132855 4.968392 2.652260 17 O 4.938494 2.955945 5.520235 4.111746 2.655376 18 H 4.824470 1.768331 5.312806 3.427136 1.104906 19 H 4.050253 5.001878 5.902557 5.546839 3.932228 11 12 13 14 15 11 C 0.000000 12 H 2.718516 0.000000 13 H 4.668027 2.480717 0.000000 14 H 1.110207 3.284522 5.212328 0.000000 15 S 2.741570 4.918580 6.124748 3.306658 0.000000 16 O 1.436154 3.968991 5.758458 2.032125 1.674243 17 O 3.476787 4.998685 5.877123 4.323004 1.458115 18 H 2.972845 4.982680 5.895186 2.822324 2.433286 19 H 1.109756 2.436985 4.737268 1.810561 3.500808 16 17 18 19 16 O 0.000000 17 O 2.616456 0.000000 18 H 2.843609 3.578403 0.000000 19 H 2.007684 3.998358 4.077980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392259 0.8021120 0.6694660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9585000516 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768755581561E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209136 0.000097394 0.000280947 2 6 -0.000147697 0.000053204 0.000114180 3 6 -0.000060442 -0.000105619 -0.000129434 4 6 0.000025754 -0.000108646 -0.000206412 5 6 -0.000060330 -0.000105312 -0.000111190 6 6 -0.000121736 0.000057153 0.000147569 7 1 -0.000006303 -0.000007399 -0.000035237 8 1 -0.000006993 0.000033730 0.000043760 9 1 -0.000014407 0.000012399 0.000016455 10 6 -0.000044883 -0.000198820 -0.000169870 11 6 0.000071075 -0.000033542 -0.000353990 12 1 -0.000001853 -0.000016993 -0.000015758 13 1 -0.000007860 0.000010375 0.000023116 14 1 -0.000021007 -0.000023324 -0.000163386 15 16 0.000237717 -0.000014260 0.000161360 16 8 -0.000000154 0.000093625 0.000543970 17 8 0.000330197 0.000412521 -0.000142231 18 1 -0.000010142 -0.000039990 -0.000016867 19 1 0.000048200 -0.000116497 0.000013021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543970 RMS 0.000148927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 78 Maximum DWI gradient std dev = 0.086492487 at pt 95 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 10.61814 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784225 -1.087044 0.019527 2 6 0 -1.561996 -1.396806 0.618083 3 6 0 -0.530626 -0.445361 0.645624 4 6 0 -0.731458 0.820566 0.060591 5 6 0 -1.961642 1.120105 -0.540890 6 6 0 -2.985966 0.171598 -0.558320 7 1 0 0.904422 -1.832040 1.489431 8 1 0 -3.580944 -1.829411 -0.003401 9 1 0 -1.405590 -2.380963 1.055560 10 6 0 0.795673 -0.764374 1.232501 11 6 0 0.358430 1.850593 0.079710 12 1 0 -2.119000 2.093761 -1.003534 13 1 0 -3.938439 0.408104 -1.028913 14 1 0 0.397343 2.372196 1.059207 15 16 0 2.069580 -0.289912 -0.006728 16 8 0 1.683485 1.334665 -0.119812 17 8 0 1.769801 -1.034888 -1.223863 18 1 0 0.977861 -0.199060 2.164412 19 1 0 0.248967 2.600590 -0.731092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395731 0.000000 3 C 2.425379 1.403471 0.000000 4 C 2.802591 2.432556 1.408960 0.000000 5 C 2.421202 2.799603 2.430289 1.401733 0.000000 6 C 1.399567 2.423119 2.803358 2.426318 1.396141 7 H 4.040019 2.651772 2.166622 3.428411 4.588211 8 H 1.089217 2.156279 3.411930 3.891791 3.407444 9 H 2.155974 1.088308 2.163369 3.419678 3.887843 10 C 3.793559 2.517158 1.485013 2.493499 3.781397 11 C 4.302280 3.810969 2.526279 1.499726 2.510277 12 H 3.406861 3.888952 3.419034 2.163021 1.089407 13 H 2.160302 3.408485 3.891743 3.412018 2.157044 14 H 4.813487 4.270711 2.995130 2.163095 3.113334 15 S 4.918895 3.847590 2.685293 3.013885 4.303977 16 O 5.083751 4.305644 2.942222 2.475640 3.675635 17 O 4.721005 3.824215 3.022331 3.368802 4.362810 18 H 4.420672 3.205715 2.154742 2.896113 4.207081 19 H 4.833459 4.591191 3.432336 2.180936 2.667359 6 7 8 9 10 6 C 0.000000 7 H 4.831457 0.000000 8 H 2.160086 4.727268 0.000000 9 H 3.408484 2.413652 2.481486 0.000000 10 C 4.287643 1.103517 4.670817 2.736828 0.000000 11 C 3.796195 3.980855 5.391475 4.687229 2.891049 12 H 2.155123 5.546879 4.304512 4.977145 4.654471 13 H 1.088392 5.900305 2.487157 4.305722 5.375920 14 H 4.348081 4.256503 5.882976 5.083611 3.166507 15 S 5.106446 2.444226 5.856491 4.192583 1.839468 16 O 4.832058 3.636567 6.143219 4.972904 2.650081 17 O 4.951351 2.957413 5.545382 4.134101 2.656281 18 H 4.823131 1.768506 5.304730 3.416298 1.105093 19 H 4.049030 5.000855 5.901073 5.544867 3.934154 11 12 13 14 15 11 C 0.000000 12 H 2.714812 0.000000 13 H 4.666144 2.480412 0.000000 14 H 1.110404 3.265640 5.197779 0.000000 15 S 2.741763 4.921353 6.134197 3.319549 0.000000 16 O 1.435883 3.976943 5.769836 2.029955 1.673651 17 O 3.466594 4.995974 5.891030 4.324843 1.458175 18 H 2.988438 4.988332 5.893724 2.858293 2.431862 19 H 1.109899 2.436877 4.736039 1.810897 3.492038 16 17 18 19 16 O 0.000000 17 O 2.615561 0.000000 18 H 2.840405 3.578573 0.000000 19 H 2.008499 3.971455 4.093076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9448639 0.7994327 0.6675687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8688417608 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000441 -0.000199 -0.000397 Rot= 1.000000 0.000247 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769536357336E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168267 0.000081612 0.000232665 2 6 -0.000118588 0.000047494 0.000092069 3 6 -0.000051194 -0.000090155 -0.000107434 4 6 0.000024089 -0.000084447 -0.000169472 5 6 -0.000054763 -0.000088574 -0.000085163 6 6 -0.000097936 0.000052148 0.000127143 7 1 -0.000005224 -0.000003681 -0.000031150 8 1 -0.000003363 0.000029393 0.000035888 9 1 -0.000011209 0.000010901 0.000013097 10 6 -0.000036687 -0.000169970 -0.000143690 11 6 0.000084122 -0.000021333 -0.000315229 12 1 -0.000002250 -0.000014318 -0.000012049 13 1 -0.000005401 0.000009153 0.000020107 14 1 -0.000013243 -0.000033934 -0.000169656 15 16 0.000193797 -0.000016850 0.000132795 16 8 -0.000048820 0.000093883 0.000475533 17 8 0.000273487 0.000356337 -0.000109581 18 1 -0.000008719 -0.000035963 -0.000016717 19 1 0.000050168 -0.000121694 0.000030845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475533 RMS 0.000128286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.109980715 at pt 142 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 10.88382 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.791684 -1.083689 0.029380 2 6 0 -1.567379 -1.395705 0.622229 3 6 0 -0.531833 -0.448274 0.641001 4 6 0 -0.730893 0.816305 0.052955 5 6 0 -1.963040 1.117506 -0.544355 6 6 0 -2.991252 0.173281 -0.552894 7 1 0 0.901426 -1.841423 1.476247 8 1 0 -3.591641 -1.822732 0.014317 9 1 0 -1.412576 -2.378678 1.062977 10 6 0 0.794114 -0.771852 1.226317 11 6 0 0.357687 1.848072 0.065365 12 1 0 -2.119037 2.089908 -1.010158 13 1 0 -3.945149 0.411774 -1.019577 14 1 0 0.383134 2.388151 1.035467 15 16 0 2.072935 -0.289868 -0.003940 16 8 0 1.687645 1.335134 -0.105193 17 8 0 1.778254 -1.024152 -1.228882 18 1 0 0.974386 -0.213047 2.162736 19 1 0 0.254976 2.582354 -0.760762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395617 0.000000 3 C 2.425852 1.403686 0.000000 4 C 2.803104 2.432441 1.408751 0.000000 5 C 2.420967 2.798874 2.430039 1.402031 0.000000 6 C 1.399587 2.422818 2.803650 2.426882 1.396013 7 H 4.038148 2.650095 2.166271 3.428372 4.587293 8 H 1.089194 2.156281 3.412374 3.892286 3.407265 9 H 2.155750 1.088328 2.163385 3.419466 3.887136 10 C 3.793131 2.516101 1.485070 2.494928 3.782440 11 C 4.302912 3.812882 2.528993 1.499901 2.508239 12 H 3.406583 3.888253 3.418758 2.163150 1.089437 13 H 2.160371 3.408270 3.892034 3.412538 2.157000 14 H 4.810961 4.277012 3.006338 2.162657 3.100792 15 S 4.929075 3.855755 2.688095 3.014681 4.308346 16 O 5.092465 4.310661 2.943370 2.478612 3.683440 17 O 4.740369 3.841604 3.027308 3.365442 4.364923 18 H 4.415032 3.198814 2.153997 2.901502 4.210367 19 H 4.831805 4.588965 3.430556 2.180139 2.666873 6 7 8 9 10 6 C 0.000000 7 H 4.830050 0.000000 8 H 2.160153 4.724959 0.000000 9 H 3.408188 2.411232 2.481348 0.000000 10 C 4.288107 1.103613 4.669919 2.734603 0.000000 11 C 3.795071 3.987307 5.392087 4.689827 2.898669 12 H 2.154834 5.546238 4.304284 4.976468 4.655957 13 H 1.088390 5.898756 2.487353 4.305529 5.376395 14 H 4.337628 4.283947 5.879891 5.093917 3.192326 15 S 5.114865 2.443503 5.868341 4.201218 1.838811 16 O 4.841736 3.634502 6.152825 4.976785 2.647774 17 O 4.963767 2.958797 5.569474 4.155569 2.657102 18 H 4.821844 1.768672 5.296734 3.405439 1.105279 19 H 4.047819 4.999191 5.899322 5.542436 3.935715 11 12 13 14 15 11 C 0.000000 12 H 2.710976 0.000000 13 H 4.664166 2.480102 0.000000 14 H 1.110599 3.245672 5.182982 0.000000 15 S 2.741837 4.924270 6.143383 3.332803 0.000000 16 O 1.435613 3.984905 5.780749 2.027733 1.673120 17 O 3.455829 4.993403 5.904492 4.326366 1.458250 18 H 3.004579 4.994008 5.892312 2.895953 2.430473 19 H 1.110048 2.437342 4.734918 1.811237 3.482444 16 17 18 19 16 O 0.000000 17 O 2.614787 0.000000 18 H 2.837094 3.578710 0.000000 19 H 2.009445 3.942892 4.108365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504363 0.7968908 0.6657491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7848921488 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000420 -0.000204 -0.000434 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770202601684E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133968 0.000067449 0.000191699 2 6 -0.000094274 0.000041922 0.000073325 3 6 -0.000042693 -0.000076509 -0.000088768 4 6 0.000023460 -0.000062406 -0.000138541 5 6 -0.000048817 -0.000074086 -0.000063731 6 6 -0.000078008 0.000047409 0.000109184 7 1 -0.000004276 -0.000000557 -0.000027420 8 1 -0.000000721 0.000025279 0.000029245 9 1 -0.000008585 0.000009431 0.000010301 10 6 -0.000029788 -0.000144410 -0.000120617 11 6 0.000096995 -0.000009642 -0.000280147 12 1 -0.000002445 -0.000011912 -0.000009025 13 1 -0.000003331 0.000008028 0.000017519 14 1 -0.000005689 -0.000045880 -0.000177656 15 16 0.000156678 -0.000019001 0.000108407 16 8 -0.000092716 0.000096699 0.000415202 17 8 0.000223321 0.000308604 -0.000082528 18 1 -0.000007514 -0.000032193 -0.000016477 19 1 0.000052373 -0.000128226 0.000050027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415202 RMS 0.000111587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140365263 at pt 188 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 11.14948 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798732 -1.080438 0.038854 2 6 0 -1.572447 -1.394634 0.626150 3 6 0 -0.532944 -0.451089 0.636504 4 6 0 -0.730333 0.812164 0.045566 5 6 0 -1.964506 1.115083 -0.547395 6 6 0 -2.996367 0.175010 -0.547407 7 1 0 0.898481 -1.850741 1.463110 8 1 0 -3.601677 -1.816312 0.031212 9 1 0 -1.419103 -2.376489 1.069943 10 6 0 0.792635 -0.779303 1.220236 11 6 0 0.357145 1.845433 0.050326 12 1 0 -2.119306 2.086338 -1.016048 13 1 0 -3.951673 0.415484 -1.010171 14 1 0 0.369150 2.404993 1.009806 15 16 0 2.076164 -0.289876 -0.001142 16 8 0 1.691464 1.335511 -0.090277 17 8 0 1.786264 -1.013347 -1.233744 18 1 0 0.971047 -0.227085 2.161126 19 1 0 0.261666 2.562672 -0.791693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395496 0.000000 3 C 2.426326 1.403906 0.000000 4 C 2.803616 2.432323 1.408537 0.000000 5 C 2.420729 2.798142 2.429790 1.402336 0.000000 6 C 1.399611 2.422512 2.803942 2.427446 1.395878 7 H 4.036242 2.648400 2.165936 3.428341 4.586385 8 H 1.089169 2.156278 3.412818 3.892776 3.407079 9 H 2.155520 1.088350 2.163402 3.419248 3.886427 10 C 3.792658 2.514992 1.485136 2.496406 3.783522 11 C 4.303534 3.814831 2.531773 1.500092 2.506141 12 H 3.406304 3.887549 3.418480 2.163283 1.089466 13 H 2.160442 3.408048 3.892325 3.413059 2.156950 14 H 4.808997 4.284175 3.018333 2.162342 3.087830 15 S 4.938745 3.863464 2.690730 3.015477 4.312693 16 O 5.100524 4.315099 2.944171 2.481420 3.691025 17 O 4.758802 3.858176 3.031945 3.361902 4.366871 18 H 4.409476 3.191972 2.153286 2.906944 4.213665 19 H 4.829916 4.586341 3.428397 2.179299 2.666653 6 7 8 9 10 6 C 0.000000 7 H 4.828631 0.000000 8 H 2.160222 4.722598 0.000000 9 H 3.407892 2.408773 2.481207 0.000000 10 C 4.288567 1.103708 4.668955 2.732284 0.000000 11 C 3.793895 3.993833 5.392681 4.692472 2.906472 12 H 2.154538 5.545615 4.304051 4.975788 4.657495 13 H 1.088388 5.897193 2.487547 4.305334 5.376866 14 H 4.327175 4.312417 5.877459 5.105294 3.219217 15 S 5.122997 2.442800 5.879535 4.209283 1.838138 16 O 4.850927 3.632359 6.161663 4.980028 2.645331 17 O 4.975621 2.960136 5.592385 4.176063 2.657836 18 H 4.820602 1.768827 5.288854 3.394618 1.105463 19 H 4.046651 4.996786 5.897295 5.539493 3.936823 11 12 13 14 15 11 C 0.000000 12 H 2.707027 0.000000 13 H 4.662115 2.479790 0.000000 14 H 1.110790 3.224599 5.167975 0.000000 15 S 2.741755 4.927312 6.152276 3.346376 0.000000 16 O 1.435339 3.992839 5.791170 2.025461 1.672669 17 O 3.444393 4.990884 5.917387 4.327445 1.458341 18 H 3.021206 4.999664 5.890941 2.935243 2.429121 19 H 1.110199 2.438495 4.733960 1.811578 3.471945 16 17 18 19 16 O 0.000000 17 O 2.614122 0.000000 18 H 2.833641 3.578816 0.000000 19 H 2.010530 3.912508 4.123724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559362 0.7944978 0.6640190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7075308698 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000265 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770772565053E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106405 0.000055553 0.000158216 2 6 -0.000074820 0.000036886 0.000058396 3 6 -0.000035274 -0.000064998 -0.000073354 4 6 0.000023655 -0.000042737 -0.000113530 5 6 -0.000042668 -0.000061923 -0.000046868 6 6 -0.000061902 0.000043002 0.000093743 7 1 -0.000003472 0.000001943 -0.000024147 8 1 0.000001023 0.000021567 0.000023850 9 1 -0.000006544 0.000008096 0.000008094 10 6 -0.000024189 -0.000122836 -0.000101156 11 6 0.000109036 0.000001147 -0.000248972 12 1 -0.000002449 -0.000009846 -0.000006675 13 1 -0.000001663 0.000007019 0.000015310 14 1 0.000001625 -0.000058948 -0.000186747 15 16 0.000126526 -0.000020308 0.000088201 16 8 -0.000131841 0.000101438 0.000362687 17 8 0.000181328 0.000269298 -0.000061020 18 1 -0.000006539 -0.000028842 -0.000016198 19 1 0.000054572 -0.000135511 0.000070168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362687 RMS 0.000098993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177433580 at pt 186 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 11.41515 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.805369 -1.077299 0.047939 2 6 0 -1.577206 -1.393599 0.629853 3 6 0 -0.533960 -0.453807 0.632148 4 6 0 -0.729772 0.808148 0.038435 5 6 0 -1.966013 1.112839 -0.550021 6 6 0 -3.001292 0.176777 -0.541884 7 1 0 0.895599 -1.859962 1.450073 8 1 0 -3.611062 -1.810166 0.047270 9 1 0 -1.425184 -2.374401 1.076474 10 6 0 0.791238 -0.786704 1.214281 11 6 0 0.356833 1.842638 0.034632 12 1 0 -2.119771 2.083057 -1.021225 13 1 0 -3.957985 0.419220 -1.000735 14 1 0 0.355477 2.422597 0.982211 15 16 0 2.079264 -0.289933 0.001664 16 8 0 1.694919 1.335806 -0.075098 17 8 0 1.793791 -1.002455 -1.238455 18 1 0 0.967845 -0.241125 2.159587 19 1 0 0.269078 2.541486 -0.823734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395369 0.000000 3 C 2.426797 1.404129 0.000000 4 C 2.804123 2.432203 1.408321 0.000000 5 C 2.420492 2.797411 2.429543 1.402644 0.000000 6 C 1.399637 2.422204 2.804232 2.428004 1.395736 7 H 4.034316 2.646699 2.165620 3.428318 4.585493 8 H 1.089144 2.156270 3.413261 3.893261 3.406890 9 H 2.155288 1.088372 2.163421 3.419027 3.885721 10 C 3.792147 2.513842 1.485210 2.497927 3.784635 11 C 4.304153 3.816808 2.534600 1.500298 2.504005 12 H 3.406026 3.886846 3.418204 2.163416 1.089494 13 H 2.160513 3.407821 3.892613 3.413576 2.156896 14 H 4.807607 4.292175 3.031062 2.162157 3.074495 15 S 4.947902 3.870720 2.693196 3.016259 4.316989 16 O 5.107916 4.318959 2.944624 2.484037 3.698337 17 O 4.776263 3.873911 3.036214 3.358140 4.368585 18 H 4.404020 3.185211 2.152608 2.912415 4.216956 19 H 4.827799 4.583293 3.425820 2.178416 2.666756 6 7 8 9 10 6 C 0.000000 7 H 4.827210 0.000000 8 H 2.160293 4.720204 0.000000 9 H 3.407596 2.406296 2.481065 0.000000 10 C 4.289020 1.103798 4.667937 2.729890 0.000000 11 C 3.792687 4.000373 5.393267 4.695151 2.914398 12 H 2.154240 5.545013 4.303815 4.975111 4.659076 13 H 1.088387 5.895627 2.487737 4.305137 5.377330 14 H 4.316766 4.341766 5.875698 5.117698 3.247053 15 S 5.130820 2.442118 5.890076 4.216798 1.837452 16 O 4.859592 3.630150 6.169728 4.982650 2.642761 17 O 4.986845 2.961461 5.614082 4.195585 2.658491 18 H 4.819402 1.768972 5.281114 3.383872 1.105645 19 H 4.045567 4.993543 5.894999 5.535997 3.937385 11 12 13 14 15 11 C 0.000000 12 H 2.702999 0.000000 13 H 4.660018 2.479477 0.000000 14 H 1.110972 3.202482 5.152820 0.000000 15 S 2.741480 4.930444 6.160851 3.360169 0.000000 16 O 1.435059 4.000675 5.801057 2.023147 1.672316 17 O 3.432223 4.988340 5.929638 4.327942 1.458450 18 H 3.038229 5.005273 5.889609 2.976008 2.427811 19 H 1.110353 2.440442 4.733224 1.811915 3.460490 16 17 18 19 16 O 0.000000 17 O 2.613549 0.000000 18 H 2.830047 3.578897 0.000000 19 H 2.011751 3.880240 4.139010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9613606 0.7922566 0.6623855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6372766959 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771264571077E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.06D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085199 0.000046093 0.000132123 2 6 -0.000060166 0.000032570 0.000047117 3 6 -0.000029056 -0.000055554 -0.000061156 4 6 0.000024527 -0.000025865 -0.000094118 5 6 -0.000036920 -0.000052086 -0.000034188 6 6 -0.000049414 0.000039292 0.000080963 7 1 -0.000002825 0.000003847 -0.000021465 8 1 0.000002027 0.000018403 0.000019656 9 1 -0.000005046 0.000006967 0.000006445 10 6 -0.000019836 -0.000105593 -0.000085628 11 6 0.000119578 0.000010668 -0.000222286 12 1 -0.000002311 -0.000008152 -0.000004922 13 1 -0.000000411 0.000006159 0.000013480 14 1 0.000008605 -0.000072631 -0.000195975 15 16 0.000103137 -0.000020803 0.000072146 16 8 -0.000165820 0.000107195 0.000317746 17 8 0.000148420 0.000238246 -0.000044425 18 1 -0.000005774 -0.000026027 -0.000015932 19 1 0.000056484 -0.000142729 0.000090421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317746 RMS 0.000090332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219162839 at pt 276 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 11.68082 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811624 -1.074264 0.056654 2 6 0 -1.581682 -1.392597 0.633366 3 6 0 -0.534888 -0.456436 0.627938 4 6 0 -0.729210 0.804252 0.031564 5 6 0 -1.967541 1.110772 -0.552263 6 6 0 -3.006024 0.178583 -0.536346 7 1 0 0.892787 -1.869079 1.437139 8 1 0 -3.619849 -1.804277 0.062533 9 1 0 -1.430871 -2.372411 1.082617 10 6 0 0.789922 -0.794051 1.208449 11 6 0 0.356771 1.839643 0.018361 12 1 0 -2.120383 2.080058 -1.025741 13 1 0 -3.964072 0.422982 -0.991313 14 1 0 0.342208 2.440756 0.952754 15 16 0 2.082243 -0.290029 0.004478 16 8 0 1.697975 1.336029 -0.059729 17 8 0 1.800865 -0.991467 -1.243023 18 1 0 0.964773 -0.255153 2.158116 19 1 0 0.277216 2.518804 -0.856642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395238 0.000000 3 C 2.427263 1.404352 0.000000 4 C 2.804622 2.432082 1.408104 0.000000 5 C 2.420256 2.796688 2.429303 1.402951 0.000000 6 C 1.399667 2.421897 2.804518 2.428553 1.395592 7 H 4.032386 2.645011 2.165323 3.428296 4.584617 8 H 1.089120 2.156259 3.413700 3.893736 3.406701 9 H 2.155055 1.088395 2.163441 3.418805 3.885024 10 C 3.791607 2.512664 1.485294 2.499478 3.785770 11 C 4.304770 3.818797 2.537443 1.500521 2.501857 12 H 3.405751 3.886151 3.417931 2.163548 1.089522 13 H 2.160582 3.407593 3.892898 3.414085 2.156840 14 H 4.806768 4.300926 3.044425 2.162099 3.060862 15 S 4.956579 3.877563 2.695508 3.017027 4.321221 16 O 5.114640 4.322260 2.944740 2.486433 3.705312 17 O 4.792814 3.888876 3.040147 3.354170 4.370062 18 H 4.398666 3.178533 2.151962 2.917900 4.220233 19 H 4.825471 4.579812 3.422797 2.177496 2.667233 6 7 8 9 10 6 C 0.000000 7 H 4.825794 0.000000 8 H 2.160364 4.717799 0.000000 9 H 3.407303 2.403834 2.480921 0.000000 10 C 4.289467 1.103886 4.666879 2.727448 0.000000 11 C 3.791465 4.006852 5.393850 4.697840 2.922375 12 H 2.153944 5.544426 4.303580 4.974443 4.660685 13 H 1.088385 5.894065 2.487924 4.304940 5.377785 14 H 4.306449 4.371778 5.874581 5.131009 3.275638 15 S 5.138341 2.441458 5.900014 4.223821 1.836757 16 O 4.867695 3.627900 6.177032 4.984692 2.640090 17 O 4.997458 2.962782 5.634649 4.214228 2.659078 18 H 4.818245 1.769109 5.273520 3.373216 1.105826 19 H 4.044612 4.989376 5.892455 5.531931 3.937318 11 12 13 14 15 11 C 0.000000 12 H 2.698934 0.000000 13 H 4.657902 2.479168 0.000000 14 H 1.111143 3.179450 5.137593 0.000000 15 S 2.740976 4.933633 6.169109 3.374039 0.000000 16 O 1.434766 4.008319 5.810360 2.020804 1.672079 17 O 3.419310 4.985746 5.941255 4.327733 1.458577 18 H 3.055551 5.010823 5.888317 3.018014 2.426543 19 H 1.110504 2.443271 4.732771 1.812244 3.448071 16 17 18 19 16 O 0.000000 17 O 2.613045 0.000000 18 H 2.826355 3.578960 0.000000 19 H 2.013103 3.846141 4.154075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667149 0.7901596 0.6608483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5741211927 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000346 -0.000228 -0.000540 Rot= 1.000000 0.000283 -0.000062 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771696336193E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069823 0.000039174 0.000112728 2 6 -0.000049598 0.000029135 0.000039040 3 6 -0.000024150 -0.000048351 -0.000051979 4 6 0.000025634 -0.000011862 -0.000080016 5 6 -0.000031839 -0.000044314 -0.000024896 6 6 -0.000040374 0.000036317 0.000071110 7 1 -0.000002341 0.000005264 -0.000019433 8 1 0.000002487 0.000015860 0.000016551 9 1 -0.000004010 0.000006064 0.000005265 10 6 -0.000016605 -0.000092688 -0.000074017 11 6 0.000128066 0.000018532 -0.000200810 12 1 -0.000002102 -0.000006819 -0.000003653 13 1 0.000000449 0.000005479 0.000012047 14 1 0.000015107 -0.000086219 -0.000204329 15 16 0.000085984 -0.000020609 0.000060234 16 8 -0.000194123 0.000112969 0.000280178 17 8 0.000124611 0.000214929 -0.000031977 18 1 -0.000005220 -0.000023840 -0.000015770 19 1 0.000057845 -0.000149022 0.000109725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280178 RMS 0.000085022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.261647254 at pt 273 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 11.94649 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817549 -1.071306 0.065039 2 6 0 -1.585921 -1.391624 0.636714 3 6 0 -0.535747 -0.458994 0.623862 4 6 0 -0.728654 0.800466 0.024945 5 6 0 -1.969076 1.108881 -0.554154 6 6 0 -3.010577 0.180440 -0.530800 7 1 0 0.890047 -1.878105 1.424262 8 1 0 -3.628123 -1.798597 0.077087 9 1 0 -1.436234 -2.370507 1.088419 10 6 0 0.788676 -0.801353 1.202717 11 6 0 0.356961 1.836405 0.001612 12 1 0 -2.121104 2.077333 -1.029657 13 1 0 -3.969942 0.426784 -0.981920 14 1 0 0.329430 2.459218 0.921578 15 16 0 2.085120 -0.290146 0.007307 16 8 0 1.700595 1.336191 -0.044269 17 8 0 1.807588 -0.980389 -1.247445 18 1 0 0.961808 -0.269195 2.156700 19 1 0 0.286050 2.494687 -0.890116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395107 0.000000 3 C 2.427721 1.404575 0.000000 4 C 2.805105 2.431959 1.407890 0.000000 5 C 2.420025 2.795979 2.429071 1.403254 0.000000 6 C 1.399697 2.421594 2.804800 2.429085 1.395447 7 H 4.030469 2.643353 2.165041 3.428268 4.583754 8 H 1.089095 2.156246 3.414130 3.894196 3.406513 9 H 2.154823 1.088419 2.163463 3.418584 3.884341 10 C 3.791048 2.511472 1.485388 2.501052 3.786923 11 C 4.305383 3.820775 2.540272 1.500759 2.499723 12 H 3.405484 3.885470 3.417666 2.163676 1.089548 13 H 2.160650 3.407366 3.893179 3.414581 2.156781 14 H 4.806426 4.310302 3.058288 2.162164 3.047019 15 S 4.964847 3.884064 2.697702 3.017793 4.325393 16 O 5.120704 4.325032 2.944540 2.488583 3.711892 17 O 4.808614 3.903213 3.043824 3.350066 4.371372 18 H 4.393400 3.171928 2.151345 2.923391 4.223494 19 H 4.822961 4.575904 3.419314 2.176545 2.668131 6 7 8 9 10 6 C 0.000000 7 H 4.824390 0.000000 8 H 2.160435 4.715406 0.000000 9 H 3.407016 2.401423 2.480776 0.000000 10 C 4.289909 1.103972 4.665795 2.724983 0.000000 11 C 3.790250 4.013191 5.394426 4.700512 2.930324 12 H 2.153653 5.543847 4.303350 4.973789 4.662311 13 H 1.088383 5.892514 2.488104 4.304744 5.378235 14 H 4.296263 4.402199 5.874043 5.145061 3.304734 15 S 5.145595 2.440815 5.909436 4.230442 1.836057 16 O 4.875204 3.625641 6.183596 4.986210 2.637359 17 O 5.007576 2.964085 5.654273 4.232147 2.659611 18 H 4.817122 1.769239 5.266053 3.362639 1.106006 19 H 4.043835 4.984222 5.889696 5.527294 3.936554 11 12 13 14 15 11 C 0.000000 12 H 2.694879 0.000000 13 H 4.655799 2.478869 0.000000 14 H 1.111301 3.155673 5.122372 0.000000 15 S 2.740216 4.936859 6.177082 3.387822 0.000000 16 O 1.434459 4.015678 5.819038 2.018451 1.671972 17 O 3.405700 4.983143 5.952352 4.326720 1.458720 18 H 3.073076 5.016314 5.887061 3.060991 2.425317 19 H 1.110650 2.447049 4.732665 1.812561 3.434722 16 17 18 19 16 O 0.000000 17 O 2.612589 0.000000 18 H 2.822647 3.579015 0.000000 19 H 2.014574 3.810368 4.168786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720149 0.7881893 0.6593976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5175029693 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000322 -0.000240 -0.000568 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772084317700E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.82D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059291 0.000034477 0.000099211 2 6 -0.000042528 0.000026527 0.000033458 3 6 -0.000020454 -0.000043153 -0.000045584 4 6 0.000026737 -0.000000800 -0.000070600 5 6 -0.000027816 -0.000038338 -0.000018149 6 6 -0.000034364 0.000034344 0.000064219 7 1 -0.000002010 0.000006327 -0.000018044 8 1 0.000002585 0.000013929 0.000014380 9 1 -0.000003342 0.000005369 0.000004453 10 6 -0.000014329 -0.000083849 -0.000066028 11 6 0.000134216 0.000024428 -0.000185068 12 1 -0.000001883 -0.000005795 -0.000002746 13 1 0.000000983 0.000004995 0.000011030 14 1 0.000020991 -0.000099012 -0.000211034 15 16 0.000074274 -0.000019880 0.000052383 16 8 -0.000216511 0.000117930 0.000249704 17 8 0.000109109 0.000198574 -0.000022896 18 1 -0.000004864 -0.000022312 -0.000015792 19 1 0.000058497 -0.000153759 0.000127105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249704 RMS 0.000082207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300246590 at pt 359 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 12.21216 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001397 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556483 -1.163171 -0.211330 2 6 0 -1.469785 -1.393701 0.560527 3 6 0 -0.531146 -0.325914 0.903957 4 6 0 -0.806072 1.011892 0.374620 5 6 0 -1.980304 1.183075 -0.479102 6 6 0 -2.820433 0.158219 -0.747846 7 1 0 0.860723 -1.616217 1.904000 8 1 0 -3.260681 -1.957949 -0.457646 9 1 0 -1.255954 -2.385539 0.957938 10 6 0 0.625548 -0.610543 1.579822 11 6 0 0.070584 2.040348 0.556057 12 1 0 -2.154560 2.181125 -0.882314 13 1 0 -3.703239 0.286102 -1.370588 14 1 0 0.847578 2.051633 1.312572 15 16 0 2.028595 -0.271007 -0.276144 16 8 0 1.741630 1.136390 -0.436882 17 8 0 1.777323 -1.375475 -1.139638 18 1 0 1.205223 0.141410 2.102288 19 1 0 -0.007304 2.972663 0.010493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352708 0.000000 3 C 2.459035 1.462586 0.000000 4 C 2.852749 2.502390 1.464754 0.000000 5 C 2.430752 2.825109 2.507980 1.461837 0.000000 6 C 1.450377 2.438145 2.864206 2.458930 1.352172 7 H 4.044399 2.699203 2.145289 3.467587 4.646143 8 H 1.090064 2.135969 3.459461 3.941792 3.392029 9 H 2.133717 1.089680 2.184106 3.476376 3.914688 10 C 3.693094 2.458195 1.369580 2.476760 3.774480 11 C 4.213419 3.763702 2.466233 1.363513 2.452063 12 H 3.434543 3.915367 3.480156 2.182982 1.090435 13 H 2.181587 3.396949 3.950986 3.459204 2.137244 14 H 4.923909 4.219724 2.778592 2.166881 3.458527 15 S 4.671520 3.768172 2.819207 3.178782 4.269288 16 O 4.879818 4.208251 3.016901 2.676718 3.722466 17 O 4.437196 3.665325 3.256822 3.829677 4.593719 18 H 4.604909 3.448081 2.160871 2.790678 4.230393 19 H 4.863398 4.637513 3.457354 2.148311 2.708331 6 7 8 9 10 6 C 0.000000 7 H 4.871532 0.000000 8 H 2.180872 4.762365 0.000000 9 H 3.439186 2.442787 2.491113 0.000000 10 C 4.228927 1.082488 4.590159 2.660339 0.000000 11 C 3.687893 3.976397 5.302009 4.637854 2.895393 12 H 2.133921 5.592431 4.305321 5.004843 4.645916 13 H 1.087891 5.930555 2.462740 4.306844 5.314818 14 H 4.613529 3.715250 6.007347 4.923323 2.684753 15 S 4.890788 2.815411 5.554742 4.096641 2.351262 16 O 4.676103 3.719216 5.882047 4.830633 2.892146 17 O 4.862621 3.187765 5.117214 3.823719 3.050766 18 H 4.932490 1.802013 5.559215 3.708423 1.083709 19 H 4.050909 5.039510 5.925753 5.582751 3.962658 11 12 13 14 15 11 C 0.000000 12 H 2.653300 0.000000 13 H 4.585965 2.495582 0.000000 14 H 1.084510 3.721173 5.570133 0.000000 15 S 3.141452 4.886633 5.861919 3.051798 0.000000 16 O 2.143702 4.058347 5.589399 2.167392 1.445321 17 O 4.178060 5.308044 5.731556 4.315417 1.424292 18 H 2.698926 4.935224 6.014549 2.097740 2.550483 19 H 1.083013 2.456490 4.773355 1.809566 3.840369 16 17 18 19 16 O 0.000000 17 O 2.608564 0.000000 18 H 2.779407 3.624682 0.000000 19 H 2.575036 4.838801 3.723147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487834 0.8074044 0.6867412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6980685114 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= 0.012928 0.005903 0.008265 Rot= 0.999984 -0.005555 -0.000732 0.000333 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553520591995E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050098 -0.000013487 -0.000111399 2 6 0.000062576 -0.000030687 0.000015939 3 6 -0.000362826 0.000121654 0.000078061 4 6 -0.000467665 -0.000019463 0.000168444 5 6 -0.000114410 0.000092658 0.000047804 6 6 -0.000066478 -0.000146675 -0.000079007 7 1 -0.000090684 0.000010230 0.000141183 8 1 0.000004520 -0.000005029 -0.000012855 9 1 0.000002091 -0.000008325 -0.000010457 10 6 -0.000616630 0.000087901 0.001221509 11 6 -0.000868378 0.000835088 0.000967183 12 1 -0.000020027 -0.000001176 -0.000010301 13 1 0.000004423 -0.000016321 -0.000018389 14 1 -0.000147957 0.000060821 -0.000105998 15 16 0.001150701 -0.000571900 -0.001544461 16 8 0.001654066 -0.000070902 -0.000840355 17 8 0.000205302 -0.000367779 -0.000122179 18 1 -0.000072431 -0.000052103 -0.000000365 19 1 -0.000206097 0.000095495 0.000215644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654066 RMS 0.000470013 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002956 at pt 17 Maximum DWI gradient std dev = 0.078179390 at pt 19 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.26563 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556144 -1.164411 -0.212004 2 6 0 -1.470458 -1.394477 0.559805 3 6 0 -0.532188 -0.325614 0.907157 4 6 0 -0.808681 1.015374 0.377202 5 6 0 -1.983333 1.183416 -0.479258 6 6 0 -2.820869 0.157966 -0.749004 7 1 0 0.850719 -1.613966 1.919523 8 1 0 -3.260017 -1.959012 -0.459609 9 1 0 -1.255717 -2.386375 0.956740 10 6 0 0.614170 -0.609326 1.593852 11 6 0 0.054854 2.048721 0.567646 12 1 0 -2.157812 2.181267 -0.882980 13 1 0 -3.702974 0.283910 -1.373246 14 1 0 0.847629 2.053053 1.307024 15 16 0 2.033746 -0.272211 -0.283443 16 8 0 1.757669 1.132569 -0.444239 17 8 0 1.779269 -1.378851 -1.140835 18 1 0 1.204606 0.143915 2.101535 19 1 0 -0.032019 2.986586 0.033463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351789 0.000000 3 C 2.460183 1.464060 0.000000 4 C 2.855215 2.505728 1.468179 0.000000 5 C 2.431425 2.826345 2.511004 1.463411 0.000000 6 C 1.451596 2.438580 2.866144 2.460161 1.351213 7 H 4.043788 2.699050 2.144101 3.470705 4.648801 8 H 1.090017 2.135516 3.460793 3.944145 3.391926 9 H 2.133136 1.089740 2.184648 3.479598 3.915983 10 C 3.690546 2.455889 1.366082 2.478788 3.776074 11 C 4.213001 3.765932 2.469282 1.360061 2.449279 12 H 3.435467 3.916634 3.483059 2.183465 1.090477 13 H 2.182048 3.396733 3.952928 3.460642 2.136701 14 H 4.923941 4.221057 2.778821 2.164419 3.458529 15 S 4.676346 3.774917 2.829205 3.189627 4.277162 16 O 4.892753 4.220766 3.032493 2.697156 3.741511 17 O 4.438978 3.667854 3.262885 3.838520 4.600008 18 H 4.605151 3.449572 2.159502 2.790356 4.231313 19 H 4.864385 4.641105 3.461818 2.146401 2.705907 6 7 8 9 10 6 C 0.000000 7 H 4.872509 0.000000 8 H 2.181329 4.762088 0.000000 9 H 3.439904 2.441442 2.491165 0.000000 10 C 4.228145 1.082275 4.587775 2.657121 0.000000 11 C 3.684875 3.984501 5.301466 4.641020 2.903643 12 H 2.133387 5.595451 4.305346 5.006166 4.648224 13 H 1.087956 5.931305 2.462040 4.306777 5.314064 14 H 4.612644 3.717821 6.007530 4.924966 2.687943 15 S 4.895824 2.837767 5.558800 4.102232 2.377621 16 O 4.691028 3.735423 5.893664 4.840062 2.914721 17 O 4.865862 3.206755 5.118111 3.824404 3.070527 18 H 4.932567 1.802362 5.560092 3.710271 1.083387 19 H 4.048584 5.049904 5.926384 5.587360 3.972777 11 12 13 14 15 11 C 0.000000 12 H 2.649109 0.000000 13 H 4.582891 2.495566 0.000000 14 H 1.084062 3.720918 5.569713 0.000000 15 S 3.166558 4.893685 5.865739 3.056683 0.000000 16 O 2.182389 4.077162 5.603739 2.177702 1.440653 17 O 4.200091 5.314277 5.733566 4.317168 1.422861 18 H 2.702412 4.935989 6.014818 2.098449 2.559054 19 H 1.082816 2.451001 4.770660 1.807546 3.871379 16 17 18 19 16 O 0.000000 17 O 2.606328 0.000000 18 H 2.786446 3.627950 0.000000 19 H 2.620794 4.869988 3.726519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396411 0.8037735 0.6844328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3053294694 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000391 0.000182 0.000275 Rot= 1.000000 -0.000031 0.000033 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585220858204E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011135 -0.000095334 -0.000142067 2 6 -0.000002222 -0.000062549 -0.000033354 3 6 -0.000347812 0.000138476 0.000273845 4 6 -0.000531834 0.000215229 0.000315919 5 6 -0.000305490 0.000086870 0.000048007 6 6 -0.000083738 -0.000131011 -0.000138674 7 1 -0.000126445 0.000025287 0.000192380 8 1 0.000008827 -0.000010947 -0.000022897 9 1 0.000003426 -0.000009042 -0.000014322 10 6 -0.001200061 0.000187363 0.001788206 11 6 -0.001666124 0.001152652 0.001449429 12 1 -0.000035686 0.000000224 -0.000007973 13 1 0.000005670 -0.000024820 -0.000028876 14 1 -0.000111254 0.000058841 -0.000097526 15 16 0.001773812 -0.000640086 -0.002451020 16 8 0.002650820 -0.000390731 -0.001231821 17 8 0.000331166 -0.000592552 -0.000202197 18 1 -0.000063723 -0.000022918 0.000004517 19 1 -0.000288196 0.000115046 0.000298422 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650820 RMS 0.000734351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001787 at pt 14 Maximum DWI gradient std dev = 0.039795959 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 0.53123 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555812 -1.165651 -0.212884 2 6 0 -1.471107 -1.395082 0.559148 3 6 0 -0.533623 -0.325026 0.910307 4 6 0 -0.811735 1.018700 0.379975 5 6 0 -1.986579 1.183781 -0.479094 6 6 0 -2.821408 0.157531 -0.750211 7 1 0 0.840053 -1.611199 1.935727 8 1 0 -3.259062 -1.960292 -0.461929 9 1 0 -1.255332 -2.387051 0.955488 10 6 0 0.602986 -0.607661 1.607696 11 6 0 0.039560 2.056838 0.579128 12 1 0 -2.161442 2.181415 -0.883281 13 1 0 -3.702640 0.281590 -1.376165 14 1 0 0.846520 2.055284 1.302486 15 16 0 2.039075 -0.273639 -0.290887 16 8 0 1.773866 1.129184 -0.451369 17 8 0 1.781287 -1.382533 -1.142137 18 1 0 1.202995 0.146599 2.101828 19 1 0 -0.057250 3.000242 0.056909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351021 0.000000 3 C 2.461191 1.465335 0.000000 4 C 2.857390 2.508628 1.471121 0.000000 5 C 2.432021 2.827400 2.513566 1.464756 0.000000 6 C 1.452609 2.438922 2.867777 2.461243 1.350419 7 H 4.043136 2.698729 2.143062 3.473490 4.651142 8 H 1.089971 2.135146 3.461957 3.946214 3.391858 9 H 2.132642 1.089793 2.185144 3.482404 3.917090 10 C 3.688343 2.453843 1.363126 2.480682 3.777539 11 C 4.212799 3.768058 2.472143 1.357238 2.446896 12 H 3.436250 3.917716 3.485542 2.183903 1.090513 13 H 2.182417 3.396529 3.954568 3.461891 2.136247 14 H 4.924087 4.222437 2.779294 2.162254 3.458323 15 S 4.681320 3.781742 2.839768 3.201142 4.285485 16 O 4.906043 4.233546 3.048507 2.718211 3.760943 17 O 4.440831 3.670503 3.269504 3.847922 4.606778 18 H 4.605271 3.450719 2.158238 2.790067 4.232055 19 H 4.865210 4.644363 3.465924 2.144791 2.703542 6 7 8 9 10 6 C 0.000000 7 H 4.873291 0.000000 8 H 2.181701 4.761656 0.000000 9 H 3.440480 2.439970 2.491211 0.000000 10 C 4.227495 1.082078 4.585671 2.654232 0.000000 11 C 3.682342 3.991947 5.301136 4.643979 2.911177 12 H 2.132925 5.598187 4.305350 5.007294 4.650373 13 H 1.088016 5.931892 2.461427 4.306689 5.313437 14 H 4.611803 3.720771 6.007813 4.926717 2.691420 15 S 4.901141 2.860862 5.562761 4.107686 2.403860 16 O 4.706375 3.752323 5.905535 4.849660 2.937233 17 O 4.869313 3.226679 5.118751 3.824937 3.090373 18 H 4.932552 1.802545 5.560737 3.711718 1.083090 19 H 4.046359 5.059694 5.926862 5.591581 3.982188 11 12 13 14 15 11 C 0.000000 12 H 2.645481 0.000000 13 H 4.580255 2.495508 0.000000 14 H 1.083713 3.720393 5.569203 0.000000 15 S 3.191568 4.901281 5.869702 3.063479 0.000000 16 O 2.220424 4.096387 5.618344 2.189438 1.436663 17 O 4.222041 5.321075 5.735637 4.320713 1.421523 18 H 2.705773 4.936678 6.014974 2.099787 2.569186 19 H 1.082634 2.445825 4.767981 1.805882 3.903055 16 17 18 19 16 O 0.000000 17 O 2.604983 0.000000 18 H 2.794670 3.632626 0.000000 19 H 2.666869 4.901698 3.730039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305141 0.8000492 0.6820440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9056141394 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627805177731E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007749 -0.000141010 -0.000187939 2 6 -0.000034618 -0.000057646 -0.000050336 3 6 -0.000401127 0.000182344 0.000374605 4 6 -0.000631174 0.000320424 0.000415562 5 6 -0.000442135 0.000089761 0.000092654 6 6 -0.000109539 -0.000149023 -0.000178160 7 1 -0.000153306 0.000040097 0.000230204 8 1 0.000014599 -0.000016759 -0.000032546 9 1 0.000005818 -0.000007885 -0.000017061 10 6 -0.001495262 0.000303054 0.002089558 11 6 -0.002029725 0.001284717 0.001705009 12 1 -0.000048974 0.000000955 -0.000002252 13 1 0.000006996 -0.000031028 -0.000037597 14 1 -0.000110230 0.000064806 -0.000081757 15 16 0.002191244 -0.000764864 -0.003009520 16 8 0.003221050 -0.000469054 -0.001408484 17 8 0.000412377 -0.000771795 -0.000267511 18 1 -0.000070992 -0.000003435 0.000018984 19 1 -0.000332752 0.000126343 0.000346588 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221050 RMS 0.000887931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001222 at pt 14 Maximum DWI gradient std dev = 0.022564589 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.79687 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555466 -1.166924 -0.214018 2 6 0 -1.471757 -1.395509 0.558563 3 6 0 -0.535499 -0.324128 0.913468 4 6 0 -0.815279 1.021891 0.382945 5 6 0 -1.990135 1.184179 -0.478559 6 6 0 -2.822082 0.156909 -0.751472 7 1 0 0.828818 -1.607751 1.952622 8 1 0 -3.257746 -1.961843 -0.464715 9 1 0 -1.254806 -2.387547 0.954211 10 6 0 0.591954 -0.605426 1.621358 11 6 0 0.024790 2.064559 0.590474 12 1 0 -2.165602 2.181610 -0.883061 13 1 0 -3.702282 0.279124 -1.379334 14 1 0 0.844192 2.058075 1.299204 15 16 0 2.044614 -0.275278 -0.298519 16 8 0 1.790243 1.126216 -0.458202 17 8 0 1.783393 -1.386527 -1.143562 18 1 0 1.200336 0.149702 2.103130 19 1 0 -0.082393 3.013362 0.080528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350391 0.000000 3 C 2.462071 1.466422 0.000000 4 C 2.859288 2.511101 1.473600 0.000000 5 C 2.432543 2.828273 2.515689 1.465883 0.000000 6 C 1.453436 2.439174 2.869126 2.462186 1.349779 7 H 4.042528 2.698350 2.142170 3.475911 4.653172 8 H 1.089928 2.134850 3.462965 3.948018 3.391826 9 H 2.132228 1.089837 2.185581 3.484796 3.918006 10 C 3.686480 2.452075 1.360658 2.482364 3.778826 11 C 4.212767 3.769979 2.474687 1.354969 2.444958 12 H 3.436902 3.918607 3.487617 2.184283 1.090541 13 H 2.182705 3.396333 3.955927 3.462964 2.135876 14 H 4.924239 4.223673 2.779790 2.160336 3.457969 15 S 4.686461 3.788717 2.851015 3.213414 4.294372 16 O 4.919685 4.246593 3.064972 2.739919 3.780877 17 O 4.442744 3.673324 3.276786 3.857953 4.614138 18 H 4.605293 3.451586 2.157066 2.789705 4.232537 19 H 4.865968 4.647257 3.469572 2.143487 2.701475 6 7 8 9 10 6 C 0.000000 7 H 4.873933 0.000000 8 H 2.182004 4.761187 0.000000 9 H 3.440925 2.438524 2.491253 0.000000 10 C 4.226952 1.081894 4.583858 2.651710 0.000000 11 C 3.680303 3.998471 5.300979 4.646604 2.917742 12 H 2.132533 5.600617 4.305345 5.008225 4.652290 13 H 1.088070 5.932376 2.460909 4.306588 5.312913 14 H 4.610995 3.723636 6.008082 4.928323 2.694744 15 S 4.906801 2.884663 5.566610 4.113051 2.430051 16 O 4.722193 3.769745 5.917630 4.859400 2.959569 17 O 4.873021 3.247538 5.119072 3.825356 3.110374 18 H 4.932409 1.802586 5.561199 3.712865 1.082797 19 H 4.044435 5.068503 5.927295 5.595328 3.990555 11 12 13 14 15 11 C 0.000000 12 H 2.642503 0.000000 13 H 4.578098 2.495421 0.000000 14 H 1.083403 3.719732 5.568632 0.000000 15 S 3.216339 4.909574 5.873869 3.072176 0.000000 16 O 2.257661 4.116197 5.633283 2.202691 1.433314 17 O 4.243768 5.328605 5.737823 4.326025 1.420285 18 H 2.708638 4.937158 6.014978 2.101196 2.580956 19 H 1.082478 2.441327 4.765591 1.804524 3.934843 16 17 18 19 16 O 0.000000 17 O 2.604543 0.000000 18 H 2.803924 3.638814 0.000000 19 H 2.712621 4.933415 3.733211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214535 0.7962165 0.6795719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4997857344 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675904118970E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025434 -0.000170524 -0.000232481 2 6 -0.000055270 -0.000038335 -0.000054266 3 6 -0.000452057 0.000225621 0.000435539 4 6 -0.000710871 0.000375018 0.000482972 5 6 -0.000545764 0.000091168 0.000148067 6 6 -0.000133254 -0.000166414 -0.000201048 7 1 -0.000167193 0.000053518 0.000247919 8 1 0.000020837 -0.000021688 -0.000041135 9 1 0.000008065 -0.000005466 -0.000018071 10 6 -0.001624330 0.000414521 0.002185781 11 6 -0.002162463 0.001290167 0.001794535 12 1 -0.000060088 0.000002002 0.000005839 13 1 0.000007488 -0.000034791 -0.000043011 14 1 -0.000109997 0.000068343 -0.000058664 15 16 0.002422722 -0.000854453 -0.003295616 16 8 0.003499816 -0.000480985 -0.001438786 17 8 0.000460574 -0.000883966 -0.000313744 18 1 -0.000078569 0.000013669 0.000033598 19 1 -0.000345079 0.000122598 0.000362572 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499816 RMS 0.000959502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000838 at pt 33 Maximum DWI gradient std dev = 0.015864674 at pt 25 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 1.06252 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555069 -1.168245 -0.215417 2 6 0 -1.472416 -1.395765 0.558046 3 6 0 -0.537797 -0.322927 0.916688 4 6 0 -0.819311 1.024998 0.386129 5 6 0 -1.994044 1.184621 -0.477649 6 6 0 -2.822898 0.156125 -0.752783 7 1 0 0.817245 -1.603623 1.969911 8 1 0 -3.256026 -1.963674 -0.468010 9 1 0 -1.254151 -2.387858 0.952939 10 6 0 0.581080 -0.602612 1.634763 11 6 0 0.010488 2.071873 0.601653 12 1 0 -2.170367 2.181887 -0.882242 13 1 0 -3.701940 0.276518 -1.382698 14 1 0 0.840770 2.061261 1.297140 15 16 0 2.050345 -0.277109 -0.306303 16 8 0 1.806822 1.123543 -0.464724 17 8 0 1.785591 -1.390772 -1.145115 18 1 0 1.196741 0.153307 2.105287 19 1 0 -0.107075 3.025769 0.103941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349870 0.000000 3 C 2.462846 1.467351 0.000000 4 C 2.860949 2.513204 1.475685 0.000000 5 C 2.433001 2.828985 2.517446 1.466830 0.000000 6 C 1.454115 2.439352 2.870246 2.463011 1.349260 7 H 4.041994 2.697983 2.141400 3.477978 4.654911 8 H 1.089886 2.134614 3.463843 3.949594 3.391821 9 H 2.131878 1.089876 2.185959 3.486825 3.918754 10 C 3.684907 2.450563 1.358580 2.483807 3.779914 11 C 4.212843 3.771660 2.476879 1.353131 2.443411 12 H 3.437446 3.919332 3.489345 2.184607 1.090562 13 H 2.182934 3.396145 3.957060 3.463889 2.135573 14 H 4.924354 4.224703 2.780206 2.158623 3.457535 15 S 4.691719 3.795831 2.862915 3.226433 4.303846 16 O 4.933613 4.259856 3.081852 2.762288 3.801379 17 O 4.444681 3.676328 3.284730 3.868612 4.622098 18 H 4.605241 3.452242 2.155965 2.789232 4.232762 19 H 4.866664 4.649767 3.472729 2.142428 2.699764 6 7 8 9 10 6 C 0.000000 7 H 4.874465 0.000000 8 H 2.182256 4.760738 0.000000 9 H 3.441265 2.437198 2.491292 0.000000 10 C 4.226479 1.081722 4.582306 2.649540 0.000000 11 C 3.678676 4.004030 5.300937 4.648861 2.923313 12 H 2.132198 5.602739 4.305337 5.008984 4.653945 13 H 1.088119 5.932786 2.460479 4.306481 5.312458 14 H 4.610227 3.726198 6.008294 4.929689 2.697711 15 S 4.912793 2.908836 5.570299 4.118331 2.456100 16 O 4.738479 3.787366 5.929869 4.869216 2.981593 17 O 4.876985 3.269003 5.119042 3.825708 3.130457 18 H 4.932146 1.802539 5.561528 3.713798 1.082517 19 H 4.042837 5.076168 5.927695 5.598566 3.997764 11 12 13 14 15 11 C 0.000000 12 H 2.640108 0.000000 13 H 4.576360 2.495317 0.000000 14 H 1.083136 3.719032 5.568039 0.000000 15 S 3.240851 4.918615 5.878258 3.082543 0.000000 16 O 2.294189 4.136719 5.648592 2.217371 1.430463 17 O 4.265219 5.336909 5.740148 4.332877 1.419136 18 H 2.710905 4.937396 6.014840 2.102405 2.594159 19 H 1.082339 2.437595 4.763563 1.803444 3.966329 16 17 18 19 16 O 0.000000 17 O 2.604834 0.000000 18 H 2.813985 3.646372 0.000000 19 H 2.757688 4.964691 3.735821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125275 0.7922861 0.6770236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0903889044 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725902509714E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043661 -0.000188661 -0.000272518 2 6 -0.000067338 -0.000014144 -0.000050290 3 6 -0.000496032 0.000263757 0.000470065 4 6 -0.000771451 0.000397127 0.000525336 5 6 -0.000622885 0.000092724 0.000203988 6 6 -0.000153959 -0.000179675 -0.000210663 7 1 -0.000170170 0.000064411 0.000249858 8 1 0.000027031 -0.000025560 -0.000048500 9 1 0.000009897 -0.000002617 -0.000017776 10 6 -0.001641394 0.000509951 0.002148471 11 6 -0.002150758 0.001222888 0.001776265 12 1 -0.000069342 0.000003317 0.000014902 13 1 0.000007114 -0.000036691 -0.000045449 14 1 -0.000110529 0.000069149 -0.000034845 15 16 0.002518680 -0.000912932 -0.003382099 16 8 0.003583114 -0.000464869 -0.001381515 17 8 0.000484469 -0.000937537 -0.000345819 18 1 -0.000084715 0.000028022 0.000045516 19 1 -0.000335393 0.000111340 0.000355073 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583114 RMS 0.000975753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002775809 Current lowest Hessian eigenvalue = 0.0000110732 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 67 Maximum DWI gradient std dev = 0.012436393 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.32818 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554588 -1.169628 -0.217095 2 6 0 -1.473084 -1.395862 0.557599 3 6 0 -0.540503 -0.321434 0.920013 4 6 0 -0.823834 1.028059 0.389536 5 6 0 -1.998347 1.185117 -0.476361 6 6 0 -2.823864 0.155199 -0.754129 7 1 0 0.805554 -1.598836 1.987313 8 1 0 -3.253861 -1.965791 -0.471861 9 1 0 -1.253373 -2.387987 0.951699 10 6 0 0.570376 -0.599223 1.647848 11 6 0 -0.003392 2.078783 0.612626 12 1 0 -2.175806 2.182277 -0.880759 13 1 0 -3.701660 0.273779 -1.386199 14 1 0 0.836352 2.064721 1.296237 15 16 0 2.056254 -0.279122 -0.314194 16 8 0 1.823625 1.121064 -0.470930 17 8 0 1.787881 -1.395202 -1.146808 18 1 0 1.192311 0.157470 2.108159 19 1 0 -0.131011 3.037362 0.126812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349438 0.000000 3 C 2.463531 1.468144 0.000000 4 C 2.862401 2.514988 1.477435 0.000000 5 C 2.433402 2.829562 2.518901 1.467626 0.000000 6 C 1.454676 2.439472 2.871179 2.463732 1.348838 7 H 4.041557 2.697679 2.140737 3.479709 4.656387 8 H 1.089846 2.134426 3.464612 3.950972 3.391837 9 H 2.131582 1.089909 2.186282 3.488539 3.919364 10 C 3.683582 2.449287 1.356821 2.484999 3.780802 11 C 4.212981 3.773086 2.478712 1.351633 2.442207 12 H 3.437905 3.919919 3.490783 2.184879 1.090577 13 H 2.183118 3.395968 3.958005 3.464687 2.135326 14 H 4.924394 4.225484 2.780469 2.157079 3.457068 15 S 4.697052 3.803073 2.875449 3.240195 4.313940 16 O 4.947772 4.273298 3.099133 2.785335 3.822512 17 O 4.446604 3.679524 3.293342 3.879897 4.630666 18 H 4.605132 3.452739 2.154921 2.788625 4.232741 19 H 4.867316 4.651904 3.475394 2.141571 2.698439 6 7 8 9 10 6 C 0.000000 7 H 4.874917 0.000000 8 H 2.182470 4.760361 0.000000 9 H 3.441524 2.436069 2.491330 0.000000 10 C 4.226052 1.081560 4.580989 2.647709 0.000000 11 C 3.677398 4.008620 5.300966 4.650748 2.927902 12 H 2.131914 5.604566 4.305330 5.009601 4.655332 13 H 1.088163 5.933148 2.460125 4.306376 5.312049 14 H 4.609496 3.728295 6.008414 4.930747 2.700180 15 S 4.919119 2.933058 5.573781 4.123521 2.481916 16 O 4.755234 3.804903 5.942183 4.879060 3.003205 17 O 4.881202 3.290767 5.118622 3.826040 3.150556 18 H 4.931770 1.802442 5.561761 3.714582 1.082254 19 H 4.041581 5.082613 5.928081 5.601299 4.003779 11 12 13 14 15 11 C 0.000000 12 H 2.638237 0.000000 13 H 4.574989 2.495207 0.000000 14 H 1.082909 3.718363 5.567448 0.000000 15 S 3.265096 4.928470 5.882896 3.094390 0.000000 16 O 2.330088 4.158074 5.664307 2.233400 1.428007 17 O 4.286355 5.346022 5.742636 4.341076 1.418064 18 H 2.712520 4.937376 6.014566 2.103219 2.608602 19 H 1.082209 2.434658 4.761945 1.802603 3.997209 16 17 18 19 16 O 0.000000 17 O 2.605702 0.000000 18 H 2.824672 3.655175 0.000000 19 H 2.801802 4.995185 3.737739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037857 0.7882668 0.6744028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6792322348 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775450136359E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062690 -0.000198751 -0.000305650 2 6 -0.000073444 0.000009428 -0.000042341 3 6 -0.000529317 0.000293586 0.000487193 4 6 -0.000812589 0.000400061 0.000548259 5 6 -0.000678616 0.000094496 0.000254208 6 6 -0.000170984 -0.000186941 -0.000209659 7 1 -0.000164755 0.000072129 0.000240163 8 1 0.000032831 -0.000028293 -0.000054510 9 1 0.000011258 0.000000176 -0.000016631 10 6 -0.001587108 0.000582998 0.002028121 11 6 -0.002055556 0.001118856 0.001689122 12 1 -0.000076844 0.000004728 0.000023904 13 1 0.000005998 -0.000037176 -0.000045399 14 1 -0.000109942 0.000067521 -0.000013155 15 16 0.002519022 -0.000944549 -0.003324630 16 8 0.003537767 -0.000442212 -0.001276462 17 8 0.000490189 -0.000942950 -0.000368151 18 1 -0.000088435 0.000039626 0.000053905 19 1 -0.000312165 0.000097266 0.000331712 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537767 RMS 0.000955695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010543164 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.59383 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553994 -1.171082 -0.219060 2 6 0 -1.473763 -1.395810 0.557219 3 6 0 -0.543609 -0.319658 0.923473 4 6 0 -0.828850 1.031110 0.393172 5 6 0 -2.003079 1.185678 -0.474689 6 6 0 -2.824990 0.154150 -0.755494 7 1 0 0.793947 -1.593434 2.004563 8 1 0 -3.251214 -1.968197 -0.476304 9 1 0 -1.252477 -2.387940 0.950506 10 6 0 0.559859 -0.595283 1.660556 11 6 0 -0.016895 2.085314 0.623345 12 1 0 -2.181986 2.182804 -0.878562 13 1 0 -3.701483 0.270913 -1.389774 14 1 0 0.831035 2.068372 1.296401 15 16 0 2.062332 -0.281316 -0.322140 16 8 0 1.840667 1.118692 -0.476826 17 8 0 1.790260 -1.399752 -1.148663 18 1 0 1.187139 0.162216 2.111624 19 1 0 -0.154011 3.048106 0.148854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349078 0.000000 3 C 2.464133 1.468820 0.000000 4 C 2.863669 2.516499 1.478903 0.000000 5 C 2.433757 2.830034 2.520108 1.468295 0.000000 6 C 1.455143 2.439551 2.871955 2.464360 1.348495 7 H 4.041236 2.697474 2.140168 3.481132 4.657629 8 H 1.089808 2.134275 3.465282 3.952174 3.391868 9 H 2.131331 1.089938 2.186554 3.489984 3.919864 10 C 3.682469 2.448227 1.355324 2.485946 3.781501 11 C 4.213150 3.774263 2.480200 1.350406 2.441301 12 H 3.438297 3.920398 3.491980 2.185105 1.090587 13 H 2.183267 3.395804 3.958795 3.465374 2.135123 14 H 4.924338 4.225995 2.780540 2.155679 3.456604 15 S 4.702422 3.810425 2.888590 3.254699 4.324686 16 O 4.962111 4.286889 3.116803 2.809072 3.844330 17 O 4.448482 3.682920 3.302620 3.891797 4.639840 18 H 4.604981 3.453117 2.153925 2.787878 4.232491 19 H 4.867938 4.653697 3.477593 2.140881 2.697497 6 7 8 9 10 6 C 0.000000 7 H 4.875312 0.000000 8 H 2.182652 4.760092 0.000000 9 H 3.441723 2.435186 2.491369 0.000000 10 C 4.225654 1.081408 4.579884 2.646196 0.000000 11 C 3.676410 4.012283 5.301037 4.652279 2.931561 12 H 2.131674 5.606118 4.305330 5.010107 4.656458 13 H 1.088202 5.933482 2.459834 4.306279 5.311671 14 H 4.608800 3.729838 6.008421 4.931468 2.702074 15 S 4.925783 2.957026 5.577016 4.128614 2.507406 16 O 4.772457 3.822112 5.954505 4.888894 3.024332 17 O 4.885666 3.312550 5.117779 3.826392 3.170611 18 H 4.931289 1.802323 5.561925 3.715269 1.082011 19 H 4.040662 5.087845 5.928472 5.603559 4.008633 11 12 13 14 15 11 C 0.000000 12 H 2.636825 0.000000 13 H 4.573936 2.495102 0.000000 14 H 1.082717 3.717775 5.566876 0.000000 15 S 3.289082 4.939203 5.887815 3.107540 0.000000 16 O 2.365432 4.180366 5.680460 2.250685 1.425863 17 O 4.307146 5.355969 5.745302 4.350441 1.417061 18 H 2.713481 4.937103 6.014169 2.103527 2.624098 19 H 1.082087 2.432491 4.760749 1.801960 4.027290 16 17 18 19 16 O 0.000000 17 O 2.607003 0.000000 18 H 2.835845 3.665102 0.000000 19 H 2.844794 5.024657 3.738918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952659 0.7841674 0.6717114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2676666478 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823079949942E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081525 -0.000202840 -0.000330478 2 6 -0.000075224 0.000029755 -0.000033221 3 6 -0.000550652 0.000314157 0.000491632 4 6 -0.000835391 0.000391736 0.000555782 5 6 -0.000716530 0.000096101 0.000295899 6 6 -0.000184280 -0.000188176 -0.000200269 7 1 -0.000153579 0.000076515 0.000222734 8 1 0.000037976 -0.000029885 -0.000059039 9 1 0.000012216 0.000002656 -0.000015071 10 6 -0.001489791 0.000631464 0.001860905 11 6 -0.001916107 0.001001821 0.001560482 12 1 -0.000082637 0.000006009 0.000032122 13 1 0.000004356 -0.000036608 -0.000043443 14 1 -0.000107769 0.000064296 0.000004715 15 16 0.002455062 -0.000955435 -0.003166531 16 8 0.003410286 -0.000421561 -0.001149948 17 8 0.000482274 -0.000911705 -0.000384298 18 1 -0.000089612 0.000048423 0.000058912 19 1 -0.000282123 0.000083277 0.000299114 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410286 RMS 0.000912778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009164007 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.85949 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553264 -1.172612 -0.221313 2 6 0 -1.474447 -1.395623 0.556903 3 6 0 -0.547100 -0.317610 0.927088 4 6 0 -0.834355 1.034178 0.397038 5 6 0 -2.008270 1.186315 -0.472630 6 6 0 -2.826287 0.152995 -0.756856 7 1 0 0.782597 -1.587481 2.021426 8 1 0 -3.248058 -1.970886 -0.481360 9 1 0 -1.251463 -2.387727 0.949364 10 6 0 0.549550 -0.590832 1.672839 11 6 0 -0.030064 2.091506 0.633756 12 1 0 -2.188958 2.183484 -0.875615 13 1 0 -3.701453 0.267929 -1.393360 14 1 0 0.824916 2.072170 1.297508 15 16 0 2.068572 -0.283696 -0.330079 16 8 0 1.857958 1.116353 -0.482422 17 8 0 1.792720 -1.404357 -1.150706 18 1 0 1.181316 0.167538 2.115578 19 1 0 -0.175981 3.058020 0.169841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348777 0.000000 3 C 2.464660 1.469395 0.000000 4 C 2.864773 2.517778 1.480135 0.000000 5 C 2.434074 2.830426 2.521115 1.468858 0.000000 6 C 1.455535 2.439601 2.872601 2.464903 1.348216 7 H 4.041035 2.697385 2.139682 3.482279 4.658669 8 H 1.089773 2.134154 3.465866 3.953221 3.391913 9 H 2.131121 1.089963 2.186780 3.491200 3.920281 10 C 3.681539 2.447359 1.354043 2.486668 3.782027 11 C 4.213330 3.775211 2.481372 1.349393 2.440647 12 H 3.438635 3.920796 3.492981 2.185292 1.090592 13 H 2.183389 3.395656 3.959455 3.465965 2.134958 14 H 4.924178 4.226246 2.780412 2.154404 3.456164 15 S 4.707798 3.817866 2.902302 3.269935 4.336114 16 O 4.976587 4.300598 3.134848 2.833505 3.866873 17 O 4.450287 3.686514 3.312552 3.904291 4.649611 18 H 4.604796 3.453407 2.152974 2.787001 4.232042 19 H 4.868544 4.655187 3.479372 2.140330 2.696911 6 7 8 9 10 6 C 0.000000 7 H 4.875669 0.000000 8 H 2.182810 4.759949 0.000000 9 H 3.441878 2.434566 2.491409 0.000000 10 C 4.225277 1.081264 4.578967 2.644975 0.000000 11 C 3.675662 4.015095 5.301132 4.653488 2.934379 12 H 2.131473 5.607420 4.305337 5.010531 4.657346 13 H 1.088238 5.933802 2.459594 4.306195 5.311315 14 H 4.608138 3.730803 6.008310 4.931859 2.703383 15 S 4.932796 2.980463 5.579968 4.133588 2.532477 16 O 4.790148 3.838798 5.966778 4.898682 3.044924 17 O 4.890367 3.334112 5.116485 3.826795 3.190564 18 H 4.930717 1.802202 5.562041 3.715891 1.081791 19 H 4.040057 5.091946 5.928880 5.605397 4.012420 11 12 13 14 15 11 C 0.000000 12 H 2.635808 0.000000 13 H 4.573153 2.495006 0.000000 14 H 1.082558 3.717296 5.566334 0.000000 15 S 3.312828 4.950873 5.893050 3.121830 0.000000 16 O 2.400292 4.203677 5.697076 2.269121 1.423975 17 O 4.327574 5.366753 5.748161 4.360806 1.416123 18 H 2.713832 4.936600 6.013664 2.103302 2.640468 19 H 1.081970 2.431022 4.759953 1.801479 4.056476 16 17 18 19 16 O 0.000000 17 O 2.608608 0.000000 18 H 2.847402 3.676041 0.000000 19 H 2.886594 5.052963 3.739389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869968 0.7799970 0.6689501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8566954814 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000501 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867938995543E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098731 -0.000202144 -0.000346302 2 6 -0.000073594 0.000045918 -0.000024990 3 6 -0.000559863 0.000325818 0.000485642 4 6 -0.000841594 0.000376884 0.000550885 5 6 -0.000739329 0.000096989 0.000328126 6 6 -0.000194184 -0.000184247 -0.000184428 7 1 -0.000139003 0.000077791 0.000200890 8 1 0.000042259 -0.000030388 -0.000061977 9 1 0.000012887 0.000004711 -0.000013458 10 6 -0.001369260 0.000656147 0.001672138 11 6 -0.001757777 0.000886518 0.001409849 12 1 -0.000086770 0.000006961 0.000039126 13 1 0.000002380 -0.000035288 -0.000040126 14 1 -0.000104058 0.000060335 0.000018081 15 16 0.002350252 -0.000951156 -0.002942104 16 8 0.003233215 -0.000405578 -0.001018441 17 8 0.000464359 -0.000854592 -0.000396470 18 1 -0.000088533 0.000054494 0.000061090 19 1 -0.000250118 0.000070829 0.000262468 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233215 RMS 0.000856507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008094864 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 2.12515 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552384 -1.174217 -0.223847 2 6 0 -1.475128 -1.395312 0.556638 3 6 0 -0.550951 -0.315305 0.930859 4 6 0 -0.840338 1.037285 0.401124 5 6 0 -2.013940 1.187033 -0.470184 6 6 0 -2.827768 0.151750 -0.758188 7 1 0 0.771640 -1.581056 2.037703 8 1 0 -3.244381 -1.973848 -0.487026 9 1 0 -1.250321 -2.387359 0.948263 10 6 0 0.539469 -0.585921 1.684654 11 6 0 -0.042947 2.097411 0.643805 12 1 0 -2.196762 2.184327 -0.871899 13 1 0 -3.701610 0.264836 -1.396893 14 1 0 0.818094 2.076108 1.299400 15 16 0 2.074969 -0.286267 -0.337942 16 8 0 1.875502 1.113984 -0.487731 17 8 0 1.795249 -1.408951 -1.152965 18 1 0 1.174925 0.173405 2.119934 19 1 0 -0.196912 3.067164 0.189614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348525 0.000000 3 C 2.465119 1.469884 0.000000 4 C 2.865734 2.518863 1.481170 0.000000 5 C 2.434359 2.830757 2.521959 1.469333 0.000000 6 C 1.455866 2.439631 2.873137 2.465371 1.347989 7 H 4.040948 2.697410 2.139270 3.483185 4.659535 8 H 1.089740 2.134056 3.466371 3.954132 3.391967 9 H 2.130944 1.089984 2.186968 3.492225 3.920635 10 C 3.680764 2.446658 1.352943 2.487191 3.782405 11 C 4.213507 3.775957 2.482270 1.348552 2.440199 12 H 3.438932 3.921133 3.493822 2.185447 1.090594 13 H 2.183491 3.395526 3.960006 3.466470 2.134823 14 H 4.923923 4.226265 2.780101 2.153242 3.455763 15 S 4.713159 3.825368 2.916531 3.285883 4.348249 16 O 4.991160 4.314394 3.153243 2.858624 3.890167 17 O 4.451997 3.690298 3.323107 3.917344 4.659962 18 H 4.604587 3.453628 2.152065 2.786016 4.231431 19 H 4.869138 4.656418 3.480788 2.139893 2.696630 6 7 8 9 10 6 C 0.000000 7 H 4.875999 0.000000 8 H 2.182948 4.759934 0.000000 9 H 3.442003 2.434200 2.491449 0.000000 10 C 4.224917 1.081129 4.578216 2.644012 0.000000 11 C 3.675107 4.017166 5.301237 4.654418 2.936468 12 H 2.131307 5.608503 4.305352 5.010893 4.658025 13 H 1.088270 5.934116 2.459395 4.306125 5.310977 14 H 4.607508 3.731232 6.008092 4.931954 2.704154 15 S 4.940172 3.003138 5.582620 4.138413 2.557038 16 O 4.808305 3.854811 5.978956 4.908386 3.064949 17 O 4.895296 3.355258 5.114730 3.827263 3.210365 18 H 4.930071 1.802091 5.562122 3.716469 1.081595 19 H 4.039724 5.095044 5.929310 5.606874 4.015275 11 12 13 14 15 11 C 0.000000 12 H 2.635116 0.000000 13 H 4.572592 2.494921 0.000000 14 H 1.082428 3.716936 5.565827 0.000000 15 S 3.336362 4.963530 5.898640 3.137107 0.000000 16 O 2.434737 4.228068 5.714176 2.288587 1.422297 17 O 4.347633 5.378364 5.751220 4.372020 1.415247 18 H 2.713662 4.935904 6.013071 2.102589 2.657543 19 H 1.081858 2.430146 4.759512 1.801127 4.084759 16 17 18 19 16 O 0.000000 17 O 2.610398 0.000000 18 H 2.859268 3.687888 0.000000 19 H 2.927219 5.080042 3.739240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5790008 0.7757649 0.6661189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4470897885 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000503 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909595684419E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.76D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112949 -0.000197535 -0.000352967 2 6 -0.000069071 0.000057930 -0.000019156 3 6 -0.000557433 0.000329540 0.000470494 4 6 -0.000833304 0.000358415 0.000535838 5 6 -0.000749309 0.000096663 0.000350908 6 6 -0.000201310 -0.000176298 -0.000163791 7 1 -0.000122953 0.000076467 0.000177235 8 1 0.000045530 -0.000029900 -0.000063261 9 1 0.000013425 0.000006325 -0.000012071 10 6 -0.001239208 0.000659975 0.001478967 11 6 -0.001596550 0.000781087 0.001251204 12 1 -0.000089326 0.000007453 0.000044694 13 1 0.000000221 -0.000033457 -0.000035910 14 1 -0.000099157 0.000056299 0.000026969 15 16 0.002221619 -0.000936071 -0.002678552 16 8 0.003029357 -0.000394115 -0.000891463 17 8 0.000439459 -0.000781236 -0.000405787 18 1 -0.000085667 0.000058047 0.000061095 19 1 -0.000219272 0.000060411 0.000225555 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029357 RMS 0.000793566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007243304 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 2.39081 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551350 -1.175893 -0.226640 2 6 0 -1.475791 -1.394887 0.556407 3 6 0 -0.555130 -0.312758 0.934769 4 6 0 -0.846777 1.040449 0.405409 5 6 0 -2.020103 1.187833 -0.467351 6 6 0 -2.829449 0.150430 -0.759457 7 1 0 0.761177 -1.574246 2.053240 8 1 0 -3.240192 -1.977063 -0.493270 9 1 0 -1.249031 -2.386848 0.947175 10 6 0 0.529638 -0.580608 1.695969 11 6 0 -0.055590 2.103089 0.653440 12 1 0 -2.205423 2.185330 -0.867413 13 1 0 -3.701998 0.261647 -1.400305 14 1 0 0.810660 2.080204 1.301907 15 16 0 2.081519 -0.289039 -0.345662 16 8 0 1.893299 1.111532 -0.492766 17 8 0 1.797836 -1.413474 -1.155468 18 1 0 1.168047 0.179765 2.124618 19 1 0 -0.216869 3.075626 0.208076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348313 0.000000 3 C 2.465516 1.470299 0.000000 4 C 2.866570 2.519786 1.482042 0.000000 5 C 2.434618 2.831042 2.522669 1.469736 0.000000 6 C 1.456147 2.439650 2.873582 2.465773 1.347803 7 H 4.040962 2.697537 2.138923 3.483890 4.660255 8 H 1.089710 2.133977 3.466809 3.954925 3.392028 9 H 2.130795 1.090003 2.187122 3.493091 3.920941 10 C 3.680120 2.446099 1.351995 2.487547 3.782660 11 C 4.213678 3.776536 2.482942 1.347850 2.439913 12 H 3.439196 3.921425 3.494534 2.185577 1.090592 13 H 2.183575 3.395412 3.960466 3.466904 2.134712 14 H 4.923589 4.226096 2.779647 2.152184 3.455404 15 S 4.718491 3.832895 2.931209 3.302509 4.361108 16 O 5.005801 4.328241 3.171950 2.884404 3.914228 17 O 4.453604 3.694252 3.334234 3.930910 4.670863 18 H 4.604361 3.453795 2.151200 2.784955 4.230698 19 H 4.869722 4.657435 3.481903 2.139549 2.696593 6 7 8 9 10 6 C 0.000000 7 H 4.876307 0.000000 8 H 2.183069 4.760034 0.000000 9 H 3.442106 2.434059 2.491490 0.000000 10 C 4.224572 1.081003 4.577605 2.643267 0.000000 11 C 3.674704 4.018624 5.301346 4.655117 2.937957 12 H 2.131169 5.609397 4.305373 5.011210 4.658530 13 H 1.088300 5.934426 2.459228 4.306070 5.310655 14 H 4.606913 3.731213 6.007784 4.931807 2.704474 15 S 4.947926 3.024862 5.584964 4.143042 2.581008 16 O 4.826924 3.870045 5.991005 4.917961 3.084392 17 O 4.900448 3.375843 5.112520 3.827789 3.229967 18 H 4.929374 1.801996 5.562177 3.717007 1.081422 19 H 4.039612 5.097304 5.929758 5.608052 4.017356 11 12 13 14 15 11 C 0.000000 12 H 2.634680 0.000000 13 H 4.572206 2.494847 0.000000 14 H 1.082322 3.716686 5.565355 0.000000 15 S 3.359719 4.977208 5.904625 3.153232 0.000000 16 O 2.468833 4.253578 5.731778 2.308957 1.420798 17 O 4.367327 5.390774 5.754490 4.383947 1.414431 18 H 2.713085 4.935063 6.012415 2.101487 2.675162 19 H 1.081752 2.429743 4.759358 1.800874 4.112199 16 17 18 19 16 O 0.000000 17 O 2.612268 0.000000 18 H 2.871390 3.700542 0.000000 19 H 2.966758 5.105909 3.738601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712967 0.7714811 0.6632179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0394702378 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000504 0.000235 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947901549728E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123163 -0.000189709 -0.000350859 2 6 -0.000061913 0.000066217 -0.000016676 3 6 -0.000544425 0.000326631 0.000447221 4 6 -0.000812899 0.000338132 0.000512563 5 6 -0.000748503 0.000094823 0.000364715 6 6 -0.000206433 -0.000165496 -0.000139727 7 1 -0.000106851 0.000073205 0.000153662 8 1 0.000047701 -0.000028564 -0.000062923 9 1 0.000013959 0.000007528 -0.000011112 10 6 -0.001108856 0.000647112 0.001292423 11 6 -0.001441980 0.000688982 0.001094429 12 1 -0.000090420 0.000007417 0.000048760 13 1 -0.000002030 -0.000031309 -0.000031150 14 1 -0.000093494 0.000052575 0.000031917 15 16 0.002081046 -0.000913390 -0.002397379 16 8 0.002814603 -0.000385969 -0.000773799 17 8 0.000410176 -0.000699584 -0.000412448 18 1 -0.000081537 0.000059447 0.000059531 19 1 -0.000191305 0.000051952 0.000190852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814603 RMS 0.000728592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006572898 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 2.65648 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550168 -1.177630 -0.229662 2 6 0 -1.476414 -1.394360 0.556178 3 6 0 -0.559593 -0.309986 0.938783 4 6 0 -0.853642 1.043680 0.409863 5 6 0 -2.026765 1.188714 -0.464142 6 6 0 -2.831351 0.149050 -0.760627 7 1 0 0.751273 -1.567134 2.067923 8 1 0 -3.235518 -1.980503 -0.500030 9 1 0 -1.247562 -2.386210 0.946053 10 6 0 0.520073 -0.574955 1.706760 11 6 0 -0.068042 2.108602 0.662616 12 1 0 -2.214949 2.186482 -0.862174 13 1 0 -3.702665 0.258377 -1.403522 14 1 0 0.802700 2.084493 1.304852 15 16 0 2.088218 -0.292019 -0.353171 16 8 0 1.911344 1.108955 -0.497538 17 8 0 1.800466 -1.417872 -1.158242 18 1 0 1.160758 0.186558 2.129570 19 1 0 -0.235965 3.083506 0.225193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465858 1.470651 0.000000 4 C 2.867299 2.520573 1.482779 0.000000 5 C 2.434854 2.831291 2.523270 1.470080 0.000000 6 C 1.456389 2.439660 2.873951 2.466118 1.347651 7 H 4.041055 2.697742 2.138632 3.484432 4.660853 8 H 1.089682 2.133913 3.467187 3.955618 3.392094 9 H 2.130670 1.090019 2.187249 3.493825 3.921210 10 C 3.679582 2.445654 1.351176 2.487773 3.782820 11 C 4.213838 3.776980 2.483437 1.347261 2.439748 12 H 3.439432 3.921681 3.495140 2.185688 1.090589 13 H 2.183647 3.395314 3.960850 3.467275 2.134620 14 H 4.923200 4.225789 2.779097 2.151225 3.455087 15 S 4.723789 3.840400 2.946247 3.319767 4.374696 16 O 5.020490 4.342097 3.190915 2.910805 3.939058 17 O 4.455108 3.698341 3.345863 3.944930 4.682281 18 H 4.604123 3.453916 2.150380 2.783857 4.229888 19 H 4.870288 4.658277 3.482776 2.139280 2.696735 6 7 8 9 10 6 C 0.000000 7 H 4.876595 0.000000 8 H 2.183176 4.760227 0.000000 9 H 3.442192 2.434095 2.491530 0.000000 10 C 4.224242 1.080885 4.577111 2.642698 0.000000 11 C 3.674416 4.019603 5.301455 4.655635 2.938979 12 H 2.131054 5.610132 4.305400 5.011490 4.658895 13 H 1.088327 5.934728 2.459086 4.306028 5.310350 14 H 4.606350 3.730859 6.007411 4.931480 2.704454 15 S 4.956079 3.045495 5.587012 4.147414 2.604313 16 O 4.846007 3.884432 6.002911 4.927354 3.103243 17 O 4.905819 3.395766 5.109885 3.828342 3.249330 18 H 4.928648 1.801919 5.562210 3.717505 1.081271 19 H 4.039665 5.098897 5.930214 5.608989 4.018827 11 12 13 14 15 11 C 0.000000 12 H 2.634437 0.000000 13 H 4.571952 2.494784 0.000000 14 H 1.082238 3.716531 5.564917 0.000000 15 S 3.382937 4.991923 5.911049 3.170080 0.000000 16 O 2.502644 4.280224 5.749903 2.330103 1.419456 17 O 4.386669 5.403941 5.757987 4.396468 1.413677 18 H 2.712224 4.934129 6.011720 2.100125 2.693180 19 H 1.081653 2.429690 4.759419 1.800698 4.138901 16 17 18 19 16 O 0.000000 17 O 2.614130 0.000000 18 H 2.883729 3.713909 0.000000 19 H 3.005350 5.130628 3.737618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5639011 0.7671554 0.6602472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6343793900 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982891957688E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128816 -0.000179305 -0.000340894 2 6 -0.000052333 0.000071325 -0.000017944 3 6 -0.000522430 0.000318461 0.000417060 4 6 -0.000782906 0.000317112 0.000482788 5 6 -0.000738746 0.000091430 0.000370284 6 6 -0.000210344 -0.000152923 -0.000113381 7 1 -0.000091627 0.000068697 0.000131421 8 1 0.000048745 -0.000026557 -0.000061096 9 1 0.000014588 0.000008375 -0.000010695 10 6 -0.000984134 0.000622182 0.001119002 11 6 -0.001299143 0.000610638 0.000946218 12 1 -0.000090195 0.000006860 0.000051358 13 1 -0.000004336 -0.000028995 -0.000026097 14 1 -0.000087479 0.000049304 0.000033749 15 16 0.001936559 -0.000885256 -0.002115041 16 8 0.002599804 -0.000379676 -0.000667200 17 8 0.000378681 -0.000615956 -0.000416198 18 1 -0.000076599 0.000059148 0.000056909 19 1 -0.000166924 0.000045135 0.000159757 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599804 RMS 0.000664703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006073132 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 2.92214 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.548853 -1.179416 -0.232869 2 6 0 -1.476969 -1.393740 0.555915 3 6 0 -0.564285 -0.307008 0.942850 4 6 0 -0.860896 1.046983 0.414443 5 6 0 -2.033922 1.189668 -0.460574 6 6 0 -2.833497 0.147626 -0.761653 7 1 0 0.741964 -1.559797 2.081684 8 1 0 -3.230408 -1.984133 -0.507216 9 1 0 -1.245867 -2.385461 0.944832 10 6 0 0.510787 -0.569017 1.717011 11 6 0 -0.080354 2.114010 0.671304 12 1 0 -2.225329 2.187765 -0.856223 13 1 0 -3.703664 0.255041 -1.406464 14 1 0 0.794286 2.089017 1.308073 15 16 0 2.095058 -0.295214 -0.360412 16 8 0 1.929632 1.106219 -0.502052 17 8 0 1.803125 -1.422101 -1.161304 18 1 0 1.153123 0.193723 2.134735 19 1 0 -0.254342 3.090906 0.240983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466155 1.470951 0.000000 4 C 2.867937 2.521248 1.483403 0.000000 5 C 2.435069 2.831509 2.523781 1.470375 0.000000 6 C 1.456596 2.439665 2.874256 2.466415 1.347525 7 H 4.041203 2.698001 2.138390 3.484847 4.661349 8 H 1.089657 2.133860 3.467513 3.956224 3.392163 9 H 2.130563 1.090034 2.187355 3.494451 3.921446 10 C 3.679132 2.445299 1.350464 2.487901 3.782908 11 C 4.213985 3.777321 2.483799 1.346763 2.439669 12 H 3.439643 3.921907 3.495658 2.185785 1.090584 13 H 2.183708 3.395230 3.961171 3.467594 2.134544 14 H 4.922777 4.225392 2.778496 2.150357 3.454808 15 S 4.729058 3.847829 2.961543 3.337597 4.389006 16 O 5.035217 4.355918 3.210075 2.937775 3.964649 17 O 4.456523 3.702520 3.357905 3.959339 4.694176 18 H 4.603878 3.453998 2.149608 2.782756 4.229041 19 H 4.870828 4.658975 3.483461 2.139069 2.696997 6 7 8 9 10 6 C 0.000000 7 H 4.876862 0.000000 8 H 2.183271 4.760483 0.000000 9 H 3.442265 2.434260 2.491568 0.000000 10 C 4.223930 1.080775 4.576710 2.642264 0.000000 11 C 3.674212 4.020228 5.301559 4.656015 2.939657 12 H 2.130958 5.610735 4.305430 5.011740 4.659154 13 H 1.088352 5.935017 2.458967 4.305997 5.310063 14 H 4.605820 3.730289 6.006994 4.931036 2.704209 15 S 4.964651 3.064942 5.588791 4.151454 2.626893 16 O 4.865562 3.897934 6.014675 4.936506 3.121502 17 O 4.911418 3.414966 5.106874 3.828866 3.268422 18 H 4.927914 1.801861 5.562222 3.717958 1.081139 19 H 4.039829 5.099985 5.930665 5.609734 4.019840 11 12 13 14 15 11 C 0.000000 12 H 2.634331 0.000000 13 H 4.571791 2.494727 0.000000 14 H 1.082171 3.716450 5.564507 0.000000 15 S 3.406055 5.007670 5.917954 3.187539 0.000000 16 O 2.536228 4.308003 5.768579 2.351905 1.418252 17 O 4.405681 5.417809 5.761739 4.409482 1.412985 18 H 2.711198 4.933151 6.011010 2.098636 2.711468 19 H 1.081561 2.429880 4.759626 1.800578 4.164992 16 17 18 19 16 O 0.000000 17 O 2.615916 0.000000 18 H 2.896250 3.727904 0.000000 19 H 3.043161 5.154300 3.736432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568303 0.7627980 0.6572075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2323291399 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101471541158E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129809 -0.000166968 -0.000324398 2 6 -0.000040632 0.000073808 -0.000022815 3 6 -0.000493399 0.000306345 0.000381560 4 6 -0.000745820 0.000296063 0.000448204 5 6 -0.000721709 0.000086647 0.000368543 6 6 -0.000213713 -0.000139489 -0.000085734 7 1 -0.000077807 0.000063563 0.000111221 8 1 0.000048708 -0.000024079 -0.000058028 9 1 0.000015373 0.000008933 -0.000010855 10 6 -0.000868476 0.000589591 0.000961966 11 6 -0.001170138 0.000544702 0.000810692 12 1 -0.000088817 0.000005849 0.000052598 13 1 -0.000006676 -0.000026636 -0.000020942 14 1 -0.000081432 0.000046466 0.000033350 15 16 0.001793340 -0.000853097 -0.001843616 16 8 0.002392071 -0.000373997 -0.000571651 17 8 0.000346760 -0.000534911 -0.000416558 18 1 -0.000071282 0.000057616 0.000053615 19 1 -0.000146158 0.000039593 0.000132849 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392071 RMS 0.000603884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005742565 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 3.18780 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547431 -1.181234 -0.236211 2 6 0 -1.477423 -1.393039 0.555571 3 6 0 -0.569150 -0.303845 0.946909 4 6 0 -0.868496 1.050361 0.419101 5 6 0 -2.041562 1.190686 -0.456673 6 6 0 -2.835919 0.146170 -0.762490 7 1 0 0.733263 -1.552295 2.094488 8 1 0 -3.224929 -1.987915 -0.514717 9 1 0 -1.243891 -2.384619 0.943430 10 6 0 0.501790 -0.562842 1.726711 11 6 0 -0.092568 2.119363 0.679486 12 1 0 -2.236537 2.189154 -0.849618 13 1 0 -3.705058 0.251655 -1.409044 14 1 0 0.785479 2.093809 1.311434 15 16 0 2.102029 -0.298626 -0.367335 16 8 0 1.948157 1.103299 -0.506305 17 8 0 1.805803 -1.426129 -1.164664 18 1 0 1.145202 0.201209 2.140069 19 1 0 -0.272147 3.097923 0.255503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466411 1.471206 0.000000 4 C 2.868497 2.521828 1.483934 0.000000 5 C 2.435264 2.831700 2.524215 1.470631 0.000000 6 C 1.456776 2.439663 2.874508 2.466671 1.347419 7 H 4.041386 2.698289 2.138187 3.485164 4.661761 8 H 1.089635 2.133817 3.467796 3.956756 3.392231 9 H 2.130471 1.090047 2.187443 3.494986 3.921654 10 C 3.678753 2.445011 1.349846 2.487961 3.782944 11 C 4.214119 3.777584 2.484065 1.346340 2.439647 12 H 3.439832 3.922106 3.496102 2.185871 1.090578 13 H 2.183760 3.395156 3.961440 3.467870 2.134480 14 H 4.922337 4.224945 2.777885 2.149576 3.454561 15 S 4.734308 3.855123 2.976989 3.355930 4.404019 16 O 5.049986 4.369655 3.229353 2.965251 3.990985 17 O 4.457874 3.706734 3.370262 3.974064 4.706505 18 H 4.603629 3.454044 2.148886 2.781684 4.228191 19 H 4.871334 4.659557 3.484003 2.138904 2.697328 6 7 8 9 10 6 C 0.000000 7 H 4.877106 0.000000 8 H 2.183356 4.760778 0.000000 9 H 3.442326 2.434509 2.491602 0.000000 10 C 4.223638 1.080674 4.576382 2.641931 0.000000 11 C 3.674065 4.020609 5.301655 4.656293 2.940096 12 H 2.130876 5.611230 4.305460 5.011962 4.659333 13 H 1.088376 5.935289 2.458866 4.305975 5.309796 14 H 4.605320 3.729608 6.006553 4.930526 2.703836 15 S 4.973663 3.083145 5.590341 4.155076 2.648699 16 O 4.885602 3.910533 6.026317 4.945349 3.139167 17 O 4.917260 3.433414 5.103558 3.829281 3.287212 18 H 4.927189 1.801818 5.562212 3.718362 1.081026 19 H 4.040060 5.100709 5.931097 5.610329 4.020526 11 12 13 14 15 11 C 0.000000 12 H 2.634318 0.000000 13 H 4.571692 2.494677 0.000000 14 H 1.082117 3.716424 5.564121 0.000000 15 S 3.429105 5.024420 5.925388 3.205513 0.000000 16 O 2.569639 4.336889 5.787838 2.374258 1.417174 17 O 4.424388 5.432314 5.765784 4.422904 1.412355 18 H 2.710109 4.932170 6.010305 2.097134 2.729914 19 H 1.081476 2.430222 4.759920 1.800501 4.190607 16 17 18 19 16 O 0.000000 17 O 2.617577 0.000000 18 H 2.908917 3.742443 0.000000 19 H 3.080361 5.177045 3.735159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5501006 0.7584183 0.6541001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8338337695 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104358400861E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126512 -0.000153343 -0.000302994 2 6 -0.000027338 0.000074178 -0.000030687 3 6 -0.000459393 0.000291492 0.000342498 4 6 -0.000703991 0.000275422 0.000410454 5 6 -0.000698925 0.000080811 0.000360657 6 6 -0.000216965 -0.000125956 -0.000057710 7 1 -0.000065600 0.000058292 0.000093356 8 1 0.000047690 -0.000021327 -0.000054020 9 1 0.000016312 0.000009276 -0.000011542 10 6 -0.000763572 0.000553029 0.000822352 11 6 -0.001055155 0.000489093 0.000689877 12 1 -0.000086472 0.000004488 0.000052662 13 1 -0.000009044 -0.000024324 -0.000015819 14 1 -0.000075559 0.000043949 0.000031507 15 16 0.001654622 -0.000817837 -0.001591255 16 8 0.002195710 -0.000368003 -0.000486287 17 8 0.000315760 -0.000459502 -0.000413126 18 1 -0.000065909 0.000055263 0.000049934 19 1 -0.000128684 0.000034998 0.000110143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195710 RMS 0.000547278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005572861 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 3.45346 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545935 -1.183070 -0.239633 2 6 0 -1.477743 -1.392266 0.555096 3 6 0 -0.574128 -0.300516 0.950893 4 6 0 -0.876398 1.053808 0.423781 5 6 0 -2.049669 1.191756 -0.452473 6 6 0 -2.838648 0.144698 -0.763088 7 1 0 0.725168 -1.544670 2.106329 8 1 0 -3.219160 -1.991810 -0.522415 9 1 0 -1.241572 -2.383704 0.941756 10 6 0 0.493086 -0.556469 1.735857 11 6 0 -0.104724 2.124701 0.687157 12 1 0 -2.248529 2.190620 -0.842431 13 1 0 -3.706910 0.248239 -1.411169 14 1 0 0.776329 2.098894 1.314821 15 16 0 2.109121 -0.302254 -0.373904 16 8 0 1.966911 1.100182 -0.510285 17 8 0 1.808491 -1.429932 -1.168322 18 1 0 1.137040 0.208974 2.145527 19 1 0 -0.289520 3.104642 0.268840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347736 0.000000 3 C 2.466632 1.471426 0.000000 4 C 2.868988 2.522328 1.484389 0.000000 5 C 2.435442 2.831866 2.524585 1.470855 0.000000 6 C 1.456933 2.439658 2.874717 2.466894 1.347331 7 H 4.041585 2.698586 2.138018 3.485409 4.662104 8 H 1.089614 2.133780 3.468040 3.957222 3.392299 9 H 2.130390 1.090060 2.187518 3.495445 3.921836 10 C 3.678429 2.444774 1.349306 2.487976 3.782945 11 C 4.214238 3.777788 2.484266 1.345979 2.439662 12 H 3.440000 3.922279 3.496483 2.185950 1.090571 13 H 2.183805 3.395091 3.961666 3.468110 2.134426 14 H 4.921895 4.224479 2.777291 2.148875 3.454344 15 S 4.739558 3.862222 2.992476 3.374689 4.419702 16 O 5.064807 4.383261 3.248673 2.993165 4.018039 17 O 4.459195 3.710919 3.382827 3.989033 4.719224 18 H 4.603377 3.454060 2.148215 2.780663 4.227360 19 H 4.871799 4.660043 3.484437 2.138773 2.697693 6 7 8 9 10 6 C 0.000000 7 H 4.877326 0.000000 8 H 2.183432 4.761088 0.000000 9 H 3.442377 2.434805 2.491632 0.000000 10 C 4.223365 1.080581 4.576109 2.641671 0.000000 11 C 3.673958 4.020828 5.301739 4.656497 2.940378 12 H 2.130806 5.611636 4.305491 5.012158 4.659455 13 H 1.088398 5.935540 2.458780 4.305958 5.309548 14 H 4.604851 3.728896 6.006099 4.929988 2.703414 15 S 4.983136 3.100077 5.591711 4.158190 2.669698 16 O 4.906145 3.922223 6.037871 4.953811 3.156233 17 O 4.923370 3.451100 5.100017 3.829490 3.305674 18 H 4.926487 1.801789 5.562180 3.718715 1.080929 19 H 4.040321 5.101182 5.931500 5.610807 4.020987 11 12 13 14 15 11 C 0.000000 12 H 2.634366 0.000000 13 H 4.571633 2.494631 0.000000 14 H 1.082074 3.716439 5.563756 0.000000 15 S 3.452111 5.042128 5.933395 3.223916 0.000000 16 O 2.602917 4.366842 5.807723 2.397065 1.416210 17 O 4.442816 5.447386 5.770172 4.436662 1.411785 18 H 2.709028 4.931217 6.009616 2.095706 2.748422 19 H 1.081398 2.430653 4.760255 1.800455 4.215867 16 17 18 19 16 O 0.000000 17 O 2.619082 0.000000 18 H 2.921690 3.757453 0.000000 19 H 3.117110 5.198985 3.733888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437286 0.7540257 0.6509266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4394238103 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106973954635E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119570 -0.000139043 -0.000278378 2 6 -0.000013080 0.000072942 -0.000040665 3 6 -0.000422486 0.000274886 0.000301717 4 6 -0.000659470 0.000255471 0.000371166 5 6 -0.000671822 0.000074320 0.000347949 6 6 -0.000220257 -0.000112929 -0.000030173 7 1 -0.000055028 0.000053213 0.000077867 8 1 0.000045847 -0.000018485 -0.000049422 9 1 0.000017356 0.000009490 -0.000012649 10 6 -0.000669854 0.000515220 0.000699778 11 6 -0.000953261 0.000441705 0.000584169 12 1 -0.000083354 0.000002912 0.000051757 13 1 -0.000011385 -0.000022129 -0.000010868 14 1 -0.000069987 0.000041634 0.000028846 15 16 0.001522353 -0.000780185 -0.001362767 16 8 0.002012944 -0.000361176 -0.000409991 17 8 0.000286626 -0.000391360 -0.000405717 18 1 -0.000060701 0.000052422 0.000046063 19 1 -0.000114011 0.000031093 0.000091318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012944 RMS 0.000495420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005553795 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 3.71912 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544399 -1.184906 -0.243080 2 6 0 -1.477895 -1.391434 0.554441 3 6 0 -0.579160 -0.297044 0.954735 4 6 0 -0.884556 1.057320 0.428427 5 6 0 -2.058217 1.192864 -0.448009 6 6 0 -2.841718 0.143220 -0.763402 7 1 0 0.717670 -1.536954 2.117221 8 1 0 -3.213183 -1.995777 -0.530191 9 1 0 -1.238850 -2.382734 0.939718 10 6 0 0.484679 -0.549926 1.744448 11 6 0 -0.116852 2.130054 0.694320 12 1 0 -2.261254 2.192133 -0.834745 13 1 0 -3.709289 0.244807 -1.412751 14 1 0 0.766879 2.104281 1.318150 15 16 0 2.116318 -0.306092 -0.380094 16 8 0 1.985886 1.096860 -0.513973 17 8 0 1.811183 -1.433500 -1.172266 18 1 0 1.128680 0.216986 2.151067 19 1 0 -0.306582 3.111131 0.281093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466824 1.471614 0.000000 4 C 2.869421 2.522762 1.484778 0.000000 5 C 2.435603 2.832010 2.524901 1.471052 0.000000 6 C 1.457069 2.439649 2.874890 2.467087 1.347256 7 H 4.041788 2.698882 2.137878 3.485600 4.662388 8 H 1.089594 2.133748 3.468252 3.957632 3.392363 9 H 2.130320 1.090071 2.187582 3.495842 3.921996 10 C 3.678149 2.444575 1.348833 2.487961 3.782923 11 C 4.214340 3.777947 2.484421 1.345670 2.439701 12 H 3.440150 3.922428 3.496810 2.186024 1.090563 13 H 2.183845 3.395033 3.961855 3.468318 2.134380 14 H 4.921458 4.224013 2.776734 2.148248 3.454152 15 S 4.744826 3.869069 3.007899 3.393795 4.436014 16 O 5.079697 4.396691 3.267955 3.021443 4.045780 17 O 4.460525 3.715013 3.395498 4.004174 4.732293 18 H 4.603124 3.454050 2.147593 2.779706 4.226565 19 H 4.872219 4.660449 3.484788 2.138668 2.698067 6 7 8 9 10 6 C 0.000000 7 H 4.877521 0.000000 8 H 2.183502 4.761399 0.000000 9 H 3.442418 2.435123 2.491658 0.000000 10 C 4.223112 1.080495 4.575877 2.641463 0.000000 11 C 3.673875 4.020948 5.301809 4.656646 2.940561 12 H 2.130745 5.611968 4.305521 5.012328 4.659535 13 H 1.088418 5.935768 2.458709 4.305944 5.309319 14 H 4.604410 3.728207 6.005641 4.929448 2.702994 15 S 4.993088 3.115738 5.592955 4.160709 2.689866 16 O 4.927210 3.933005 6.049379 4.961825 3.172694 17 O 4.929777 3.468025 5.096339 3.829389 3.323783 18 H 4.925812 1.801771 5.562125 3.719019 1.080847 19 H 4.040592 5.101485 5.931865 5.611190 4.021298 11 12 13 14 15 11 C 0.000000 12 H 2.634455 0.000000 13 H 4.571598 2.494589 0.000000 14 H 1.082039 3.716485 5.563411 0.000000 15 S 3.475086 5.060728 5.942017 3.242671 0.000000 16 O 2.636090 4.397807 5.828276 2.420238 1.415348 17 O 4.460985 5.462955 5.774960 4.450690 1.411274 18 H 2.708005 4.930307 6.008953 2.094405 2.766914 19 H 1.081326 2.431130 4.760602 1.800431 4.240875 16 17 18 19 16 O 0.000000 17 O 2.620418 0.000000 18 H 2.934522 3.772858 0.000000 19 H 3.153542 5.220235 3.732674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377301 0.7496289 0.6476897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0496435406 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109343106529E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109853 -0.000124604 -0.000252193 2 6 0.000001362 0.000070568 -0.000051694 3 6 -0.000384496 0.000257378 0.000260922 4 6 -0.000613985 0.000236373 0.000331804 5 6 -0.000641688 0.000067589 0.000331847 6 6 -0.000223466 -0.000100860 -0.000003953 7 1 -0.000045982 0.000048508 0.000064608 8 1 0.000043366 -0.000015697 -0.000044550 9 1 0.000018422 0.000009653 -0.000014037 10 6 -0.000586984 0.000477942 0.000593080 11 6 -0.000862999 0.000400676 0.000492829 12 1 -0.000079664 0.000001248 0.000050133 13 1 -0.000013635 -0.000020105 -0.000006196 14 1 -0.000064756 0.000039422 0.000025788 15 16 0.001397681 -0.000740641 -0.001160182 16 8 0.001844503 -0.000353285 -0.000341710 17 8 0.000259898 -0.000331176 -0.000394505 18 1 -0.000055793 0.000049318 0.000042133 19 1 -0.000101636 0.000027694 0.000075875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844503 RMS 0.000448420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005664770 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 3.98478 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.542862 -1.186728 -0.246502 2 6 0 -1.477851 -1.390552 0.553562 3 6 0 -0.584196 -0.293448 0.958373 4 6 0 -0.892926 1.060886 0.432988 5 6 0 -2.067182 1.193999 -0.443319 6 6 0 -2.845159 0.141747 -0.763387 7 1 0 0.710752 -1.529165 2.127189 8 1 0 -3.207083 -1.999780 -0.537935 9 1 0 -1.235668 -2.381725 0.937231 10 6 0 0.476570 -0.543237 1.752483 11 6 0 -0.128971 2.135438 0.700986 12 1 0 -2.274652 2.193666 -0.826636 13 1 0 -3.712254 0.241376 -1.413708 14 1 0 0.757168 2.109965 1.321353 15 16 0 2.123605 -0.310130 -0.385896 16 8 0 2.005071 1.093331 -0.517347 17 8 0 1.813878 -1.436830 -1.176478 18 1 0 1.120157 0.225221 2.156646 19 1 0 -0.323428 3.117445 0.292363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347551 0.000000 3 C 2.466991 1.471777 0.000000 4 C 2.869803 2.523138 1.485114 0.000000 5 C 2.435748 2.832134 2.525170 1.471228 0.000000 6 C 1.457190 2.439636 2.875031 2.467255 1.347192 7 H 4.041988 2.699166 2.137760 3.485752 4.662623 8 H 1.089576 2.133722 3.468435 3.957991 3.392426 9 H 2.130257 1.090082 2.187639 3.496185 3.922134 10 C 3.677905 2.444405 1.348418 2.487930 3.782884 11 C 4.214426 3.778070 2.484545 1.345403 2.439754 12 H 3.440284 3.922557 3.497089 2.186095 1.090555 13 H 2.183880 3.394981 3.962013 3.468500 2.134340 14 H 4.921032 4.223557 2.776222 2.147689 3.453985 15 S 4.750134 3.875614 3.023165 3.413168 4.452909 16 O 5.094676 4.409905 3.287128 3.050012 4.074170 17 O 4.461904 3.718959 3.408177 4.019422 4.745672 18 H 4.602871 3.454019 2.147020 2.778819 4.225811 19 H 4.872594 4.660789 3.485077 2.138583 2.698435 6 7 8 9 10 6 C 0.000000 7 H 4.877692 0.000000 8 H 2.183565 4.761701 0.000000 9 H 3.442452 2.435448 2.491681 0.000000 10 C 4.222877 1.080417 4.575679 2.641294 0.000000 11 C 3.673808 4.021008 5.301861 4.656753 2.940685 12 H 2.130692 5.612235 4.305550 5.012476 4.659583 13 H 1.088438 5.935971 2.458649 4.305932 5.309108 14 H 4.603997 3.727572 6.005185 4.928917 2.702608 15 S 5.003530 3.130143 5.594128 4.162558 2.709193 16 O 4.948816 3.942882 6.060884 4.969326 3.188542 17 O 4.936514 3.484197 5.092612 3.828880 3.341514 18 H 4.925169 1.801763 5.562050 3.719281 1.080777 19 H 4.040856 5.101676 5.932188 5.611498 4.021510 11 12 13 14 15 11 C 0.000000 12 H 2.634571 0.000000 13 H 4.571577 2.494551 0.000000 14 H 1.082011 3.716557 5.563085 0.000000 15 S 3.498031 5.080149 5.951286 3.261703 0.000000 16 O 2.669169 4.429721 5.849538 2.443691 1.414578 17 O 4.478910 5.478956 5.780206 4.464924 1.410817 18 H 2.707065 4.929450 6.008318 2.093260 2.785324 19 H 1.081261 2.431625 4.760944 1.800424 4.265710 16 17 18 19 16 O 0.000000 17 O 2.621587 0.000000 18 H 2.947359 3.788585 0.000000 19 H 3.189762 5.240896 3.731548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5321197 0.7452357 0.6443925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6650396759 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111490056805E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098324 -0.000110486 -0.000225840 2 6 0.000015203 0.000067482 -0.000062769 3 6 -0.000346926 0.000239611 0.000221575 4 6 -0.000568886 0.000218254 0.000293616 5 6 -0.000609710 0.000060954 0.000313738 6 6 -0.000226283 -0.000090026 0.000020218 7 1 -0.000038304 0.000044252 0.000053348 8 1 0.000040445 -0.000013063 -0.000039682 9 1 0.000019397 0.000009841 -0.000015542 10 6 -0.000514170 0.000442176 0.000500698 11 6 -0.000782732 0.000364549 0.000414418 12 1 -0.000075596 -0.000000397 0.000048035 13 1 -0.000015704 -0.000018282 -0.000001895 14 1 -0.000059855 0.000037243 0.000022578 15 16 0.001281232 -0.000699737 -0.000983515 16 8 0.001690084 -0.000344317 -0.000280581 17 8 0.000235820 -0.000278819 -0.000379894 18 1 -0.000051244 0.000046093 0.000038234 19 1 -0.000091096 0.000024672 0.000063260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690084 RMS 0.000406112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005884718 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 4.25044 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.541357 -1.188524 -0.249855 2 6 0 -1.477591 -1.389626 0.552421 3 6 0 -0.589192 -0.289746 0.961755 4 6 0 -0.901468 1.064499 0.437419 5 6 0 -2.076536 1.195149 -0.438434 6 6 0 -2.848997 0.140288 -0.763010 7 1 0 0.704395 -1.521317 2.136264 8 1 0 -3.200936 -2.003789 -0.545557 9 1 0 -1.231987 -2.380689 0.934226 10 6 0 0.468758 -0.536421 1.759966 11 6 0 -0.141091 2.140861 0.707163 12 1 0 -2.288667 2.195193 -0.818174 13 1 0 -3.715855 0.237957 -1.413973 14 1 0 0.747241 2.115931 1.324368 15 16 0 2.130968 -0.314354 -0.391306 16 8 0 2.024453 1.089599 -0.520378 17 8 0 1.816575 -1.439924 -1.180931 18 1 0 1.111502 0.233657 2.162223 19 1 0 -0.340129 3.123624 0.302743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.467134 1.471919 0.000000 4 C 2.870138 2.523465 1.485404 0.000000 5 C 2.435881 2.832242 2.525398 1.471385 0.000000 6 C 1.457296 2.439621 2.875146 2.467401 1.347137 7 H 4.042180 2.699437 2.137663 3.485873 4.662814 8 H 1.089560 2.133698 3.468593 3.958305 3.392485 9 H 2.130201 1.090093 2.187690 3.496481 3.922254 10 C 3.677691 2.444258 1.348052 2.487889 3.782832 11 C 4.214494 3.778163 2.484645 1.345173 2.439818 12 H 3.440404 3.922666 3.497326 2.186162 1.090546 13 H 2.183911 3.394932 3.962144 3.468660 2.134306 14 H 4.920618 4.223117 2.775757 2.147192 3.453843 15 S 4.755502 3.881820 3.038198 3.432738 4.470336 16 O 5.109760 4.422869 3.306124 3.078802 4.103166 17 O 4.463370 3.722710 3.420779 4.034717 4.759330 18 H 4.602619 3.453971 2.146493 2.778002 4.225100 19 H 4.872924 4.661071 3.485316 2.138512 2.698790 6 7 8 9 10 6 C 0.000000 7 H 4.877839 0.000000 8 H 2.183623 4.761990 0.000000 9 H 3.442478 2.435773 2.491700 0.000000 10 C 4.222658 1.080345 4.575506 2.641156 0.000000 11 C 3.673753 4.021035 5.301894 4.656826 2.940773 12 H 2.130645 5.612448 4.305578 5.012602 4.659604 13 H 1.088456 5.936147 2.458600 4.305921 5.308911 14 H 4.603612 3.727007 6.004733 4.928402 2.702271 15 S 5.014470 3.143323 5.595282 4.163681 2.727678 16 O 4.970974 3.951858 6.072427 4.976262 3.203763 17 O 4.943611 3.499621 5.088915 3.827879 3.358840 18 H 4.924557 1.801761 5.561956 3.719506 1.080718 19 H 4.041107 5.101794 5.932469 5.611742 4.021657 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571565 2.494517 0.000000 14 H 1.081988 3.716653 5.562781 0.000000 15 S 3.520933 5.100316 5.961228 3.280934 0.000000 16 O 2.702145 4.462514 5.871537 2.467330 1.413892 17 O 4.496596 5.495333 5.785964 4.479297 1.410410 18 H 2.706218 4.928645 6.007710 2.092281 2.803594 19 H 1.081201 2.432126 4.761272 1.800427 4.290422 16 17 18 19 16 O 0.000000 17 O 2.622600 0.000000 18 H 2.960146 3.804560 0.000000 19 H 3.225839 5.261048 3.730524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5269099 0.7408534 0.6410389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2861448269 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113437442610E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085900 -0.000097016 -0.000200411 2 6 0.000027747 0.000064035 -0.000073058 3 6 -0.000310931 0.000222068 0.000184778 4 6 -0.000525178 0.000201152 0.000257554 5 6 -0.000576912 0.000054665 0.000294856 6 6 -0.000228309 -0.000080547 0.000041775 7 1 -0.000031815 0.000040444 0.000043829 8 1 0.000037274 -0.000010644 -0.000035019 9 1 0.000020182 0.000010110 -0.000017030 10 6 -0.000450406 0.000408357 0.000420985 11 6 -0.000710850 0.000332237 0.000347177 12 1 -0.000071324 -0.000001954 0.000045683 13 1 -0.000017504 -0.000016672 0.000001973 14 1 -0.000055249 0.000035065 0.000019344 15 16 0.001173292 -0.000657976 -0.000831348 16 8 0.001548752 -0.000334387 -0.000225939 17 8 0.000214399 -0.000233712 -0.000362517 18 1 -0.000047070 0.000042830 0.000034427 19 1 -0.000081997 0.000021943 0.000052941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548752 RMS 0.000368164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006205031 at pt 95 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 4.51610 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539915 -1.190283 -0.253109 2 6 0 -1.477102 -1.388664 0.550993 3 6 0 -0.594111 -0.285957 0.964842 4 6 0 -0.910146 1.068147 0.441682 5 6 0 -2.086255 1.196305 -0.433379 6 6 0 -2.853249 0.138847 -0.762246 7 1 0 0.698581 -1.513420 2.144477 8 1 0 -3.194807 -2.007777 -0.552986 9 1 0 -1.227782 -2.379634 0.930655 10 6 0 0.461240 -0.529496 1.766899 11 6 0 -0.153208 2.146322 0.712856 12 1 0 -2.303247 2.196698 -0.809409 13 1 0 -3.720131 0.234560 -1.413498 14 1 0 0.737147 2.122152 1.327137 15 16 0 2.138392 -0.318748 -0.396333 16 8 0 2.044013 1.085673 -0.523039 17 8 0 1.819278 -1.442788 -1.185595 18 1 0 1.102748 0.242275 2.167755 19 1 0 -0.356729 3.129693 0.312310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467257 1.472041 0.000000 4 C 2.870433 2.523749 1.485655 0.000000 5 C 2.436002 2.832335 2.525592 1.471526 0.000000 6 C 1.457390 2.439605 2.875238 2.467527 1.347090 7 H 4.042362 2.699694 2.137582 3.485972 4.662967 8 H 1.089544 2.133678 3.468729 3.958579 3.392541 9 H 2.130152 1.090103 2.187736 3.496738 3.922359 10 C 3.677500 2.444129 1.347729 2.487843 3.782769 11 C 4.214545 3.778230 2.484728 1.344973 2.439889 12 H 3.440511 3.922758 3.497526 2.186227 1.090537 13 H 2.183939 3.394888 3.962251 3.468800 2.134277 14 H 4.920217 4.222692 2.775337 2.146750 3.453724 15 S 4.760950 3.887666 3.052941 3.452439 4.488251 16 O 5.124962 4.435554 3.324885 3.107741 4.132722 17 O 4.464958 3.726229 3.433232 4.050010 4.773241 18 H 4.602368 3.453911 2.146010 2.777253 4.224430 19 H 4.873211 4.661304 3.485514 2.138452 2.699130 6 7 8 9 10 6 C 0.000000 7 H 4.877963 0.000000 8 H 2.183677 4.762265 0.000000 9 H 3.442500 2.436096 2.491718 0.000000 10 C 4.222451 1.080279 4.575354 2.641044 0.000000 11 C 3.673704 4.021043 5.301907 4.656868 2.940842 12 H 2.130605 5.612610 4.305605 5.012710 4.659602 13 H 1.088473 5.936298 2.458560 4.305910 5.308726 14 H 4.603256 3.726515 6.004285 4.927902 2.701990 15 S 5.025910 3.155316 5.596461 4.164046 2.745329 16 O 4.993684 3.959939 6.084042 4.982592 3.218347 17 O 4.951091 3.514303 5.085318 3.826325 3.375736 18 H 4.923974 1.801765 5.561847 3.719703 1.080670 19 H 4.041341 5.101863 5.932707 5.611930 4.021761 11 12 13 14 15 11 C 0.000000 12 H 2.634863 0.000000 13 H 4.571560 2.494487 0.000000 14 H 1.081969 3.716771 5.562501 0.000000 15 S 3.543769 5.121158 5.971856 3.300277 0.000000 16 O 2.734994 4.496116 5.894291 2.491052 1.413280 17 O 4.514037 5.512041 5.792278 4.493732 1.410048 18 H 2.705467 4.927888 6.007128 2.091469 2.821675 19 H 1.081146 2.432626 4.761584 1.800438 4.315037 16 17 18 19 16 O 0.000000 17 O 2.623472 0.000000 18 H 2.972823 3.820707 0.000000 19 H 3.261807 5.280749 3.729602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221109 0.7364882 0.6376334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9134604158 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115205871483E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073368 -0.000084420 -0.000176651 2 6 0.000038451 0.000060488 -0.000081985 3 6 -0.000277285 0.000205087 0.000151271 4 6 -0.000483526 0.000185077 0.000224239 5 6 -0.000544128 0.000048853 0.000276154 6 6 -0.000229199 -0.000072394 0.000060399 7 1 -0.000026349 0.000037048 0.000035793 8 1 0.000034025 -0.000008461 -0.000030704 9 1 0.000020698 0.000010493 -0.000018384 10 6 -0.000394653 0.000376585 0.000352358 11 6 -0.000645921 0.000302948 0.000289329 12 1 -0.000066987 -0.000003386 0.000043268 13 1 -0.000018959 -0.000015276 0.000005367 14 1 -0.000050889 0.000032873 0.000016125 15 16 0.001073878 -0.000615858 -0.000701425 16 8 0.001419243 -0.000323657 -0.000177246 17 8 0.000195504 -0.000195026 -0.000343104 18 1 -0.000043254 0.000039578 0.000030757 19 1 -0.000074018 0.000019447 0.000044439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419243 RMS 0.000334159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006617608 at pt 95 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 4.78176 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538561 -1.191997 -0.256241 2 6 0 -1.476382 -1.387669 0.549263 3 6 0 -0.598931 -0.282096 0.967604 4 6 0 -0.918931 1.071821 0.445753 5 6 0 -2.096319 1.197460 -0.428167 6 6 0 -2.857927 0.137430 -0.761077 7 1 0 0.693285 -1.505486 2.151861 8 1 0 -3.188752 -2.011723 -0.560176 9 1 0 -1.223047 -2.378561 0.926489 10 6 0 0.454014 -0.522479 1.773288 11 6 0 -0.165308 2.151813 0.718064 12 1 0 -2.318351 2.198167 -0.800374 13 1 0 -3.725101 0.231190 -1.412251 14 1 0 0.726946 2.128594 1.329594 15 16 0 2.145868 -0.323291 -0.400989 16 8 0 2.063727 1.081562 -0.525305 17 8 0 1.821990 -1.445432 -1.190439 18 1 0 1.093925 0.251049 2.173199 19 1 0 -0.373250 3.135666 0.321124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467363 1.472148 0.000000 4 C 2.870691 2.523996 1.485873 0.000000 5 C 2.436112 2.832416 2.525754 1.471654 0.000000 6 C 1.457474 2.439587 2.875309 2.467637 1.347049 7 H 4.042531 2.699936 2.137515 3.486052 4.663084 8 H 1.089530 2.133661 3.468847 3.958816 3.392594 9 H 2.130108 1.090112 2.187779 3.496960 3.922451 10 C 3.677328 2.444017 1.347443 2.487794 3.782696 11 C 4.214578 3.778272 2.484796 1.344799 2.439967 12 H 3.440608 3.922837 3.497693 2.186290 1.090528 13 H 2.183964 3.394846 3.962337 3.468924 2.134252 14 H 4.919830 4.222282 2.774961 2.146358 3.453629 15 S 4.766495 3.893144 3.067355 3.472218 4.506614 16 O 5.140284 4.447939 3.343365 3.136765 4.162793 17 O 4.466694 3.729498 3.445484 4.065259 4.787388 18 H 4.602120 3.453844 2.145568 2.776567 4.223796 19 H 4.873458 4.661492 3.485680 2.138400 2.699453 6 7 8 9 10 6 C 0.000000 7 H 4.878062 0.000000 8 H 2.183727 4.762524 0.000000 9 H 3.442517 2.436416 2.491734 0.000000 10 C 4.222255 1.080218 4.575221 2.640955 0.000000 11 C 3.673662 4.021044 5.301900 4.656881 2.940900 12 H 2.130569 5.612726 4.305632 5.012802 4.659577 13 H 1.088490 5.936420 2.458528 4.305900 5.308548 14 H 4.602928 3.726096 6.003844 4.927413 2.701766 15 S 5.037845 3.166169 5.597706 4.163642 2.762160 16 O 5.016936 3.967133 6.095750 4.988290 3.232283 17 O 4.958974 3.528250 5.081874 3.824181 3.392179 18 H 4.923415 1.801772 5.561726 3.719878 1.080630 19 H 4.041559 5.101900 5.932905 5.612069 4.021836 11 12 13 14 15 11 C 0.000000 12 H 2.635033 0.000000 13 H 4.571561 2.494462 0.000000 14 H 1.081954 3.716912 5.562246 0.000000 15 S 3.566505 5.142617 5.983174 3.319638 0.000000 16 O 2.767671 4.530461 5.917799 2.514738 1.412733 17 O 4.531215 5.529050 5.799179 4.508142 1.409727 18 H 2.704808 4.927173 6.006568 2.090817 2.839524 19 H 1.081096 2.433122 4.761878 1.800454 4.339560 16 17 18 19 16 O 0.000000 17 O 2.624222 0.000000 18 H 2.985329 3.836950 0.000000 19 H 3.297671 5.300034 3.728779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177299 0.7321452 0.6341807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5474408816 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116813729296E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061316 -0.000072795 -0.000155006 2 6 0.000047010 0.000057019 -0.000089212 3 6 -0.000246462 0.000188850 0.000121423 4 6 -0.000444313 0.000169981 0.000193984 5 6 -0.000511975 0.000043578 0.000258305 6 6 -0.000228716 -0.000065458 0.000076000 7 1 -0.000021752 0.000034012 0.000029018 8 1 0.000030829 -0.000006507 -0.000026808 9 1 0.000020897 0.000010997 -0.000019540 10 6 -0.000345916 0.000346796 0.000293377 11 6 -0.000586714 0.000276111 0.000239208 12 1 -0.000062690 -0.000004694 0.000040925 13 1 -0.000020020 -0.000014077 0.000008285 14 1 -0.000046736 0.000030666 0.000012936 15 16 0.000982809 -0.000573860 -0.000591112 16 8 0.001300197 -0.000312287 -0.000134029 17 8 0.000178915 -0.000161854 -0.000322387 18 1 -0.000039764 0.000036373 0.000027267 19 1 -0.000066915 0.000017148 0.000037368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300197 RMS 0.000303653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007136342 at pt 95 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 5.04742 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537315 -1.193661 -0.259238 2 6 0 -1.475436 -1.386641 0.547224 3 6 0 -0.603634 -0.278176 0.970027 4 6 0 -0.927796 1.075512 0.449612 5 6 0 -2.106711 1.198610 -0.422806 6 6 0 -2.863034 0.136038 -0.759495 7 1 0 0.688486 -1.497526 2.158448 8 1 0 -3.182809 -2.015613 -0.567101 9 1 0 -1.217792 -2.377468 0.921719 10 6 0 0.447073 -0.515388 1.779138 11 6 0 -0.177370 2.157323 0.722777 12 1 0 -2.333946 2.199593 -0.791079 13 1 0 -3.730776 0.227850 -1.410217 14 1 0 0.716705 2.135215 1.331660 15 16 0 2.153387 -0.327965 -0.405290 16 8 0 2.083566 1.077279 -0.527148 17 8 0 1.824718 -1.447863 -1.195434 18 1 0 1.085061 0.259956 2.178517 19 1 0 -0.389693 3.141549 0.329224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467454 1.472242 0.000000 4 C 2.870917 2.524210 1.486063 0.000000 5 C 2.436213 2.832488 2.525890 1.471770 0.000000 6 C 1.457549 2.439568 2.875363 2.467732 1.347013 7 H 4.042688 2.700166 2.137459 3.486117 4.663169 8 H 1.089517 2.133647 3.468947 3.959020 3.392644 9 H 2.130070 1.090122 2.187819 3.497150 3.922532 10 C 3.677173 2.443918 1.347188 2.487743 3.782612 11 C 4.214592 3.778290 2.484852 1.344646 2.440051 12 H 3.440696 3.922904 3.497830 2.186351 1.090518 13 H 2.183987 3.394807 3.962404 3.469033 2.134232 14 H 4.919453 4.221883 2.774623 2.146011 3.453557 15 S 4.772153 3.898261 3.081418 3.492033 4.525392 16 O 5.155723 4.460008 3.361522 3.165812 4.193331 17 O 4.468602 3.732508 3.457496 4.080432 4.801760 18 H 4.601876 3.453773 2.145163 2.775939 4.223193 19 H 4.873666 4.661638 3.485817 2.138354 2.699761 6 7 8 9 10 6 C 0.000000 7 H 4.878137 0.000000 8 H 2.183774 4.762768 0.000000 9 H 3.442530 2.436738 2.491750 0.000000 10 C 4.222064 1.080163 4.575102 2.640888 0.000000 11 C 3.673625 4.021042 5.301872 4.656865 2.940954 12 H 2.130538 5.612798 4.305659 5.012880 4.659529 13 H 1.088506 5.936512 2.458503 4.305891 5.308372 14 H 4.602627 3.725746 6.003406 4.926931 2.701599 15 S 5.050272 3.175935 5.599047 4.162484 2.778195 16 O 5.040711 3.973449 6.107559 4.993341 3.245559 17 O 4.967273 3.541470 5.078628 3.821435 3.408151 18 H 4.922878 1.801782 5.561596 3.720038 1.080598 19 H 4.041760 5.101916 5.933061 5.612161 4.021893 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571567 2.494441 0.000000 14 H 1.081941 3.717074 5.562016 0.000000 15 S 3.589097 5.164643 5.995180 3.338908 0.000000 16 O 2.800114 4.565486 5.942046 2.538248 1.412244 17 O 4.548104 5.546343 5.806691 4.522427 1.409440 18 H 2.704239 4.926490 6.006025 2.090323 2.857102 19 H 1.081049 2.433614 4.762156 1.800473 4.363977 16 17 18 19 16 O 0.000000 17 O 2.624871 0.000000 18 H 2.997608 3.853217 0.000000 19 H 3.333406 5.318919 3.728051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137721 0.7278282 0.6306860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1884846351 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118277189223E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050106 -0.000062164 -0.000135627 2 6 0.000053328 0.000053714 -0.000094664 3 6 -0.000218633 0.000173452 0.000095302 4 6 -0.000407695 0.000155809 0.000166837 5 6 -0.000480868 0.000038833 0.000241706 6 6 -0.000226761 -0.000059576 0.000088682 7 1 -0.000017898 0.000031283 0.000023306 8 1 0.000027779 -0.000004763 -0.000023356 9 1 0.000020769 0.000011615 -0.000020465 10 6 -0.000303329 0.000318866 0.000242807 11 6 -0.000532234 0.000251313 0.000195384 12 1 -0.000058496 -0.000005892 0.000038746 13 1 -0.000020684 -0.000013056 0.000010759 14 1 -0.000042766 0.000028449 0.000009783 15 16 0.000899712 -0.000532429 -0.000497720 16 8 0.001190332 -0.000300383 -0.000095832 17 8 0.000164401 -0.000133326 -0.000301025 18 1 -0.000036571 0.000033236 0.000023967 19 1 -0.000060492 0.000015020 0.000031410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190332 RMS 0.000276217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007778486 at pt 143 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 5.31309 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536192 -1.195272 -0.262096 2 6 0 -1.474278 -1.385583 0.544876 3 6 0 -0.608212 -0.274211 0.972101 4 6 0 -0.936721 1.079210 0.453248 5 6 0 -2.117419 1.199751 -0.417290 6 6 0 -2.868572 0.134672 -0.757496 7 1 0 0.684156 -1.489553 2.164269 8 1 0 -3.177010 -2.019433 -0.573754 9 1 0 -1.212041 -2.376353 0.916346 10 6 0 0.440408 -0.508242 1.784461 11 6 0 -0.189361 2.162834 0.726976 12 1 0 -2.350011 2.200974 -0.781518 13 1 0 -3.737156 0.224544 -1.407390 14 1 0 0.706504 2.141973 1.333247 15 16 0 2.160948 -0.332749 -0.409254 16 8 0 2.103496 1.072834 -0.528547 17 8 0 1.827469 -1.450085 -1.200553 18 1 0 1.076182 0.268968 2.183675 19 1 0 -0.406045 3.147340 0.336629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467530 1.472325 0.000000 4 C 2.871113 2.524394 1.486228 0.000000 5 C 2.436307 2.832551 2.526001 1.471875 0.000000 6 C 1.457618 2.439550 2.875399 2.467813 1.346983 7 H 4.042832 2.700386 2.137413 3.486170 4.663221 8 H 1.089505 2.133634 3.469034 3.959194 3.392692 9 H 2.130036 1.090131 2.187858 3.497310 3.922603 10 C 3.677030 2.443833 1.346960 2.487692 3.782516 11 C 4.214588 3.778284 2.484896 1.344513 2.440140 12 H 3.440777 3.922960 3.497941 2.186411 1.090508 13 H 2.184008 3.394770 3.962452 3.469130 2.134215 14 H 4.919085 4.221491 2.774319 2.145705 3.453507 15 S 4.777941 3.903036 3.095127 3.511849 4.544562 16 O 5.171267 4.471747 3.379325 3.194821 4.224289 17 O 4.470701 3.735267 3.469243 4.095502 4.816355 18 H 4.601634 3.453701 2.144793 2.775364 4.222614 19 H 4.873836 4.661746 3.485930 2.138312 2.700056 6 7 8 9 10 6 C 0.000000 7 H 4.878186 0.000000 8 H 2.183819 4.762998 0.000000 9 H 3.442541 2.437066 2.491765 0.000000 10 C 4.221875 1.080111 4.574996 2.640843 0.000000 11 C 3.673591 4.021042 5.301821 4.656818 2.941008 12 H 2.130513 5.612827 4.305685 5.012948 4.659457 13 H 1.088521 5.936571 2.458484 4.305882 5.308194 14 H 4.602351 3.725463 6.002969 4.926448 2.701488 15 S 5.063183 3.184672 5.600514 4.160599 2.793464 16 O 5.064980 3.978896 6.119470 4.997739 3.258169 17 O 4.975998 3.553977 5.075613 3.818096 3.423640 18 H 4.922358 1.801793 5.561460 3.720190 1.080572 19 H 4.041945 5.101920 5.933177 5.612209 4.021937 11 12 13 14 15 11 C 0.000000 12 H 2.635417 0.000000 13 H 4.571579 2.494426 0.000000 14 H 1.081931 3.717257 5.561811 0.000000 15 S 3.611496 5.187204 6.007867 3.357971 0.000000 16 O 2.832248 4.601133 5.967007 2.561429 1.411806 17 O 4.564664 5.563916 5.814827 4.536473 1.409185 18 H 2.703756 4.925832 6.005493 2.089984 2.874380 19 H 1.081007 2.434105 4.762420 1.800493 4.388259 16 17 18 19 16 O 0.000000 17 O 2.625435 0.000000 18 H 3.009605 3.869441 0.000000 19 H 3.368961 5.337399 3.727412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102415 0.7235399 0.6271543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8369332524 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119610364277E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039924 -0.000052484 -0.000118498 2 6 0.000057487 0.000050606 -0.000098438 3 6 -0.000193777 0.000158902 0.000072756 4 6 -0.000373658 0.000142479 0.000142645 5 6 -0.000451035 0.000034589 0.000226545 6 6 -0.000223412 -0.000054578 0.000098734 7 1 -0.000014683 0.000028816 0.000018503 8 1 0.000024926 -0.000003199 -0.000020334 9 1 0.000020330 0.000012324 -0.000021152 10 6 -0.000266128 0.000292650 0.000199549 11 6 -0.000481707 0.000228252 0.000156687 12 1 -0.000054444 -0.000007008 0.000036777 13 1 -0.000020960 -0.000012188 0.000012833 14 1 -0.000038959 0.000026241 0.000006652 15 16 0.000824099 -0.000491955 -0.000418703 16 8 0.001088521 -0.000288038 -0.000062196 17 8 0.000151734 -0.000108644 -0.000279572 18 1 -0.000033647 0.000030190 0.000020891 19 1 -0.000054612 0.000013047 0.000026323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088521 RMS 0.000251459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008560304 at pt 143 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 5.57875 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535204 -1.196826 -0.264816 2 6 0 -1.472925 -1.384493 0.542225 3 6 0 -0.612662 -0.270212 0.973828 4 6 0 -0.945686 1.082906 0.456653 5 6 0 -2.128438 1.200882 -0.411610 6 6 0 -2.874537 0.133334 -0.755079 7 1 0 0.680266 -1.481581 2.169359 8 1 0 -3.171377 -2.023174 -0.580137 9 1 0 -1.205823 -2.375211 0.910381 10 6 0 0.434009 -0.501059 1.789267 11 6 0 -0.201243 2.168327 0.730632 12 1 0 -2.366535 2.202308 -0.771669 13 1 0 -3.744235 0.221273 -1.403769 14 1 0 0.696429 2.148818 1.334254 15 16 0 2.168550 -0.337626 -0.412899 16 8 0 2.123482 1.068242 -0.529476 17 8 0 1.830254 -1.452104 -1.205773 18 1 0 1.067309 0.278058 2.188643 19 1 0 -0.422275 3.153030 0.343341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467594 1.472398 0.000000 4 C 2.871282 2.524552 1.486372 0.000000 5 C 2.436393 2.832607 2.526090 1.471972 0.000000 6 C 1.457680 2.439531 2.875421 2.467883 1.346956 7 H 4.042962 2.700596 2.137375 3.486212 4.663242 8 H 1.089493 2.133624 3.469107 3.959339 3.392737 9 H 2.130007 1.090139 2.187895 3.497443 3.922667 10 C 3.676897 2.443761 1.346756 2.487642 3.782406 11 C 4.214563 3.778254 2.484931 1.344395 2.440235 12 H 3.440852 3.923009 3.498026 2.186470 1.090498 13 H 2.184028 3.394736 3.962484 3.469216 2.134201 14 H 4.918720 4.221101 2.774046 2.145436 3.453477 15 S 4.783875 3.907497 3.108487 3.531642 4.564112 16 O 5.186901 4.483146 3.396744 3.223734 4.255621 17 O 4.473007 3.737788 3.480713 4.110447 4.831177 18 H 4.601396 3.453629 2.144453 2.774837 4.222052 19 H 4.873969 4.661817 3.486022 2.138274 2.700338 6 7 8 9 10 6 C 0.000000 7 H 4.878207 0.000000 8 H 2.183861 4.763214 0.000000 9 H 3.442551 2.437403 2.491782 0.000000 10 C 4.221685 1.080063 4.574901 2.640821 0.000000 11 C 3.673558 4.021047 5.301744 4.656740 2.941067 12 H 2.130491 5.612814 4.305712 5.013005 4.659360 13 H 1.088535 5.936595 2.458471 4.305874 5.308010 14 H 4.602096 3.725246 6.002528 4.925958 2.701434 15 S 5.076575 3.192440 5.602131 4.158030 2.808002 16 O 5.089710 3.983489 6.131473 5.001483 3.270107 17 O 4.985158 3.565789 5.072855 3.814184 3.438641 18 H 4.921848 1.801805 5.561319 3.720338 1.080552 19 H 4.042113 5.101917 5.933251 5.612212 4.021976 11 12 13 14 15 11 C 0.000000 12 H 2.635631 0.000000 13 H 4.571595 2.494415 0.000000 14 H 1.081923 3.717462 5.561628 0.000000 15 S 3.633646 5.210276 6.021231 3.376697 0.000000 16 O 2.863985 4.637350 5.992650 2.584108 1.411413 17 O 4.580847 5.581775 5.823601 4.550157 1.408955 18 H 2.703357 4.925188 6.004965 2.089803 2.891334 19 H 1.080967 2.434598 4.762669 1.800515 4.412364 16 17 18 19 16 O 0.000000 17 O 2.625929 0.000000 18 H 3.021269 3.885563 0.000000 19 H 3.404267 5.355455 3.726858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071413 0.7192818 0.6235906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4930810195 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120825554562E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030789 -0.000043679 -0.000103446 2 6 0.000059696 0.000047669 -0.000100755 3 6 -0.000171726 0.000145189 0.000053503 4 6 -0.000342089 0.000129937 0.000121123 5 6 -0.000422571 0.000030793 0.000212850 6 6 -0.000218836 -0.000050296 0.000106520 7 1 -0.000012012 0.000026572 0.000014471 8 1 0.000022292 -0.000001790 -0.000017712 9 1 0.000019617 0.000013098 -0.000021629 10 6 -0.000233676 0.000268021 0.000162658 11 6 -0.000434541 0.000206692 0.000122162 12 1 -0.000050541 -0.000008076 0.000035044 13 1 -0.000020890 -0.000011453 0.000014570 14 1 -0.000035330 0.000024054 0.000003554 15 16 0.000755378 -0.000452774 -0.000351795 16 8 0.000993863 -0.000275308 -0.000032662 17 8 0.000140718 -0.000087120 -0.000258437 18 1 -0.000030967 0.000027255 0.000018057 19 1 -0.000049173 0.000011216 0.000021923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993863 RMS 0.000229037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009507486 at pt 143 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 5.84441 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534364 -1.198321 -0.267400 2 6 0 -1.471394 -1.383373 0.539274 3 6 0 -0.616986 -0.266192 0.975207 4 6 0 -0.954674 1.086590 0.459820 5 6 0 -2.139763 1.202002 -0.405749 6 6 0 -2.880929 0.132026 -0.752238 7 1 0 0.676783 -1.473624 2.173751 8 1 0 -3.165929 -2.026828 -0.586263 9 1 0 -1.199174 -2.374036 0.903833 10 6 0 0.427860 -0.493858 1.793572 11 6 0 -0.212971 2.173779 0.733704 12 1 0 -2.383511 2.203598 -0.761499 13 1 0 -3.752012 0.218041 -1.399349 14 1 0 0.686575 2.155700 1.334565 15 16 0 2.176198 -0.342576 -0.416239 16 8 0 2.143484 1.063516 -0.529914 17 8 0 1.833085 -1.453918 -1.211075 18 1 0 1.058459 0.287195 2.193399 19 1 0 -0.438344 3.158607 0.349344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467646 1.472462 0.000000 4 C 2.871425 2.524684 1.486498 0.000000 5 C 2.436473 2.832658 2.526160 1.472061 0.000000 6 C 1.457737 2.439514 2.875428 2.467941 1.346934 7 H 4.043077 2.700800 2.137343 3.486245 4.663231 8 H 1.089482 2.133616 3.469170 3.959458 3.392779 9 H 2.129983 1.090147 2.187931 3.497550 3.922724 10 C 3.676771 2.443700 1.346572 2.487592 3.782280 11 C 4.214515 3.778196 2.484957 1.344291 2.440334 12 H 3.440921 3.923051 3.498088 2.186527 1.090488 13 H 2.184046 3.394703 3.962498 3.469292 2.134190 14 H 4.918353 4.220706 2.773801 2.145199 3.453465 15 S 4.789974 3.911675 3.121512 3.551388 4.584032 16 O 5.202603 4.494194 3.413753 3.252490 4.287283 17 O 4.475541 3.740091 3.491901 4.125248 4.846234 18 H 4.601159 3.453561 2.144141 2.774353 4.221500 19 H 4.874063 4.661851 3.486096 2.138237 2.700610 6 7 8 9 10 6 C 0.000000 7 H 4.878200 0.000000 8 H 2.183901 4.763417 0.000000 9 H 3.442560 2.437754 2.491800 0.000000 10 C 4.221489 1.080018 4.574815 2.640823 0.000000 11 C 3.673524 4.021063 5.301639 4.656626 2.941135 12 H 2.130474 5.612757 4.305739 5.013055 4.659234 13 H 1.088548 5.936581 2.458463 4.305868 5.307813 14 H 4.601857 3.725092 6.002075 4.925453 2.701439 15 S 5.090450 3.199307 5.603922 4.154823 2.821850 16 O 5.114863 3.987241 6.143555 5.004573 3.281366 17 O 4.994765 3.576935 5.070381 3.809731 3.453155 18 H 4.921344 1.801817 5.561176 3.720488 1.080537 19 H 4.042264 5.101914 5.933280 5.612170 4.022015 11 12 13 14 15 11 C 0.000000 12 H 2.635861 0.000000 13 H 4.571613 2.494410 0.000000 14 H 1.081917 3.717689 5.561463 0.000000 15 S 3.655481 5.233847 6.035270 3.394948 0.000000 16 O 2.895219 4.674088 6.018939 2.606095 1.411058 17 O 4.596596 5.599931 5.833028 4.563344 1.408748 18 H 2.703043 4.924548 6.004436 2.089785 2.907948 19 H 1.080931 2.435096 4.762904 1.800535 4.436240 16 17 18 19 16 O 0.000000 17 O 2.626366 0.000000 18 H 3.032554 3.901533 0.000000 19 H 3.439234 5.373051 3.726387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044759 0.7150546 0.6199996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1571948036 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121933542827E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.25D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022633 -0.000035641 -0.000090261 2 6 0.000060229 0.000044871 -0.000101872 3 6 -0.000152233 0.000132243 0.000037154 4 6 -0.000312815 0.000118138 0.000101946 5 6 -0.000395481 0.000027419 0.000200571 6 6 -0.000213282 -0.000046629 0.000112449 7 1 -0.000009813 0.000024517 0.000011104 8 1 0.000019873 -0.000000508 -0.000015440 9 1 0.000018672 0.000013922 -0.000021933 10 6 -0.000205430 0.000244877 0.000131318 11 6 -0.000390324 0.000186455 0.000091067 12 1 -0.000046783 -0.000009121 0.000033546 13 1 -0.000020523 -0.000010833 0.000016041 14 1 -0.000031898 0.000021904 0.000000490 15 16 0.000692948 -0.000415122 -0.000294998 16 8 0.000905661 -0.000262241 -0.000006777 17 8 0.000131178 -0.000068213 -0.000237950 18 1 -0.000028514 0.000024446 0.000015474 19 1 -0.000044097 0.000009517 0.000018070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905661 RMS 0.000208669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010645841 at pt 143 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.11007 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533683 -1.199754 -0.269853 2 6 0 -1.469708 -1.382224 0.536028 3 6 0 -0.621187 -0.262163 0.976244 4 6 0 -0.963668 1.090251 0.462740 5 6 0 -2.151393 1.203111 -0.399686 6 6 0 -2.887750 0.130750 -0.748967 7 1 0 0.673669 -1.465697 2.177482 8 1 0 -3.160684 -2.030385 -0.592145 9 1 0 -1.192127 -2.372827 0.896709 10 6 0 0.421945 -0.486659 1.797393 11 6 0 -0.224491 2.179166 0.736142 12 1 0 -2.400939 2.204846 -0.750964 13 1 0 -3.760489 0.214855 -1.394117 14 1 0 0.677044 2.162566 1.334054 15 16 0 2.183898 -0.347581 -0.419289 16 8 0 2.163458 1.058672 -0.529833 17 8 0 1.835976 -1.455524 -1.216444 18 1 0 1.049641 0.296352 2.197927 19 1 0 -0.454196 3.164052 0.354604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467687 1.472520 0.000000 4 C 2.871543 2.524793 1.486608 0.000000 5 C 2.436548 2.832705 2.526211 1.472143 0.000000 6 C 1.457791 2.439497 2.875420 2.467988 1.346914 7 H 4.043178 2.701001 2.137316 3.486271 4.663187 8 H 1.089472 2.133609 3.469222 3.959549 3.392817 9 H 2.129962 1.090154 2.187967 3.497632 3.922775 10 C 3.676649 2.443651 1.346406 2.487542 3.782136 11 C 4.214439 3.778110 2.484976 1.344198 2.440439 12 H 3.440987 3.923087 3.498128 2.186584 1.090478 13 H 2.184064 3.394672 3.962496 3.469357 2.134182 14 H 4.917975 4.220299 2.773579 2.144991 3.453471 15 S 4.796259 3.915604 3.134217 3.571066 4.604322 16 O 5.218354 4.504879 3.430324 3.281024 4.319230 17 O 4.478323 3.742202 3.502805 4.139884 4.861538 18 H 4.600922 3.453497 2.143855 2.773908 4.220951 19 H 4.874117 4.661846 3.486154 2.138202 2.700874 6 7 8 9 10 6 C 0.000000 7 H 4.878161 0.000000 8 H 2.183939 4.763609 0.000000 9 H 3.442569 2.438127 2.491820 0.000000 10 C 4.221282 1.079976 4.574736 2.640850 0.000000 11 C 3.673488 4.021091 5.301500 4.656473 2.941216 12 H 2.130461 5.612655 4.305766 5.013097 4.659077 13 H 1.088561 5.936525 2.458461 4.305863 5.307599 14 H 4.601631 3.725006 6.001603 4.924922 2.701509 15 S 5.104812 3.205339 5.605913 4.151026 2.835049 16 O 5.140405 3.990171 6.155700 5.007011 3.291944 17 O 5.004836 3.587450 5.068217 3.804769 3.467189 18 H 4.920839 1.801829 5.561029 3.720646 1.080525 19 H 4.042398 5.101915 5.933262 5.612081 4.022059 11 12 13 14 15 11 C 0.000000 12 H 2.636110 0.000000 13 H 4.571631 2.494411 0.000000 14 H 1.081914 3.717939 5.561312 0.000000 15 S 3.676929 5.257911 6.049988 3.412573 0.000000 16 O 2.925834 4.711299 6.045838 2.627182 1.410739 17 O 4.611842 5.618401 5.843128 4.575886 1.408561 18 H 2.702816 4.923902 6.003896 2.089943 2.924211 19 H 1.080896 2.435604 4.763125 1.800556 4.459823 16 17 18 19 16 O 0.000000 17 O 2.626758 0.000000 18 H 3.043419 3.917311 0.000000 19 H 3.473755 5.390136 3.726000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022515 0.7108583 0.6163861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8295409149 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122943898574E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015340 -0.000028279 -0.000078684 2 6 0.000059364 0.000042169 -0.000102079 3 6 -0.000135022 0.000120014 0.000023321 4 6 -0.000285661 0.000107071 0.000084770 5 6 -0.000369718 0.000024433 0.000189626 6 6 -0.000207030 -0.000043483 0.000116925 7 1 -0.000008021 0.000022624 0.000008304 8 1 0.000017648 0.000000664 -0.000013472 9 1 0.000017540 0.000014783 -0.000022106 10 6 -0.000180914 0.000223122 0.000104803 11 6 -0.000348754 0.000167389 0.000062820 12 1 -0.000043159 -0.000010169 0.000032273 13 1 -0.000019896 -0.000010316 0.000017311 14 1 -0.000028698 0.000019800 -0.000002544 15 16 0.000636220 -0.000379179 -0.000246619 16 8 0.000823419 -0.000248897 0.000015873 17 8 0.000122961 -0.000051468 -0.000218331 18 1 -0.000026280 0.000021775 0.000013148 19 1 -0.000039341 0.000007948 0.000014661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823419 RMS 0.000190130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012007245 at pt 191 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.37573 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533177 -1.201122 -0.272179 2 6 0 -1.467887 -1.381048 0.532487 3 6 0 -0.625270 -0.258139 0.976940 4 6 0 -0.972648 1.093876 0.465402 5 6 0 -2.163329 1.204210 -0.393397 6 6 0 -2.895006 0.129510 -0.745252 7 1 0 0.670884 -1.457819 2.180590 8 1 0 -3.155663 -2.033837 -0.597797 9 1 0 -1.184718 -2.371583 0.889007 10 6 0 0.416243 -0.479484 1.800748 11 6 0 -0.235742 2.184458 0.737885 12 1 0 -2.418819 2.206057 -0.740018 13 1 0 -3.769672 0.211721 -1.388052 14 1 0 0.667945 2.169360 1.332579 15 16 0 2.191656 -0.352623 -0.422059 16 8 0 2.183359 1.053726 -0.529206 17 8 0 1.838943 -1.456915 -1.221868 18 1 0 1.040859 0.305495 2.202220 19 1 0 -0.469768 3.169345 0.359073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467717 1.472572 0.000000 4 C 2.871637 2.524879 1.486703 0.000000 5 C 2.436617 2.832748 2.526245 1.472220 0.000000 6 C 1.457841 2.439482 2.875399 2.468025 1.346898 7 H 4.043263 2.701199 2.137293 3.486290 4.663107 8 H 1.089463 2.133604 3.469264 3.959613 3.392853 9 H 2.129947 1.090160 2.188004 3.497688 3.922822 10 C 3.676529 2.443614 1.346255 2.487494 3.781968 11 C 4.214332 3.777990 2.484987 1.344116 2.440549 12 H 3.441049 3.923119 3.498146 2.186640 1.090467 13 H 2.184082 3.394643 3.962476 3.469414 2.134177 14 H 4.917579 4.219872 2.773379 2.144809 3.453493 15 S 4.802756 3.919320 3.146617 3.590650 4.624981 16 O 5.234130 4.515187 3.446428 3.309266 4.351412 17 O 4.481381 3.744148 3.513427 4.154331 4.877103 18 H 4.600683 3.453439 2.143590 2.773498 4.220395 19 H 4.874127 4.661801 3.486199 2.138168 2.701132 6 7 8 9 10 6 C 0.000000 7 H 4.878087 0.000000 8 H 2.183976 4.763790 0.000000 9 H 3.442579 2.438527 2.491843 0.000000 10 C 4.221061 1.079936 4.574663 2.640906 0.000000 11 C 3.673445 4.021138 5.301321 4.656276 2.941318 12 H 2.130453 5.612504 4.305794 5.013134 4.658883 13 H 1.088573 5.936422 2.458463 4.305861 5.307362 14 H 4.601411 3.724991 6.001099 4.924355 2.701649 15 S 5.119672 3.210606 5.608136 4.146685 2.847640 16 O 5.166299 3.992297 6.167894 5.008794 3.301835 17 O 5.015394 3.597372 5.066398 3.799334 3.480755 18 H 4.920325 1.801839 5.560878 3.720815 1.080517 19 H 4.042513 5.101927 5.933189 5.611939 4.022113 11 12 13 14 15 11 C 0.000000 12 H 2.636378 0.000000 13 H 4.571647 2.494419 0.000000 14 H 1.081914 3.718214 5.561171 0.000000 15 S 3.697907 5.282464 6.065398 3.429409 0.000000 16 O 2.955694 4.748932 6.073316 2.647142 1.410450 17 O 4.626505 5.637205 5.853932 4.587626 1.408390 18 H 2.702682 4.923238 6.003337 2.090295 2.940117 19 H 1.080865 2.436129 4.763334 1.800576 4.483036 16 17 18 19 16 O 0.000000 17 O 2.627114 0.000000 18 H 3.053824 3.932862 0.000000 19 H 3.507701 5.406645 3.725698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004774 0.7066930 0.6127548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5104184614 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123865263093E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008777 -0.000021500 -0.000068466 2 6 0.000057368 0.000039525 -0.000101648 3 6 -0.000119831 0.000108454 0.000011643 4 6 -0.000260448 0.000096754 0.000069294 5 6 -0.000345215 0.000021824 0.000179918 6 6 -0.000200353 -0.000040810 0.000120308 7 1 -0.000006581 0.000020870 0.000005996 8 1 0.000015602 0.000001735 -0.000011772 9 1 0.000016260 0.000015678 -0.000022197 10 6 -0.000159711 0.000202692 0.000082457 11 6 -0.000309635 0.000149352 0.000036958 12 1 -0.000039653 -0.000011235 0.000031216 13 1 -0.000019052 -0.000009894 0.000018452 14 1 -0.000025784 0.000017750 -0.000005548 15 16 0.000584645 -0.000345101 -0.000205252 16 8 0.000746786 -0.000235327 0.000035677 17 8 0.000115941 -0.000036517 -0.000199721 18 1 -0.000024249 0.000019244 0.000011069 19 1 -0.000034867 0.000006505 0.000011615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746786 RMS 0.000173246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013626606 at pt 191 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.64138 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532863 -1.202422 -0.274379 2 6 0 -1.465952 -1.379850 0.528649 3 6 0 -0.629237 -0.254136 0.977294 4 6 0 -0.981589 1.097452 0.467791 5 6 0 -2.175569 1.205297 -0.386856 6 6 0 -2.902705 0.128311 -0.741073 7 1 0 0.668382 -1.450012 2.183113 8 1 0 -3.150893 -2.037171 -0.603231 9 1 0 -1.176981 -2.370306 0.880720 10 6 0 0.410733 -0.472358 1.803654 11 6 0 -0.246655 2.189624 0.738857 12 1 0 -2.437149 2.207233 -0.728609 13 1 0 -3.779577 0.208653 -1.381116 14 1 0 0.659395 2.176022 1.329986 15 16 0 2.199479 -0.357684 -0.424554 16 8 0 2.203136 1.048700 -0.527999 17 8 0 1.842005 -1.458080 -1.227337 18 1 0 1.032116 0.314590 2.206272 19 1 0 -0.484982 3.174458 0.362685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467736 1.472619 0.000000 4 C 2.871704 2.524943 1.486787 0.000000 5 C 2.436682 2.832789 2.526261 1.472291 0.000000 6 C 1.457888 2.439469 2.875362 2.468050 1.346883 7 H 4.043333 2.701399 2.137273 3.486303 4.662989 8 H 1.089454 2.133600 3.469296 3.959649 3.392885 9 H 2.129935 1.090165 2.188041 3.497718 3.922864 10 C 3.676408 2.443589 1.346116 2.487447 3.781774 11 C 4.214187 3.777833 2.484992 1.344041 2.440664 12 H 3.441110 3.923148 3.498141 2.186696 1.090456 13 H 2.184101 3.394615 3.962438 3.469461 2.134173 14 H 4.917152 4.219416 2.773199 2.144650 3.453531 15 S 4.809491 3.922857 3.158724 3.610110 4.646007 16 O 5.249911 4.525104 3.462027 3.337132 4.383777 17 O 4.484748 3.745955 3.523764 4.168559 4.892942 18 H 4.600438 3.453388 2.143345 2.773120 4.219824 19 H 4.874090 4.661713 3.486232 2.138135 2.701387 6 7 8 9 10 6 C 0.000000 7 H 4.877975 0.000000 8 H 2.184012 4.763962 0.000000 9 H 3.442590 2.438962 2.491870 0.000000 10 C 4.220819 1.079898 4.574594 2.640994 0.000000 11 C 3.673392 4.021209 5.301093 4.656028 2.941445 12 H 2.130449 5.612298 4.305823 5.013165 4.658647 13 H 1.088584 5.936265 2.458470 4.305861 5.307093 14 H 4.601191 3.725054 6.000551 4.923740 2.701872 15 S 5.135043 3.215177 5.610622 4.141844 2.859663 16 O 5.192507 3.993640 6.180120 5.009918 3.311032 17 O 5.026466 3.606747 5.064966 3.793459 3.493865 18 H 4.919793 1.801848 5.560723 3.721003 1.080511 19 H 4.042608 5.101953 5.933056 5.611740 4.022184 11 12 13 14 15 11 C 0.000000 12 H 2.636670 0.000000 13 H 4.571660 2.494435 0.000000 14 H 1.081917 3.718517 5.561033 0.000000 15 S 3.718316 5.307501 6.081518 3.445277 0.000000 16 O 2.984646 4.786929 6.101340 2.665727 1.410188 17 O 4.640492 5.656360 5.865478 4.598387 1.408233 18 H 2.702649 4.922542 6.002746 2.090868 2.955661 19 H 1.080835 2.436678 4.763528 1.800595 4.505786 16 17 18 19 16 O 0.000000 17 O 2.627439 0.000000 18 H 3.063730 3.948157 0.000000 19 H 3.540924 5.422495 3.725486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991664 0.7025589 0.6091110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2001959444 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124705596265E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002834 -0.000015227 -0.000059387 2 6 0.000054453 0.000036904 -0.000100821 3 6 -0.000106403 0.000097513 0.000001772 4 6 -0.000237029 0.000087254 0.000055243 5 6 -0.000321909 0.000019594 0.000171391 6 6 -0.000193489 -0.000038583 0.000122899 7 1 -0.000005442 0.000019233 0.000004109 8 1 0.000013700 0.000002717 -0.000010293 9 1 0.000014862 0.000016611 -0.000022241 10 6 -0.000141454 0.000183530 0.000063707 11 6 -0.000272859 0.000132207 0.000013128 12 1 -0.000036244 -0.000012329 0.000030362 13 1 -0.000018015 -0.000009566 0.000019526 14 1 -0.000023213 0.000015753 -0.000008541 15 16 0.000537737 -0.000313001 -0.000169726 16 8 0.000675529 -0.000221587 0.000052984 17 8 0.000110012 -0.000023068 -0.000182209 18 1 -0.000022418 0.000016862 0.000009225 19 1 -0.000030654 0.000005183 0.000008870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675529 RMS 0.000157886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015553703 at pt 191 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 6.90703 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532764 -1.203649 -0.276450 2 6 0 -1.463925 -1.378637 0.524508 3 6 0 -0.633092 -0.250175 0.977303 4 6 0 -0.990464 1.100959 0.469884 5 6 0 -2.188111 1.206373 -0.380036 6 6 0 -2.910861 0.127162 -0.736405 7 1 0 0.666117 -1.442302 2.185089 8 1 0 -3.146407 -2.040373 -0.608451 9 1 0 -1.168948 -2.369002 0.871833 10 6 0 0.405393 -0.465309 1.806129 11 6 0 -0.257151 2.194626 0.738973 12 1 0 -2.455923 2.208379 -0.716682 13 1 0 -3.790227 0.205665 -1.373263 14 1 0 0.651519 2.182487 1.326109 15 16 0 2.207372 -0.362740 -0.426776 16 8 0 2.222730 1.043618 -0.526179 17 8 0 1.845182 -1.459003 -1.232841 18 1 0 1.023407 0.323599 2.210083 19 1 0 -0.499746 3.179361 0.365358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467745 1.472661 0.000000 4 C 2.871746 2.524984 1.486860 0.000000 5 C 2.436744 2.832829 2.526259 1.472357 0.000000 6 C 1.457934 2.439458 2.875310 2.468064 1.346871 7 H 4.043386 2.701603 2.137255 3.486311 4.662827 8 H 1.089445 2.133598 3.469319 3.959655 3.392914 9 H 2.129929 1.090169 2.188080 3.497721 3.922904 10 C 3.676282 2.443577 1.345989 2.487401 3.781547 11 C 4.213997 3.777632 2.484992 1.343973 2.440785 12 H 3.441169 3.923174 3.498111 2.186753 1.090445 13 H 2.184119 3.394588 3.962379 3.469498 2.134172 14 H 4.916684 4.218918 2.773038 2.144512 3.453583 15 S 4.816494 3.926245 3.170543 3.629403 4.667395 16 O 5.265672 4.534610 3.477080 3.364528 4.416262 17 O 4.488463 3.747655 3.533814 4.182530 4.909068 18 H 4.600184 3.453345 2.143118 2.772771 4.219225 19 H 4.873998 4.661578 3.486255 2.138102 2.701642 6 7 8 9 10 6 C 0.000000 7 H 4.877818 0.000000 8 H 2.184047 4.764125 0.000000 9 H 3.442604 2.439442 2.491903 0.000000 10 C 4.220550 1.079862 4.574528 2.641118 0.000000 11 C 3.673326 4.021308 5.300809 4.655720 2.941606 12 H 2.130451 5.612029 4.305854 5.013192 4.658359 13 H 1.088594 5.936048 2.458481 4.305865 5.306785 14 H 4.600965 3.725205 5.999943 4.923060 2.702188 15 S 5.150940 3.219123 5.613413 4.136545 2.871152 16 O 5.218989 3.994223 6.192367 5.010378 3.319524 17 O 5.038086 3.615621 5.063972 3.787179 3.506531 18 H 4.919232 1.801856 5.560562 3.721214 1.080507 19 H 4.042682 5.102001 5.932853 5.611477 4.022277 11 12 13 14 15 11 C 0.000000 12 H 2.636991 0.000000 13 H 4.571666 2.494459 0.000000 14 H 1.081924 3.718853 5.560895 0.000000 15 S 3.738043 5.333012 6.098370 3.459980 0.000000 16 O 3.012515 4.825221 6.129876 2.682667 1.409950 17 O 4.653693 5.675880 5.877812 4.607983 1.408089 18 H 2.702728 4.921798 6.002113 2.091692 2.970834 19 H 1.080806 2.437262 4.763710 1.800615 4.527962 16 17 18 19 16 O 0.000000 17 O 2.627741 0.000000 18 H 3.073099 3.963169 0.000000 19 H 3.573250 5.437586 3.725370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983353 0.6984572 0.6054609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8993473951 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125472379058E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002584 -0.000009398 -0.000051250 2 6 0.000050790 0.000034299 -0.000099792 3 6 -0.000094543 0.000087176 -0.000006581 4 6 -0.000215269 0.000078663 0.000042411 5 6 -0.000299711 0.000017744 0.000163977 6 6 -0.000186666 -0.000036786 0.000124970 7 1 -0.000004557 0.000017693 0.000002582 8 1 0.000011926 0.000003606 -0.000009010 9 1 0.000013373 0.000017582 -0.000022282 10 6 -0.000125800 0.000165594 0.000048037 11 6 -0.000238370 0.000115798 -0.000008969 12 1 -0.000032922 -0.000013456 0.000029707 13 1 -0.000016796 -0.000009325 0.000020587 14 1 -0.000021055 0.000013802 -0.000011543 15 16 0.000495105 -0.000282956 -0.000139069 16 8 0.000609475 -0.000207742 0.000068111 17 8 0.000105065 -0.000010907 -0.000165861 18 1 -0.000020770 0.000014631 0.000007596 19 1 -0.000026690 0.000003980 0.000006379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609475 RMS 0.000143957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017849419 at pt 287 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.17268 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532907 -1.204798 -0.278388 2 6 0 -1.461829 -1.377415 0.520056 3 6 0 -0.636836 -0.246278 0.976961 4 6 0 -0.999237 1.104378 0.471655 5 6 0 -2.200947 1.207436 -0.372911 6 6 0 -2.919487 0.126070 -0.731214 7 1 0 0.664037 -1.434722 2.186554 8 1 0 -3.142247 -2.043429 -0.613459 9 1 0 -1.160656 -2.367679 0.862327 10 6 0 0.400200 -0.458372 1.808190 11 6 0 -0.267140 2.199422 0.738134 12 1 0 -2.475127 2.209496 -0.704186 13 1 0 -3.801647 0.202778 -1.364433 14 1 0 0.644453 2.188682 1.320771 15 16 0 2.215336 -0.367769 -0.428722 16 8 0 2.242077 1.038507 -0.523708 17 8 0 1.848496 -1.459664 -1.238370 18 1 0 1.014731 0.332475 2.213656 19 1 0 -0.513953 3.184015 0.366995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467741 1.472701 0.000000 4 C 2.871759 2.525002 1.486923 0.000000 5 C 2.436802 2.832868 2.526238 1.472420 0.000000 6 C 1.457980 2.439449 2.875239 2.468065 1.346861 7 H 4.043421 2.701815 2.137237 3.486314 4.662616 8 H 1.089436 2.133597 3.469333 3.959628 3.392938 9 H 2.129928 1.090172 2.188120 3.497694 3.922940 10 C 3.676149 2.443580 1.345872 2.487356 3.781281 11 C 4.213754 3.777381 2.484987 1.343911 2.440914 12 H 3.441227 3.923197 3.498056 2.186811 1.090433 13 H 2.184139 3.394563 3.962298 3.469525 2.134173 14 H 4.916160 4.218366 2.772893 2.144394 3.453650 15 S 4.823798 3.929518 3.182073 3.648475 4.689130 16 O 5.281389 4.543682 3.491535 3.391342 4.448790 17 O 4.492573 3.749277 3.543567 4.196198 4.925487 18 H 4.599916 3.453311 2.142906 2.772448 4.218586 19 H 4.873845 4.661389 3.486269 2.138070 2.701902 6 7 8 9 10 6 C 0.000000 7 H 4.877611 0.000000 8 H 2.184082 4.764283 0.000000 9 H 3.442621 2.439978 2.491943 0.000000 10 C 4.220245 1.079827 4.574464 2.641284 0.000000 11 C 3.673243 4.021444 5.300455 4.655342 2.941808 12 H 2.130458 5.611689 4.305886 5.013215 4.658011 13 H 1.088603 5.935759 2.458498 4.305872 5.306428 14 H 4.600726 3.725455 5.999258 4.922297 2.702616 15 S 5.167377 3.222512 5.616552 4.130831 2.882135 16 O 5.245698 3.994069 6.204621 5.010169 3.327298 17 O 5.050289 3.624040 5.063477 3.780531 3.518760 18 H 4.918632 1.801862 5.560393 3.721456 1.080505 19 H 4.042732 5.102076 5.932570 5.611139 4.022401 11 12 13 14 15 11 C 0.000000 12 H 2.637346 0.000000 13 H 4.571664 2.494494 0.000000 14 H 1.081935 3.719229 5.560750 0.000000 15 S 3.756955 5.358976 6.115976 3.473304 0.000000 16 O 3.039102 4.863723 6.158884 2.697667 1.409735 17 O 4.665983 5.695771 5.890986 4.616205 1.407954 18 H 2.702934 4.920988 6.001420 2.092809 2.985624 19 H 1.080779 2.437892 4.763880 1.800634 4.549435 16 17 18 19 16 O 0.000000 17 O 2.628023 0.000000 18 H 3.081886 3.977865 0.000000 19 H 3.604477 5.451799 3.725361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980050 0.6943905 0.6018119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6084915389 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126172770375E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007549 -0.000003958 -0.000043872 2 6 0.000046508 0.000031678 -0.000098765 3 6 -0.000084048 0.000077442 -0.000013660 4 6 -0.000195054 0.000071115 0.000030621 5 6 -0.000278564 0.000016307 0.000157666 6 6 -0.000180049 -0.000035412 0.000126710 7 1 -0.000003886 0.000016234 0.000001363 8 1 0.000010255 0.000004401 -0.000007891 9 1 0.000011803 0.000018596 -0.000022336 10 6 -0.000112446 0.000148852 0.000034979 11 6 -0.000206167 0.000099956 -0.000029568 12 1 -0.000029666 -0.000014618 0.000029236 13 1 -0.000015394 -0.000009178 0.000021687 14 1 -0.000019387 0.000011884 -0.000014587 15 16 0.000456395 -0.000255033 -0.000112517 16 8 0.000548489 -0.000193886 0.000081354 17 8 0.000101027 0.000000175 -0.000150684 18 1 -0.000019298 0.000012553 0.000006165 19 1 -0.000022968 0.000002894 0.000004098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548489 RMS 0.000131393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020594471 at pt 287 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.43831 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533321 -1.205861 -0.280183 2 6 0 -1.459691 -1.376197 0.515288 3 6 0 -0.640466 -0.242473 0.976259 4 6 0 -1.007865 1.107685 0.473074 5 6 0 -2.214059 1.208486 -0.365455 6 6 0 -2.928596 0.125047 -0.725467 7 1 0 0.662091 -1.427312 2.187544 8 1 0 -3.138462 -2.046317 -0.618248 9 1 0 -1.152147 -2.366348 0.852181 10 6 0 0.395135 -0.451589 1.809851 11 6 0 -0.276523 2.203963 0.736233 12 1 0 -2.494732 2.210590 -0.691069 13 1 0 -3.813861 0.200015 -1.354560 14 1 0 0.638335 2.194526 1.313787 15 16 0 2.223368 -0.372743 -0.430386 16 8 0 2.261097 1.033403 -0.520548 17 8 0 1.851968 -1.460042 -1.243913 18 1 0 1.006087 0.341168 2.216991 19 1 0 -0.527480 3.188378 0.367484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467724 1.472737 0.000000 4 C 2.871742 2.524995 1.486978 0.000000 5 C 2.436856 2.832907 2.526197 1.472479 0.000000 6 C 1.458025 2.439444 2.875148 2.468052 1.346852 7 H 4.043436 2.702039 2.137220 3.486312 4.662346 8 H 1.089427 2.133597 3.469336 3.959565 3.392958 9 H 2.129934 1.090174 2.188163 3.497634 3.922975 10 C 3.676006 2.443599 1.345762 2.487311 3.780965 11 C 4.213448 3.777069 2.484978 1.343853 2.441053 12 H 3.441286 3.923219 3.497971 2.186870 1.090419 13 H 2.184160 3.394538 3.962189 3.469542 2.134176 14 H 4.915564 4.217746 2.772764 2.144294 3.453734 15 S 4.831432 3.932702 3.193301 3.667257 4.711185 16 O 5.297030 4.552296 3.505334 3.417444 4.481265 17 O 4.497126 3.750854 3.553008 4.209502 4.942197 18 H 4.599629 3.453288 2.142706 2.772148 4.217892 19 H 4.873624 4.661138 3.486275 2.138038 2.702170 6 7 8 9 10 6 C 0.000000 7 H 4.877344 0.000000 8 H 2.184116 4.764435 0.000000 9 H 3.442643 2.440583 2.491993 0.000000 10 C 4.219897 1.079793 4.574400 2.641499 0.000000 11 C 3.673139 4.021624 5.300019 4.654880 2.942063 12 H 2.130471 5.611263 4.305920 5.013234 4.657588 13 H 1.088611 5.935389 2.458521 4.305885 5.306009 14 H 4.600466 3.725819 5.998475 4.921431 2.703174 15 S 5.184362 3.225409 5.620086 4.124748 2.892632 16 O 5.272572 3.993207 6.216870 5.009285 3.334333 17 O 5.063110 3.632049 5.063553 3.773554 3.530555 18 H 4.917977 1.801866 5.560212 3.721737 1.080504 19 H 4.042758 5.102185 5.932194 5.610715 4.022561 11 12 13 14 15 11 C 0.000000 12 H 2.637743 0.000000 13 H 4.571651 2.494541 0.000000 14 H 1.081952 3.719652 5.560593 0.000000 15 S 3.774900 5.385354 6.134353 3.485017 0.000000 16 O 3.064185 4.902322 6.188314 2.710415 1.409539 17 O 4.677220 5.716028 5.905053 4.622835 1.407829 18 H 2.703283 4.920091 6.000650 2.094268 3.000008 19 H 1.080753 2.438583 4.764038 1.800654 4.570049 16 17 18 19 16 O 0.000000 17 O 2.628291 0.000000 18 H 3.090043 3.992209 0.000000 19 H 3.634375 5.464996 3.725468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981991 0.6903635 0.5981736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3284200780 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126813719460E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012087 0.000001110 -0.000037107 2 6 0.000041667 0.000029048 -0.000097858 3 6 -0.000074750 0.000068316 -0.000019686 4 6 -0.000176271 0.000064785 0.000019731 5 6 -0.000258390 0.000015292 0.000152435 6 6 -0.000173785 -0.000034427 0.000128287 7 1 -0.000003389 0.000014839 0.000000404 8 1 0.000008673 0.000005092 -0.000006918 9 1 0.000010173 0.000019643 -0.000022425 10 6 -0.000101113 0.000133273 0.000024121 11 6 -0.000176291 0.000084484 -0.000048869 12 1 -0.000026460 -0.000015801 0.000028942 13 1 -0.000013802 -0.000009120 0.000022869 14 1 -0.000018290 0.000009974 -0.000017707 15 16 0.000421348 -0.000229248 -0.000089434 16 8 0.000492432 -0.000180125 0.000092998 17 8 0.000097812 0.000010313 -0.000136692 18 1 -0.000017986 0.000010633 0.000004909 19 1 -0.000019492 0.000001920 0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492432 RMS 0.000120147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023881260 at pt 287 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.70393 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534040 -1.206831 -0.281823 2 6 0 -1.457540 -1.374995 0.510196 3 6 0 -0.643980 -0.238791 0.975188 4 6 0 -1.016300 1.110851 0.474104 5 6 0 -2.227420 1.209522 -0.357648 6 6 0 -2.938194 0.124107 -0.719127 7 1 0 0.660226 -1.420121 2.188095 8 1 0 -3.135113 -2.049014 -0.622806 9 1 0 -1.143471 -2.365024 0.841379 10 6 0 0.390179 -0.445005 1.811124 11 6 0 -0.285190 2.208196 0.733161 12 1 0 -2.514689 2.211663 -0.677293 13 1 0 -3.826888 0.197404 -1.343578 14 1 0 0.633306 2.199932 1.304973 15 16 0 2.231461 -0.377629 -0.431759 16 8 0 2.279702 1.028346 -0.516662 17 8 0 1.855620 -1.460111 -1.249456 18 1 0 0.997478 0.349615 2.220090 19 1 0 -0.540191 3.192402 0.366709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467692 1.472771 0.000000 4 C 2.871692 2.524961 1.487025 0.000000 5 C 2.436909 2.832948 2.526133 1.472536 0.000000 6 C 1.458071 2.439442 2.875033 2.468024 1.346844 7 H 4.043430 2.702279 2.137203 3.486305 4.662009 8 H 1.089417 2.133599 3.469328 3.959461 3.392974 9 H 2.129947 1.090174 2.188210 3.497538 3.923007 10 C 3.675848 2.443636 1.345659 2.487266 3.780590 11 C 4.213066 3.776688 2.484965 1.343799 2.441204 12 H 3.441347 3.923240 3.497852 2.186932 1.090405 13 H 2.184183 3.394514 3.962050 3.469547 2.134182 14 H 4.914879 4.217038 2.772650 2.144211 3.453835 15 S 4.839427 3.935828 3.204206 3.685663 4.733515 16 O 5.312558 4.560423 3.518404 3.442681 4.513564 17 O 4.502175 3.752419 3.562115 4.222373 4.959181 18 H 4.599316 3.453278 2.142518 2.771867 4.217125 19 H 4.873323 4.660818 3.486274 2.138005 2.702452 6 7 8 9 10 6 C 0.000000 7 H 4.877008 0.000000 8 H 2.184150 4.764584 0.000000 9 H 3.442670 2.441272 2.492054 0.000000 10 C 4.219493 1.079761 4.574335 2.641772 0.000000 11 C 3.673009 4.021856 5.299485 4.654320 2.942380 12 H 2.130492 5.610739 4.305957 5.013249 4.657076 13 H 1.088618 5.934921 2.458549 4.305903 5.305514 14 H 4.600178 3.726314 5.997571 4.920435 2.703885 15 S 5.201889 3.227880 5.624068 4.118348 2.902652 16 O 5.299535 3.991667 6.229095 5.007729 3.340606 17 O 5.076578 3.639688 5.064278 3.766299 3.541908 18 H 4.917251 1.801868 5.560016 3.722065 1.080503 19 H 4.042757 5.102334 5.931711 5.610190 4.022767 11 12 13 14 15 11 C 0.000000 12 H 2.638192 0.000000 13 H 4.571625 2.494602 0.000000 14 H 1.081976 3.720133 5.560420 0.000000 15 S 3.791709 5.412084 6.153508 3.494876 0.000000 16 O 3.087518 4.940873 6.218094 2.720586 1.409362 17 O 4.687250 5.736628 5.920060 4.627643 1.407712 18 H 2.703796 4.919082 5.999783 2.096124 3.013951 19 H 1.080729 2.439350 4.764185 1.800675 4.589632 16 17 18 19 16 O 0.000000 17 O 2.628545 0.000000 18 H 3.097513 4.006154 0.000000 19 H 3.662687 5.477022 3.725706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989431 0.6863835 0.5945580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0601185540 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127402036265E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016255 0.000005828 -0.000030811 2 6 0.000036362 0.000026426 -0.000097178 3 6 -0.000066553 0.000059814 -0.000024844 4 6 -0.000158779 0.000059838 0.000009661 5 6 -0.000239121 0.000014708 0.000148279 6 6 -0.000167954 -0.000033796 0.000129795 7 1 -0.000003036 0.000013496 -0.000000335 8 1 0.000007167 0.000005671 -0.000006068 9 1 0.000008491 0.000020705 -0.000022558 10 6 -0.000091518 0.000118833 0.000015088 11 6 -0.000148824 0.000069166 -0.000067049 12 1 -0.000023312 -0.000016979 0.000028813 13 1 -0.000012010 -0.000009139 0.000024159 14 1 -0.000017835 0.000008053 -0.000020933 15 16 0.000389764 -0.000205636 -0.000069266 16 8 0.000441151 -0.000166509 0.000103305 17 8 0.000095339 0.000019594 -0.000123911 18 1 -0.000016811 0.000008880 0.000003802 19 1 -0.000016266 0.000001046 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441151 RMS 0.000110187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027804208 at pt 287 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 7.96954 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535098 -1.207699 -0.283292 2 6 0 -1.455408 -1.373823 0.504782 3 6 0 -0.647369 -0.235270 0.973740 4 6 0 -1.024482 1.113848 0.474711 5 6 0 -2.240986 1.210541 -0.349480 6 6 0 -2.948277 0.123263 -0.712164 7 1 0 0.658392 -1.413204 2.188241 8 1 0 -3.132263 -2.051496 -0.627111 9 1 0 -1.134689 -2.363723 0.829916 10 6 0 0.385319 -0.438677 1.812020 11 6 0 -0.293029 2.212060 0.728809 12 1 0 -2.534925 2.212719 -0.662829 13 1 0 -3.840730 0.194978 -1.331427 14 1 0 0.629504 2.204806 1.294157 15 16 0 2.239598 -0.382391 -0.432829 16 8 0 2.297784 1.023381 -0.512017 17 8 0 1.859470 -1.459846 -1.254982 18 1 0 0.988915 0.357750 2.222948 19 1 0 -0.551942 3.196033 0.364550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467644 1.472804 0.000000 4 C 2.871604 2.524898 1.487065 0.000000 5 C 2.436959 2.832991 2.526043 1.472590 0.000000 6 C 1.458119 2.439444 2.874890 2.467978 1.346838 7 H 4.043400 2.702542 2.137184 3.486294 4.661594 8 H 1.089408 2.133603 3.469307 3.959312 3.392984 9 H 2.129969 1.090171 2.188260 3.497401 3.923039 10 C 3.675672 2.443695 1.345561 2.487221 3.780143 11 C 4.212597 3.776224 2.484948 1.343748 2.441369 12 H 3.441411 3.923259 3.497696 2.186997 1.090389 13 H 2.184208 3.394490 3.961876 3.469540 2.134191 14 H 4.914086 4.216225 2.772551 2.144143 3.453956 15 S 4.847805 3.938924 3.214757 3.703590 4.756050 16 O 5.327924 4.568032 3.530665 3.466882 4.545534 17 O 4.507770 3.754009 3.570859 4.234728 4.976409 18 H 4.598971 3.453281 2.142340 2.771603 4.216266 19 H 4.872931 4.660418 3.486266 2.137972 2.702755 6 7 8 9 10 6 C 0.000000 7 H 4.876591 0.000000 8 H 2.184184 4.764733 0.000000 9 H 3.442704 2.442063 2.492130 0.000000 10 C 4.219022 1.079729 4.574267 2.642112 0.000000 11 C 3.672848 4.022149 5.298836 4.653644 2.942772 12 H 2.130521 5.610098 4.305998 5.013260 4.656459 13 H 1.088624 5.934341 2.458583 4.305927 5.304928 14 H 4.599854 3.726958 5.996520 4.919284 2.704775 15 S 5.219939 3.229984 5.628547 4.111693 2.912193 16 O 5.326483 3.989479 6.241275 5.005510 3.346084 17 O 5.090709 3.646992 5.065735 3.758827 3.552803 18 H 4.916437 1.801868 5.559802 3.722452 1.080502 19 H 4.042728 5.102531 5.931104 5.609549 4.023026 11 12 13 14 15 11 C 0.000000 12 H 2.638704 0.000000 13 H 4.571583 2.494680 0.000000 14 H 1.082006 3.720681 5.560224 0.000000 15 S 3.807201 5.439078 6.173429 3.502638 0.000000 16 O 3.108845 4.979191 6.248123 2.727854 1.409202 17 O 4.695910 5.757525 5.936040 4.630399 1.407601 18 H 2.704495 4.917934 5.998795 2.098439 3.027403 19 H 1.080705 2.440212 4.764325 1.800698 4.607996 16 17 18 19 16 O 0.000000 17 O 2.628789 0.000000 18 H 3.104228 4.019641 0.000000 19 H 3.689136 5.487714 3.726088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002614 0.6824610 0.5909799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8047628766 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127944420256E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020052 0.000010182 -0.000024877 2 6 0.000030623 0.000023817 -0.000096794 3 6 -0.000059316 0.000051969 -0.000029288 4 6 -0.000142455 0.000056470 0.000000346 5 6 -0.000220695 0.000014550 0.000145153 6 6 -0.000162642 -0.000033432 0.000131335 7 1 -0.000002793 0.000012193 -0.000000896 8 1 0.000005728 0.000006122 -0.000005320 9 1 0.000006777 0.000021746 -0.000022730 10 6 -0.000083417 0.000105506 0.000007535 11 6 -0.000123866 0.000053784 -0.000084252 12 1 -0.000020216 -0.000018114 0.000028825 13 1 -0.000010017 -0.000009223 0.000025577 14 1 -0.000018082 0.000006086 -0.000024285 15 16 0.000361471 -0.000184171 -0.000051591 16 8 0.000394455 -0.000153155 0.000112536 17 8 0.000093543 0.000028111 -0.000112328 18 1 -0.000015753 0.000007301 0.000002827 19 1 -0.000013293 0.000000260 -0.000001771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394455 RMS 0.000101489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032456555 at pt 287 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 8.23513 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536529 -1.208456 -0.284570 2 6 0 -1.453333 -1.372699 0.499056 3 6 0 -0.650626 -0.231946 0.971908 4 6 0 -1.032350 1.116643 0.474859 5 6 0 -2.254696 1.211544 -0.340949 6 6 0 -2.958828 0.122532 -0.704557 7 1 0 0.656542 -1.406624 2.188013 8 1 0 -3.129982 -2.053733 -0.631136 9 1 0 -1.125877 -2.362464 0.817803 10 6 0 0.380549 -0.432662 1.812545 11 6 0 -0.299933 2.215494 0.723084 12 1 0 -2.555340 2.213762 -0.647675 13 1 0 -3.855370 0.192769 -1.318065 14 1 0 0.627046 2.209048 1.281196 15 16 0 2.247755 -0.386991 -0.433586 16 8 0 2.315224 1.018558 -0.506589 17 8 0 1.863532 -1.459225 -1.260468 18 1 0 0.980423 0.365499 2.225553 19 1 0 -0.562587 3.199216 0.360900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467577 1.472835 0.000000 4 C 2.871476 2.524804 1.487099 0.000000 5 C 2.437008 2.833037 2.525925 1.472643 0.000000 6 C 1.458169 2.439450 2.874715 2.467914 1.346834 7 H 4.043345 2.702832 2.137163 3.486277 4.661089 8 H 1.089397 2.133610 3.469274 3.959112 3.392988 9 H 2.130000 1.090166 2.188314 3.497219 3.923069 10 C 3.675472 2.443777 1.345467 2.487174 3.779612 11 C 4.212026 3.775665 2.484928 1.343698 2.441552 12 H 3.441479 3.923278 3.497495 2.187065 1.090371 13 H 2.184236 3.394466 3.961659 3.469519 2.134202 14 H 4.913163 4.215286 2.772465 2.144090 3.454099 15 S 4.856582 3.942017 3.224914 3.720924 4.778698 16 O 5.343069 4.575090 3.542031 3.489858 4.576991 17 O 4.513956 3.755663 3.579205 4.246479 4.993828 18 H 4.598587 3.453301 2.142169 2.771353 4.215295 19 H 4.872438 4.659928 3.486253 2.137938 2.703084 6 7 8 9 10 6 C 0.000000 7 H 4.876083 0.000000 8 H 2.184219 4.764883 0.000000 9 H 3.442745 2.442974 2.492223 0.000000 10 C 4.218470 1.079699 4.574197 2.642530 0.000000 11 C 3.672652 4.022512 5.298055 4.652833 2.943249 12 H 2.130559 5.609323 4.306043 5.013266 4.655716 13 H 1.088629 5.933632 2.458624 4.305958 5.304234 14 H 4.599485 3.727771 5.995296 4.917946 2.705869 15 S 5.238469 3.231778 5.633570 4.104858 2.921241 16 O 5.353287 3.986679 6.253379 5.002649 3.350730 17 O 5.105502 3.653986 5.068006 3.751215 3.563212 18 H 4.915514 1.801868 5.559566 3.722907 1.080502 19 H 4.042667 5.102782 5.930356 5.608774 4.023347 11 12 13 14 15 11 C 0.000000 12 H 2.639288 0.000000 13 H 4.571524 2.494777 0.000000 14 H 1.082045 3.721310 5.559999 0.000000 15 S 3.821195 5.466212 6.194075 3.508076 0.000000 16 O 3.127906 5.017052 6.278268 2.731920 1.409059 17 O 4.703043 5.778649 5.953003 4.630894 1.407497 18 H 2.705403 4.916618 5.997662 2.101276 3.040295 19 H 1.080682 2.441190 4.764459 1.800723 4.624945 16 17 18 19 16 O 0.000000 17 O 2.629024 0.000000 18 H 3.110109 4.032597 0.000000 19 H 3.713436 5.496905 3.726629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021746 0.6786094 0.5874569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5636786606 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128447444733E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023503 0.000014128 -0.000019180 2 6 0.000024496 0.000021247 -0.000096738 3 6 -0.000052947 0.000044821 -0.000033172 4 6 -0.000127141 0.000054784 -0.000008282 5 6 -0.000203071 0.000014790 0.000143007 6 6 -0.000157885 -0.000033209 0.000132945 7 1 -0.000002639 0.000010927 -0.000001314 8 1 0.000004356 0.000006433 -0.000004657 9 1 0.000005052 0.000022709 -0.000022923 10 6 -0.000076552 0.000093250 0.000001152 11 6 -0.000101513 0.000038161 -0.000100580 12 1 -0.000017195 -0.000019152 0.000028942 13 1 -0.000007826 -0.000009341 0.000027119 14 1 -0.000019051 0.000004053 -0.000027752 15 16 0.000336329 -0.000164805 -0.000036024 16 8 0.000352116 -0.000140177 0.000120924 17 8 0.000092353 0.000035932 -0.000101944 18 1 -0.000014788 0.000005907 0.000001965 19 1 -0.000010593 -0.000000459 -0.000003490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352116 RMS 0.000094029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037882375 at pt 382 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 8.50071 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538362 -1.209092 -0.285636 2 6 0 -1.451356 -1.371637 0.493037 3 6 0 -0.653739 -0.228861 0.969693 4 6 0 -1.039835 1.119204 0.474518 5 6 0 -2.268468 1.212528 -0.332069 6 6 0 -2.969811 0.121929 -0.696298 7 1 0 0.654640 -1.400443 2.187439 8 1 0 -3.128339 -2.055698 -0.634846 9 1 0 -1.117122 -2.361265 0.805075 10 6 0 0.375872 -0.427022 1.812705 11 6 0 -0.305806 2.218440 0.715916 12 1 0 -2.575801 2.214797 -0.631852 13 1 0 -3.870760 0.190812 -1.303477 14 1 0 0.626022 2.212566 1.265996 15 16 0 2.255904 -0.391387 -0.434021 16 8 0 2.331895 1.013930 -0.500369 17 8 0 1.867813 -1.458226 -1.265891 18 1 0 0.972037 0.372788 2.227887 19 1 0 -0.571994 3.201902 0.355676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467490 1.472865 0.000000 4 C 2.871303 2.524675 1.487128 0.000000 5 C 2.437056 2.833087 2.525774 1.472695 0.000000 6 C 1.458221 2.439460 2.874503 2.467828 1.346830 7 H 4.043262 2.703155 2.137140 3.486254 4.660483 8 H 1.089387 2.133619 3.469225 3.958856 3.392986 9 H 2.130041 1.090158 2.188372 3.496986 3.923098 10 C 3.675245 2.443887 1.345376 2.487125 3.778983 11 C 4.211340 3.774999 2.484903 1.343649 2.441756 12 H 3.441552 3.923297 3.497246 2.187137 1.090351 13 H 2.184266 3.394440 3.961395 3.469483 2.134216 14 H 4.912090 4.214200 2.772390 2.144052 3.454267 15 S 4.865762 3.945136 3.234632 3.737542 4.801341 16 O 5.357922 4.581569 3.552410 3.511417 4.607721 17 O 4.520768 3.757421 3.587116 4.257533 5.011364 18 H 4.598155 3.453340 2.142003 2.771113 4.214191 19 H 4.871832 4.659335 3.486234 2.137902 2.703447 6 7 8 9 10 6 C 0.000000 7 H 4.875469 0.000000 8 H 2.184255 4.765037 0.000000 9 H 3.442795 2.444023 2.492336 0.000000 10 C 4.217824 1.079669 4.574121 2.643037 0.000000 11 C 3.672415 4.022953 5.297123 4.651869 2.943824 12 H 2.130608 5.608396 4.306092 5.013267 4.654830 13 H 1.088632 5.932776 2.458671 4.305997 5.303413 14 H 4.599063 3.728768 5.993872 4.916394 2.707192 15 S 5.257412 3.233309 5.639178 4.097936 2.929772 16 O 5.379790 3.983302 6.265369 4.999184 3.354501 17 O 5.120932 3.660685 5.071166 3.743557 3.573097 18 H 4.914463 1.801867 5.559304 3.723442 1.080501 19 H 4.042575 5.103093 5.929451 5.607847 4.023738 11 12 13 14 15 11 C 0.000000 12 H 2.639957 0.000000 13 H 4.571446 2.494897 0.000000 14 H 1.082093 3.722030 5.559742 0.000000 15 S 3.833524 5.493333 6.215377 3.511003 0.000000 16 O 3.144464 5.054191 6.308362 2.732540 1.408933 17 O 4.708509 5.799898 5.970926 4.628954 1.407398 18 H 2.706542 4.915105 5.996359 2.104695 3.052544 19 H 1.080660 2.442301 4.764589 1.800752 4.640296 16 17 18 19 16 O 0.000000 17 O 2.629250 0.000000 18 H 3.115069 4.044936 0.000000 19 H 3.735318 5.504447 3.727343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046958 0.6748450 0.5840092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3382483253 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128917493357E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026634 0.000017626 -0.000013637 2 6 0.000018032 0.000018731 -0.000096986 3 6 -0.000047339 0.000038395 -0.000036623 4 6 -0.000112695 0.000054817 -0.000016245 5 6 -0.000186263 0.000015370 0.000141708 6 6 -0.000153674 -0.000032973 0.000134641 7 1 -0.000002544 0.000009695 -0.000001626 8 1 0.000003048 0.000006592 -0.000004049 9 1 0.000003351 0.000023520 -0.000023112 10 6 -0.000070691 0.000082022 -0.000004349 11 6 -0.000081847 0.000022193 -0.000116095 12 1 -0.000014283 -0.000020024 0.000029121 13 1 -0.000005478 -0.000009461 0.000028756 14 1 -0.000020699 0.000001947 -0.000031290 15 16 0.000314187 -0.000147421 -0.000022258 16 8 0.000313876 -0.000127704 0.000128689 17 8 0.000091713 0.000043097 -0.000092735 18 1 -0.000013885 0.000004710 0.000001202 19 1 -0.000008173 -0.000001133 -0.000005115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314187 RMS 0.000087776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044245728 at pt 50 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 8.76628 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540619 -1.209598 -0.286466 2 6 0 -1.449520 -1.370654 0.486759 3 6 0 -0.656696 -0.226049 0.967100 4 6 0 -1.046877 1.121506 0.473667 5 6 0 -2.282206 1.213494 -0.322874 6 6 0 -2.981170 0.121470 -0.687400 7 1 0 0.652660 -1.394722 2.186542 8 1 0 -3.127397 -2.057366 -0.638201 9 1 0 -1.108525 -2.360146 0.791797 10 6 0 0.371300 -0.421813 1.812499 11 6 0 -0.310578 2.220846 0.707277 12 1 0 -2.596154 2.215826 -0.615417 13 1 0 -3.886820 0.189138 -1.287686 14 1 0 0.626474 2.215275 1.248530 15 16 0 2.264007 -0.395542 -0.434129 16 8 0 2.347669 1.009547 -0.493364 17 8 0 1.872314 -1.456840 -1.271225 18 1 0 0.963807 0.379547 2.229918 19 1 0 -0.580057 3.204044 0.348835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467379 1.472895 0.000000 4 C 2.871081 2.524510 1.487151 0.000000 5 C 2.437104 2.833142 2.525589 1.472745 0.000000 6 C 1.458278 2.439474 2.874251 2.467719 1.346828 7 H 4.043151 2.703517 2.137113 3.486226 4.659764 8 H 1.089375 2.133631 3.469161 3.958540 3.392979 9 H 2.130095 1.090146 2.188436 3.496699 3.923126 10 C 3.674986 2.444027 1.345287 2.487072 3.778245 11 C 4.210528 3.774213 2.484874 1.343599 2.441984 12 H 3.441631 3.923315 3.496943 2.187213 1.090328 13 H 2.184298 3.394412 3.961078 3.469431 2.134233 14 H 4.910849 4.212948 2.772325 2.144026 3.454460 15 S 4.875338 3.948311 3.243867 3.753329 4.823840 16 O 5.372408 4.587444 3.561721 3.531377 4.637500 17 O 4.528229 3.759325 3.594557 4.267808 5.028925 18 H 4.597670 3.453398 2.141842 2.770879 4.212935 19 H 4.871103 4.658632 3.486210 2.137866 2.703848 6 7 8 9 10 6 C 0.000000 7 H 4.874741 0.000000 8 H 2.184291 4.765197 0.000000 9 H 3.442853 2.445226 2.492471 0.000000 10 C 4.217073 1.079641 4.574040 2.643643 0.000000 11 C 3.672133 4.023479 5.296024 4.650736 2.944507 12 H 2.130669 5.607301 4.306148 5.013263 4.653783 13 H 1.088634 5.931757 2.458725 4.306044 5.302451 14 H 4.598580 3.729964 5.992225 4.914601 2.708765 15 S 5.276678 3.234612 5.645400 4.091031 2.937749 16 O 5.405817 3.979379 6.277203 4.995172 3.357354 17 O 5.136947 3.667092 5.075279 3.735963 3.582413 18 H 4.913267 1.801867 5.559011 3.724066 1.080501 19 H 4.042449 5.103470 5.928374 5.606755 4.024206 11 12 13 14 15 11 C 0.000000 12 H 2.640720 0.000000 13 H 4.571347 2.495041 0.000000 14 H 1.082151 3.722852 5.559446 0.000000 15 S 3.844058 5.520260 6.237233 3.511299 0.000000 16 O 3.158332 5.090323 6.338207 2.729558 1.408823 17 O 4.712203 5.821148 5.989752 4.624469 1.407305 18 H 2.707929 4.913367 5.994862 2.108748 3.064054 19 H 1.080638 2.443564 4.764718 1.800786 4.653897 16 17 18 19 16 O 0.000000 17 O 2.629467 0.000000 18 H 3.119012 4.056563 0.000000 19 H 3.754557 5.510223 3.728241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078268 0.6711852 0.5806573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1297654423 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000065 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129360648930E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029494 0.000020608 -0.000008182 2 6 0.000011326 0.000016315 -0.000097466 3 6 -0.000042440 0.000032701 -0.000039758 4 6 -0.000099016 0.000056407 -0.000023573 5 6 -0.000170303 0.000016192 0.000141079 6 6 -0.000150006 -0.000032531 0.000136438 7 1 -0.000002497 0.000008504 -0.000001861 8 1 0.000001811 0.000006598 -0.000003479 9 1 0.000001708 0.000024100 -0.000023258 10 6 -0.000065580 0.000071752 -0.000009237 11 6 -0.000064882 0.000005940 -0.000130793 12 1 -0.000011523 -0.000020655 0.000029291 13 1 -0.000003032 -0.000009540 0.000030431 14 1 -0.000022917 -0.000000219 -0.000034796 15 16 0.000294898 -0.000131841 -0.000010024 16 8 0.000279434 -0.000115927 0.000135997 17 8 0.000091556 0.000049672 -0.000084657 18 1 -0.000013008 0.000003712 0.000000515 19 1 -0.000006037 -0.000001789 -0.000006666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294898 RMS 0.000082682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051043630 at pt 101 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 9.03183 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543314 -1.209966 -0.287037 2 6 0 -1.447870 -1.369762 0.480272 3 6 0 -0.659485 -0.223540 0.964142 4 6 0 -1.053421 1.123525 0.472298 5 6 0 -2.295805 1.214441 -0.313411 6 6 0 -2.992831 0.121166 -0.677896 7 1 0 0.650594 -1.389512 2.185338 8 1 0 -3.127209 -2.058716 -0.641158 9 1 0 -1.100193 -2.359119 0.778059 10 6 0 0.366853 -0.417083 1.811924 11 6 0 -0.314218 2.222672 0.697183 12 1 0 -2.616224 2.216856 -0.598461 13 1 0 -3.903440 0.187772 -1.270751 14 1 0 0.628386 2.217113 1.228849 15 16 0 2.272029 -0.399425 -0.433914 16 8 0 2.362434 1.005450 -0.485599 17 8 0 1.877027 -1.455064 -1.276445 18 1 0 0.955799 0.385718 2.231606 19 1 0 -0.586714 3.205613 0.340383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467245 1.472924 0.000000 4 C 2.870810 2.524308 1.487171 0.000000 5 C 2.437151 2.833201 2.525366 1.472794 0.000000 6 C 1.458338 2.439493 2.873954 2.467586 1.346828 7 H 4.043009 2.703922 2.137082 3.486191 4.658925 8 H 1.089363 2.133646 3.469081 3.958161 3.392964 9 H 2.130160 1.090131 2.188504 3.496353 3.923153 10 C 3.674694 2.444200 1.345200 2.487016 3.777389 11 C 4.209580 3.773301 2.484839 1.343547 2.442237 12 H 3.441717 3.923333 3.496582 2.187293 1.090302 13 H 2.184333 3.394381 3.960703 3.469361 2.134254 14 H 4.909426 4.211517 2.772267 2.144010 3.454680 15 S 4.885292 3.951574 3.252580 3.768185 4.846049 16 O 5.386451 4.592706 3.569896 3.549588 4.666102 17 O 4.536344 3.761419 3.601497 4.277237 5.046407 18 H 4.597126 3.453477 2.141683 2.770648 4.211511 19 H 4.870244 4.657811 3.486181 2.137828 2.704293 6 7 8 9 10 6 C 0.000000 7 H 4.873890 0.000000 8 H 2.184329 4.765366 0.000000 9 H 3.442920 2.446595 2.492632 0.000000 10 C 4.216206 1.079613 4.573952 2.644354 0.000000 11 C 3.671803 4.024095 5.294748 4.649420 2.945303 12 H 2.130742 5.606026 4.306210 5.013254 4.652563 13 H 1.088634 5.930566 2.458786 4.306097 5.301334 14 H 4.598030 3.731368 5.990337 4.912545 2.710602 15 S 5.296159 3.235707 5.652253 4.084258 2.945131 16 O 5.431187 3.974939 6.288838 4.990686 3.359250 17 O 5.153473 3.673197 5.080390 3.728558 3.591108 18 H 4.911911 1.801869 5.558686 3.724786 1.080500 19 H 4.042289 5.103916 5.927115 5.605485 4.024754 11 12 13 14 15 11 C 0.000000 12 H 2.641583 0.000000 13 H 4.571226 2.495212 0.000000 14 H 1.082221 3.723783 5.559108 0.000000 15 S 3.852719 5.546803 6.259515 3.508933 0.000000 16 O 3.169395 5.125161 6.367593 2.722936 1.408730 17 O 4.714075 5.842257 6.009388 4.617411 1.407217 18 H 2.709575 4.911385 5.993154 2.113464 3.074720 19 H 1.080617 2.444990 4.764850 1.800826 4.665645 16 17 18 19 16 O 0.000000 17 O 2.629674 0.000000 18 H 3.121841 4.067378 0.000000 19 H 3.770998 5.514169 3.729327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115563 0.6676467 0.5774207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9392622401 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129782542812E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032143 0.000023020 -0.000002751 2 6 0.000004453 0.000014025 -0.000098052 3 6 -0.000038174 0.000027732 -0.000042691 4 6 -0.000086064 0.000059228 -0.000030294 5 6 -0.000155273 0.000017125 0.000140857 6 6 -0.000146810 -0.000031696 0.000138284 7 1 -0.000002473 0.000007366 -0.000002058 8 1 0.000000654 0.000006459 -0.000002921 9 1 0.000000167 0.000024372 -0.000023322 10 6 -0.000060990 0.000062356 -0.000013749 11 6 -0.000050548 -0.000010375 -0.000144605 12 1 -0.000008978 -0.000020982 0.000029394 13 1 -0.000000582 -0.000009535 0.000032068 14 1 -0.000025511 -0.000002403 -0.000038134 15 16 0.000278285 -0.000117844 0.000000949 16 8 0.000248493 -0.000104977 0.000142943 17 8 0.000091816 0.000055651 -0.000077684 18 1 -0.000012130 0.000002915 -0.000000104 19 1 -0.000004192 -0.000002440 -0.000008131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278285 RMS 0.000078672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058062553 at pt 101 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 9.29738 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546453 -1.210194 -0.287328 2 6 0 -1.446447 -1.368969 0.473633 3 6 0 -0.662100 -0.221354 0.960839 4 6 0 -1.059433 1.125249 0.470418 5 6 0 -2.309159 1.215371 -0.303744 6 6 0 -3.004711 0.121027 -0.667840 7 1 0 0.648450 -1.384848 2.183833 8 1 0 -3.127814 -2.059735 -0.643671 9 1 0 -1.092232 -2.358199 0.763976 10 6 0 0.362561 -0.412865 1.810971 11 6 0 -0.316737 2.223898 0.685705 12 1 0 -2.635841 2.217891 -0.581101 13 1 0 -3.920491 0.186733 -1.252773 14 1 0 0.631682 2.218044 1.207090 15 16 0 2.279937 -0.403013 -0.433384 16 8 0 2.376104 1.001672 -0.477122 17 8 0 1.881941 -1.452906 -1.281529 18 1 0 0.948086 0.391261 2.232896 19 1 0 -0.591957 3.206593 0.330382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467085 1.472953 0.000000 4 C 2.870488 2.524067 1.487187 0.000000 5 C 2.437200 2.833267 2.525104 1.472842 0.000000 6 C 1.458403 2.439515 2.873611 2.467427 1.346828 7 H 4.042838 2.704372 2.137048 3.486150 4.657964 8 H 1.089349 2.133664 3.468983 3.957717 3.392944 9 H 2.130238 1.090111 2.188578 3.495949 3.923179 10 C 3.674364 2.444406 1.345114 2.486955 3.776409 11 C 4.208493 3.772256 2.484800 1.343494 2.442515 12 H 3.441810 3.923351 3.496161 2.187377 1.090272 13 H 2.184369 3.394345 3.960268 3.469273 2.134279 14 H 4.907814 4.209898 2.772214 2.144005 3.454927 15 S 4.895601 3.954958 3.260742 3.782042 4.867830 16 O 5.399994 4.597366 3.576900 3.565953 4.693337 17 O 4.545109 3.763749 3.607919 4.285778 5.063703 18 H 4.596519 3.453579 2.141524 2.770415 4.209910 19 H 4.869253 4.656870 3.486146 2.137787 2.704785 6 7 8 9 10 6 C 0.000000 7 H 4.872912 0.000000 8 H 2.184368 4.765545 0.000000 9 H 3.442997 2.448138 2.492818 0.000000 10 C 4.215218 1.079587 4.573857 2.645174 0.000000 11 C 3.671424 4.024801 5.293289 4.647917 2.946217 12 H 2.130827 5.604565 4.306279 5.013238 4.651161 13 H 1.088631 5.929194 2.458853 4.306158 5.300055 14 H 4.597411 3.732979 5.988198 4.910216 2.712707 15 S 5.315740 3.236599 5.659746 4.077738 2.951873 16 O 5.455738 3.970006 6.300244 4.985821 3.360155 17 O 5.170420 3.678976 5.086527 3.721471 3.599133 18 H 4.910387 1.801874 5.558325 3.725608 1.080499 19 H 4.042096 5.104431 5.925670 5.604033 4.025385 11 12 13 14 15 11 C 0.000000 12 H 2.642551 0.000000 13 H 4.571081 2.495411 0.000000 14 H 1.082301 3.724827 5.558726 0.000000 15 S 3.859500 5.572776 6.282079 3.503974 0.000000 16 O 3.177640 5.158449 6.396318 2.712773 1.408653 17 O 4.714137 5.863080 6.029715 4.607846 1.407134 18 H 2.711483 4.909144 5.991224 2.118850 3.084436 19 H 1.080597 2.446588 4.764984 1.800872 4.675508 16 17 18 19 16 O 0.000000 17 O 2.629872 0.000000 18 H 3.123465 4.077281 0.000000 19 H 3.784591 5.516282 3.730602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158599 0.6642428 0.5743148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7673178689 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000439 0.000133 -0.000153 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130188183949E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034665 0.000024837 0.000002672 2 6 -0.000002480 0.000011896 -0.000098580 3 6 -0.000034505 0.000023439 -0.000045509 4 6 -0.000073871 0.000062787 -0.000036445 5 6 -0.000141279 0.000018032 0.000140750 6 6 -0.000143993 -0.000030335 0.000140107 7 1 -0.000002452 0.000006290 -0.000002249 8 1 -0.000000420 0.000006197 -0.000002350 9 1 -0.000001239 0.000024289 -0.000023266 10 6 -0.000056693 0.000053746 -0.000018095 11 6 -0.000038698 -0.000026346 -0.000157363 12 1 -0.000006704 -0.000020962 0.000029373 13 1 0.000001769 -0.000009409 0.000033586 14 1 -0.000028247 -0.000004532 -0.000041133 15 16 0.000264108 -0.000105172 0.000010817 16 8 0.000220760 -0.000095073 0.000149545 17 8 0.000092452 0.000061101 -0.000071689 18 1 -0.000011221 0.000002315 -0.000000670 19 1 -0.000002624 -0.000003100 -0.000009501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264108 RMS 0.000075629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064771378 at pt 101 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 9.56294 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550032 -1.210279 -0.287319 2 6 0 -1.445291 -1.368280 0.466908 3 6 0 -0.664537 -0.219499 0.957215 4 6 0 -1.064898 1.126677 0.468047 5 6 0 -2.322172 1.216286 -0.293946 6 6 0 -3.016723 0.121057 -0.657298 7 1 0 0.646252 -1.380747 2.182020 8 1 0 -3.129236 -2.060421 -0.645694 9 1 0 -1.084743 -2.357390 0.749677 10 6 0 0.358461 -0.409176 1.809623 11 6 0 -0.318197 2.224526 0.672957 12 1 0 -2.654848 2.218934 -0.563475 13 1 0 -3.937833 0.186028 -1.233877 14 1 0 0.636223 2.218066 1.183463 15 16 0 2.287705 -0.406296 -0.432556 16 8 0 2.388638 0.998228 -0.467994 17 8 0 1.887042 -1.450386 -1.286462 18 1 0 0.940745 0.396157 2.233726 19 1 0 -0.595839 3.206991 0.318948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466901 1.472982 0.000000 4 C 2.870116 2.523790 1.487201 0.000000 5 C 2.437249 2.833337 2.524804 1.472889 0.000000 6 C 1.458472 2.439541 2.873222 2.467244 1.346830 7 H 4.042638 2.704869 2.137010 3.486103 4.656879 8 H 1.089335 2.133685 3.468869 3.957209 3.392917 9 H 2.130328 1.090087 2.188657 3.495487 3.923205 10 C 3.673999 2.444645 1.345029 2.486890 3.775304 11 C 4.207268 3.771081 2.484756 1.343437 2.442820 12 H 3.441911 3.923369 3.495682 2.187465 1.090240 13 H 2.184408 3.394305 3.959773 3.469167 2.134306 14 H 4.906014 4.208091 2.772163 2.144006 3.455199 15 S 4.906239 3.958498 3.268346 3.794870 4.889064 16 O 5.413003 4.601457 3.582730 3.580445 4.719065 17 O 4.554509 3.766362 3.613823 4.293426 5.080719 18 H 4.595849 3.453702 2.141365 2.770178 4.208131 19 H 4.868131 4.655810 3.486106 2.137744 2.705323 6 7 8 9 10 6 C 0.000000 7 H 4.871809 0.000000 8 H 2.184408 4.765735 0.000000 9 H 3.443083 2.449853 2.493031 0.000000 10 C 4.214109 1.079562 4.573754 2.646103 0.000000 11 C 3.670995 4.025596 5.291649 4.646227 2.947246 12 H 2.130926 5.602919 4.306354 5.013216 4.649579 13 H 1.088627 5.927644 2.458927 4.306226 5.298613 14 H 4.596723 3.734792 5.985812 4.907615 2.715074 15 S 5.335313 3.237272 5.667875 4.071590 2.957931 16 O 5.479342 3.964594 6.311406 4.980689 3.360051 17 O 5.187696 3.684396 5.093699 3.714837 3.606441 18 H 4.908691 1.801885 5.557930 3.726530 1.080500 19 H 4.041871 5.105014 5.924041 5.602400 4.026098 11 12 13 14 15 11 C 0.000000 12 H 2.643621 0.000000 13 H 4.570914 2.495636 0.000000 14 H 1.082393 3.725982 5.558300 0.000000 15 S 3.864467 5.598017 6.304783 3.496596 0.000000 16 O 3.183163 5.189989 6.424210 2.699310 1.408592 17 O 4.712470 5.883484 6.050602 4.595935 1.407057 18 H 2.713645 4.906642 5.989069 2.124885 3.093103 19 H 1.080576 2.448355 4.765124 1.800927 4.683527 16 17 18 19 16 O 0.000000 17 O 2.630057 0.000000 18 H 3.123807 4.086186 0.000000 19 H 3.795393 5.516629 3.732057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207018 0.6609813 0.5713492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6139241572 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_IRC_DA_ENDO.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130581785970E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037129 0.000026065 0.000008104 2 6 -0.000009387 0.000009970 -0.000098868 3 6 -0.000031401 0.000019743 -0.000048278 4 6 -0.000062564 0.000066482 -0.000042060 5 6 -0.000128415 0.000018772 0.000140446 6 6 -0.000141455 -0.000028362 0.000141839 7 1 -0.000002423 0.000005299 -0.000002454 8 1 -0.000001400 0.000005842 -0.000001751 9 1 -0.000002485 0.000023838 -0.000023067 10 6 -0.000052484 0.000045833 -0.000022449 11 6 -0.000029121 -0.000041440 -0.000168834 12 1 -0.000004730 -0.000020592 0.000029165 13 1 0.000003933 -0.000009144 0.000034893 14 1 -0.000030857 -0.000006523 -0.000043618 15 16 0.000252120 -0.000093584 0.000019735 16 8 0.000195989 -0.000086345 0.000155723 17 8 0.000093401 0.000066023 -0.000066567 18 1 -0.000010265 0.000001879 -0.000001201 19 1 -0.000001327 -0.000003755 -0.000010755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252120 RMS 0.000073402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 33 Maximum DWI gradient std dev = 0.070692661 at pt 101 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 9.82851 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001464 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.82851 2 -0.00761 -9.56294 3 -0.00757 -9.29738 4 -0.00753 -9.03183 5 -0.00748 -8.76628 6 -0.00744 -8.50071 7 -0.00739 -8.23513 8 -0.00733 -7.96954 9 -0.00727 -7.70393 10 -0.00721 -7.43831 11 -0.00714 -7.17268 12 -0.00706 -6.90703 13 -0.00698 -6.64138 14 -0.00689 -6.37573 15 -0.00679 -6.11007 16 -0.00667 -5.84441 17 -0.00655 -5.57875 18 -0.00642 -5.31309 19 -0.00627 -5.04742 20 -0.00611 -4.78176 21 -0.00594 -4.51610 22 -0.00574 -4.25044 23 -0.00553 -3.98478 24 -0.00529 -3.71912 25 -0.00503 -3.45346 26 -0.00474 -3.18780 27 -0.00442 -2.92214 28 -0.00407 -2.65648 29 -0.00369 -2.39081 30 -0.00327 -2.12515 31 -0.00282 -1.85949 32 -0.00235 -1.59383 33 -0.00185 -1.32818 34 -0.00135 -1.06252 35 -0.00087 -0.79687 36 -0.00044 -0.53123 37 -0.00013 -0.26563 38 0.00000 0.00000 39 -0.00017 0.26563 40 -0.00080 0.53120 41 -0.00206 0.79681 42 -0.00414 1.06245 43 -0.00719 1.32810 44 -0.01123 1.59376 45 -0.01617 1.85943 46 -0.02181 2.12510 47 -0.02788 2.39078 48 -0.03407 2.65645 49 -0.04010 2.92210 50 -0.04567 3.18771 51 -0.05050 3.45319 52 -0.05441 3.71830 53 -0.05739 3.98278 54 -0.05961 4.24703 55 -0.06130 4.51147 56 -0.06261 4.77595 57 -0.06369 5.04081 58 -0.06461 5.30604 59 -0.06541 5.57144 60 -0.06612 5.83691 61 -0.06676 6.10240 62 -0.06732 6.36791 63 -0.06783 6.63343 64 -0.06828 6.89898 65 -0.06869 7.16454 66 -0.06906 7.43014 67 -0.06940 7.69575 68 -0.06971 7.96139 69 -0.06999 8.22704 70 -0.07024 8.49270 71 -0.07046 8.75837 72 -0.07067 9.02404 73 -0.07085 9.28972 74 -0.07101 9.55541 75 -0.07115 9.82109 76 -0.07127 10.08678 77 -0.07138 10.35246 78 -0.07147 10.61814 79 -0.07155 10.88382 80 -0.07161 11.14948 81 -0.07167 11.41515 82 -0.07172 11.68082 83 -0.07176 11.94649 84 -0.07180 12.21216 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550032 -1.210279 -0.287319 2 6 0 -1.445291 -1.368280 0.466908 3 6 0 -0.664537 -0.219499 0.957215 4 6 0 -1.064898 1.126677 0.468047 5 6 0 -2.322172 1.216286 -0.293946 6 6 0 -3.016723 0.121057 -0.657298 7 1 0 0.646252 -1.380747 2.182020 8 1 0 -3.129236 -2.060421 -0.645694 9 1 0 -1.084743 -2.357390 0.749677 10 6 0 0.358461 -0.409176 1.809623 11 6 0 -0.318197 2.224526 0.672957 12 1 0 -2.654848 2.218934 -0.563475 13 1 0 -3.937833 0.186028 -1.233877 14 1 0 0.636223 2.218066 1.183463 15 16 0 2.287705 -0.406296 -0.432556 16 8 0 2.388638 0.998228 -0.467994 17 8 0 1.887042 -1.450386 -1.286462 18 1 0 0.940745 0.396157 2.233726 19 1 0 -0.595839 3.206991 0.318948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466901 1.472982 0.000000 4 C 2.870116 2.523790 1.487201 0.000000 5 C 2.437249 2.833337 2.524804 1.472889 0.000000 6 C 1.458472 2.439541 2.873222 2.467244 1.346830 7 H 4.042638 2.704869 2.137010 3.486103 4.656879 8 H 1.089335 2.133685 3.468869 3.957209 3.392917 9 H 2.130328 1.090087 2.188657 3.495487 3.923205 10 C 3.673999 2.444645 1.345029 2.486890 3.775304 11 C 4.207268 3.771081 2.484756 1.343437 2.442820 12 H 3.441911 3.923369 3.495682 2.187465 1.090240 13 H 2.184408 3.394305 3.959773 3.469167 2.134306 14 H 4.906014 4.208091 2.772163 2.144006 3.455199 15 S 4.906239 3.958498 3.268346 3.794870 4.889064 16 O 5.413003 4.601457 3.582730 3.580445 4.719065 17 O 4.554509 3.766362 3.613823 4.293426 5.080719 18 H 4.595849 3.453702 2.141365 2.770178 4.208131 19 H 4.868131 4.655810 3.486106 2.137744 2.705323 6 7 8 9 10 6 C 0.000000 7 H 4.871809 0.000000 8 H 2.184408 4.765735 0.000000 9 H 3.443083 2.449853 2.493031 0.000000 10 C 4.214109 1.079562 4.573754 2.646103 0.000000 11 C 3.670995 4.025596 5.291649 4.646227 2.947246 12 H 2.130926 5.602919 4.306354 5.013216 4.649579 13 H 1.088627 5.927644 2.458927 4.306226 5.298613 14 H 4.596723 3.734792 5.985812 4.907615 2.715074 15 S 5.335313 3.237272 5.667875 4.071590 2.957931 16 O 5.479342 3.964594 6.311406 4.980689 3.360051 17 O 5.187696 3.684396 5.093699 3.714837 3.606441 18 H 4.908691 1.801885 5.557930 3.726530 1.080500 19 H 4.041871 5.105014 5.924041 5.602400 4.026098 11 12 13 14 15 11 C 0.000000 12 H 2.643621 0.000000 13 H 4.570914 2.495636 0.000000 14 H 1.082393 3.725982 5.558300 0.000000 15 S 3.864467 5.598017 6.304783 3.496596 0.000000 16 O 3.183163 5.189989 6.424210 2.699310 1.408592 17 O 4.712470 5.883484 6.050602 4.595935 1.407057 18 H 2.713645 4.906642 5.989069 2.124885 3.093103 19 H 1.080576 2.448355 4.765124 1.800927 4.683527 16 17 18 19 16 O 0.000000 17 O 2.630057 0.000000 18 H 3.123807 4.086186 0.000000 19 H 3.795393 5.516629 3.732057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207018 0.6609813 0.5713492 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -- -0.54125 -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 0.22487 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99031 1 1 C 1S 0.00234 0.00302 0.32992 0.36984 0.18139 2 1PX 0.00159 0.00074 0.07402 0.00097 0.09883 3 1PY 0.00078 0.00146 0.08854 0.06952 -0.07098 4 1PZ 0.00071 0.00058 0.04562 -0.00209 0.07238 5 2 C 1S 0.00684 0.00339 0.34926 0.13145 0.37514 6 1PX 0.00340 -0.00023 -0.03239 -0.15698 0.02316 7 1PY 0.00279 0.00265 0.11107 -0.02194 0.01763 8 1PZ 0.00056 0.00041 -0.02676 -0.10598 0.02009 9 3 C 1S 0.01825 0.01251 0.40023 -0.30725 0.29361 10 1PX 0.00881 0.00233 -0.04884 -0.13803 0.05038 11 1PY 0.00034 0.00472 0.01945 -0.08332 -0.18907 12 1PZ -0.00164 0.00091 -0.04007 -0.09095 0.06345 13 4 C 1S 0.01041 0.01494 0.39358 -0.28284 -0.31951 14 1PX 0.00462 0.00379 -0.02570 -0.15568 0.04937 15 1PY -0.00272 0.00008 -0.06309 -0.05140 -0.18738 16 1PZ 0.00082 0.00117 -0.00884 -0.08678 0.06723 17 5 C 1S 0.00278 0.00644 0.34581 0.15449 -0.37248 18 1PX 0.00172 0.00241 0.04200 -0.12155 -0.04049 19 1PY -0.00092 -0.00100 -0.10520 -0.12275 -0.01893 20 1PZ 0.00075 0.00136 0.03143 -0.06575 -0.01726 21 6 C 1S 0.00170 0.00387 0.32764 0.37681 -0.15845 22 1PX 0.00118 0.00171 0.10531 0.04475 -0.02927 23 1PY -0.00002 0.00055 0.00389 -0.03975 -0.14290 24 1PZ 0.00061 0.00102 0.06580 0.03079 -0.00679 25 7 H 1S 0.00824 0.00230 0.06491 -0.11860 0.13661 26 8 H 1S 0.00045 0.00066 0.09679 0.14244 0.07288 27 9 H 1S 0.00316 0.00023 0.10889 0.02854 0.17154 28 10 C 1S 0.01960 0.01210 0.19476 -0.34392 0.29739 29 1PX 0.00284 0.00026 -0.08331 0.07209 -0.08072 30 1PY 0.00180 0.00568 0.02002 -0.04837 -0.03989 31 1PZ -0.01045 -0.00269 -0.07023 0.06829 -0.06100 32 11 C 1S 0.00741 0.01338 0.19022 -0.31912 -0.32480 33 1PX 0.00092 0.00091 -0.05624 0.02950 0.09152 34 1PY -0.00426 -0.00510 -0.09136 0.09948 0.05579 35 1PZ -0.00014 -0.00011 -0.01474 -0.00563 0.04140 36 12 H 1S 0.00074 0.00222 0.10787 0.03915 -0.17280 37 13 H 1S 0.00027 0.00096 0.09587 0.14473 -0.06312 38 14 H 1S 0.00597 0.00975 0.06773 -0.14233 -0.09755 39 15 S 1S 0.63527 0.00621 -0.01094 0.00347 0.00213 40 1PX -0.06372 0.09313 -0.01219 0.01766 -0.00939 41 1PY 0.06864 0.46102 -0.01292 0.00935 -0.00098 42 1PZ -0.18310 0.15293 0.00892 -0.01743 0.01425 43 1D 0 -0.03379 -0.03668 0.00193 -0.00192 0.00029 44 1D+1 0.02012 -0.01967 -0.00052 0.00106 -0.00111 45 1D-1 0.05581 -0.05397 -0.00008 0.00004 -0.00134 46 1D+2 -0.09155 -0.03017 0.00392 -0.00404 0.00174 47 1D-2 0.03647 -0.01520 -0.00093 0.00144 -0.00031 48 16 O 1S 0.44302 0.58855 -0.02885 0.02652 -0.00678 49 1PX -0.02898 -0.00694 -0.00367 0.00848 -0.00042 50 1PY -0.25540 -0.18137 0.01143 -0.00969 -0.00067 51 1PZ -0.02085 0.02191 0.00320 -0.00778 0.00238 52 17 O 1S 0.45506 -0.58057 0.00087 0.00364 -0.01259 53 1PX 0.06760 -0.05457 -0.00329 0.00489 -0.00439 54 1PY 0.21238 -0.11865 -0.00230 0.00256 -0.00286 55 1PZ 0.13702 -0.12045 0.00160 -0.00308 0.00210 56 18 H 1S 0.01081 0.00973 0.06964 -0.15132 0.08668 57 19 H 1S 0.00185 0.00418 0.06277 -0.10714 -0.14547 6 7 8 9 10 O O O O O Eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 1 1 C 1S 0.28852 0.28688 0.08854 -0.03699 -0.23436 2 1PX 0.11682 -0.18456 -0.14948 -0.00006 0.01656 3 1PY -0.14382 0.03393 0.14476 0.02035 0.16159 4 1PZ 0.08450 -0.12340 -0.10799 0.00107 0.00496 5 2 C 1S 0.28772 -0.20907 -0.27790 0.02331 0.14045 6 1PX -0.14709 -0.12054 -0.03257 0.03482 0.22329 7 1PY -0.06347 -0.07821 0.20371 0.00833 0.09464 8 1PZ -0.10124 -0.07496 -0.03700 0.02829 0.14482 9 3 C 1S -0.13588 -0.17201 0.22648 0.03217 0.19026 10 1PX -0.14334 0.20254 -0.05529 -0.00798 -0.07444 11 1PY 0.01579 0.03623 0.29422 -0.03588 -0.17460 12 1PZ -0.12390 0.15260 -0.07961 0.01454 -0.06111 13 4 C 1S 0.14343 -0.16529 0.21775 -0.04314 -0.20024 14 1PX 0.11812 0.17932 0.11781 0.02278 0.17121 15 1PY 0.14843 0.16482 -0.26686 0.00273 -0.03134 16 1PZ 0.03297 0.07747 0.11869 0.01540 0.08824 17 5 C 1S -0.29034 -0.20605 -0.27725 -0.01327 -0.13666 18 1PX 0.14932 -0.12529 0.08530 -0.04119 -0.21948 19 1PY 0.08921 -0.05111 -0.17654 -0.01368 -0.12621 20 1PZ 0.08127 -0.07792 0.06994 -0.02344 -0.12914 21 6 C 1S -0.29146 0.28324 0.09938 0.03946 0.23892 22 1PX 0.00267 -0.10743 -0.02354 -0.01962 -0.11420 23 1PY -0.20411 -0.18879 -0.22799 0.02079 0.09786 24 1PZ 0.01302 -0.05746 0.00030 -0.01241 -0.07575 25 7 H 1S -0.15337 0.14705 -0.19031 -0.01061 -0.16143 26 8 H 1S 0.14134 0.19402 0.04210 -0.02649 -0.19017 27 9 H 1S 0.11832 -0.08481 -0.24915 0.01740 0.07929 28 10 C 1S -0.34333 0.29928 -0.17335 -0.01079 -0.25053 29 1PX 0.02782 0.08751 -0.09435 -0.04220 -0.16770 30 1PY 0.00632 0.03450 0.14126 -0.00798 -0.03294 31 1PZ 0.01994 0.06320 -0.09257 -0.00513 -0.14777 32 11 C 1S 0.34843 0.29544 -0.16558 0.04510 0.25605 33 1PX -0.02633 0.08365 0.00478 0.02981 0.16046 34 1PY -0.02419 0.05185 -0.18057 0.02926 0.14406 35 1PZ -0.01214 0.04012 0.03794 0.01006 0.05438 36 12 H 1S -0.12005 -0.08428 -0.24979 -0.00240 -0.07271 37 13 H 1S -0.14228 0.19119 0.04953 0.03259 0.19588 38 14 H 1S 0.13792 0.19518 -0.07074 0.04060 0.20809 39 15 S 1S -0.00914 0.01256 -0.01966 -0.51289 0.07597 40 1PX 0.00893 -0.01321 0.00246 -0.02008 0.00356 41 1PY 0.00285 -0.00516 0.00522 0.02389 -0.00150 42 1PZ -0.01615 0.02120 -0.01465 -0.06133 -0.00714 43 1D 0 -0.00055 0.00142 -0.00029 -0.00472 0.00047 44 1D+1 0.00113 -0.00085 0.00054 0.00414 0.00021 45 1D-1 0.00084 0.00081 0.00041 0.00873 -0.00119 46 1D+2 -0.00161 0.00222 -0.00074 -0.01551 0.00241 47 1D-2 0.00014 -0.00148 -0.00009 0.00582 -0.00152 48 16 O 1S 0.01229 -0.01868 0.01399 0.51508 -0.07663 49 1PX -0.00028 -0.01183 0.00179 0.01693 -0.00881 50 1PY 0.00380 0.00267 0.00559 0.29763 -0.04237 51 1PZ -0.00322 0.01376 -0.00684 -0.01921 -0.00156 52 17 O 1S 0.01109 -0.00690 0.01719 0.51327 -0.08381 53 1PX 0.00285 -0.00342 0.00059 -0.08591 0.01532 54 1PY 0.00093 -0.00022 -0.00254 -0.21119 0.04095 55 1PZ -0.00445 0.00702 -0.01068 -0.18939 0.02814 56 18 H 1S -0.13748 0.20104 -0.07785 -0.02316 -0.21095 57 19 H 1S 0.15371 0.14370 -0.18255 0.03129 0.16737 11 12 13 14 15 O O O O O Eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 1 1 C 1S -0.03789 -0.02978 0.18539 -0.00629 0.00203 2 1PX 0.22641 0.18857 -0.07792 0.02649 -0.02643 3 1PY 0.27760 -0.22843 -0.11886 -0.00365 -0.01910 4 1PZ 0.13670 0.13087 -0.04058 0.05607 -0.02564 5 2 C 1S -0.00349 0.07411 -0.17572 0.01104 -0.00228 6 1PX -0.13088 -0.17887 -0.10355 -0.06350 0.03141 7 1PY 0.23256 -0.20357 0.19304 -0.00707 0.01799 8 1PZ -0.10185 -0.12673 -0.06389 0.01502 0.00560 9 3 C 1S -0.10195 -0.02588 0.20380 0.00423 0.01825 10 1PX -0.13939 0.06283 0.12067 -0.04087 -0.01445 11 1PY 0.01766 0.30128 -0.01059 0.03910 -0.00438 12 1PZ -0.10011 -0.00529 0.12685 0.08655 -0.04518 13 4 C 1S -0.09341 -0.03172 -0.21603 -0.00164 0.00096 14 1PX -0.08100 0.20396 -0.11981 0.00317 -0.01454 15 1PY -0.13099 -0.16863 -0.12417 0.00693 -0.03155 16 1PZ -0.03890 0.15850 -0.01863 0.07275 -0.01181 17 5 C 1S -0.01808 0.07320 0.17264 -0.00961 0.00683 18 1PX 0.03910 -0.26004 -0.05139 -0.04925 0.01406 19 1PY -0.29039 -0.02264 0.19976 -0.01602 0.03592 20 1PZ 0.04545 -0.14775 -0.02874 0.00625 0.00187 21 6 C 1S -0.02277 -0.03006 -0.18596 0.00676 -0.01075 22 1PX 0.31289 -0.00727 0.14804 -0.01241 -0.02518 23 1PY 0.01241 0.32370 -0.01831 0.03806 -0.01534 24 1PZ 0.19846 -0.01973 0.10047 0.01979 -0.02029 25 7 H 1S 0.11093 -0.20374 -0.18999 -0.00366 -0.00891 26 8 H 1S -0.27068 0.00628 0.19500 -0.02459 0.02842 27 9 H 1S -0.18045 0.08943 -0.24751 -0.00395 -0.00372 28 10 C 1S 0.08665 -0.03334 -0.02767 0.03040 -0.02565 29 1PX 0.22056 0.06567 -0.26266 -0.05265 0.03430 30 1PY 0.01490 0.34724 0.11886 0.04115 -0.00082 31 1PZ 0.18498 -0.00166 -0.21802 0.07579 -0.02592 32 11 C 1S 0.09135 -0.03007 0.03826 0.01449 -0.00510 33 1PX 0.18769 0.23057 0.14928 -0.02781 0.02608 34 1PY 0.18103 -0.17709 0.33636 0.00144 0.02150 35 1PZ 0.06139 0.16804 0.02712 0.03406 0.00649 36 12 H 1S -0.19548 0.09121 0.23437 -0.00625 0.02420 37 13 H 1S -0.25382 0.00660 -0.21684 0.00470 0.01682 38 14 H 1S 0.17808 0.17826 0.11295 -0.00779 0.02062 39 15 S 1S 0.00451 0.00197 -0.00090 -0.00100 0.12080 40 1PX -0.01111 -0.04272 0.00039 0.55893 0.18910 41 1PY -0.00510 0.00798 0.00483 -0.03570 -0.21376 42 1PZ 0.02634 0.02769 -0.02495 -0.22337 0.47237 43 1D 0 -0.00001 -0.00061 0.00203 0.02417 -0.06072 44 1D+1 0.00023 0.00161 0.00029 -0.03188 -0.01393 45 1D-1 0.00315 0.00390 -0.00059 -0.00423 0.07070 46 1D+2 -0.00017 0.00105 0.00173 -0.00934 -0.05808 47 1D-2 -0.00124 -0.00422 -0.00144 0.01440 0.03544 48 16 O 1S 0.00168 -0.00954 -0.00484 -0.00845 0.10021 49 1PX -0.01514 -0.04883 -0.00390 0.50201 0.22303 50 1PY 0.00954 0.00344 0.00080 -0.05152 0.06062 51 1PZ 0.02762 0.03702 -0.01659 -0.20255 0.51357 52 17 O 1S 0.00699 0.01003 -0.01065 -0.00138 0.07178 53 1PX -0.00726 -0.03119 0.00800 0.50319 0.14127 54 1PY -0.00928 -0.00483 0.02000 -0.02981 -0.38906 55 1PZ 0.00949 0.00666 -0.00971 -0.20092 0.38435 56 18 H 1S 0.18243 0.18277 -0.10545 0.03134 -0.00065 57 19 H 1S 0.10451 -0.18913 0.19942 0.00512 0.00576 16 17 18 19 20 O O O O O Eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 1 1 C 1S 0.00123 0.02199 0.05514 -0.06303 -0.00064 2 1PX -0.00667 0.17514 0.22650 0.06505 -0.19366 3 1PY -0.01558 0.11533 0.20668 0.10583 0.01232 4 1PZ -0.00484 0.13679 0.14073 0.09856 0.28512 5 2 C 1S -0.00791 0.06623 -0.01423 0.07821 -0.00966 6 1PX -0.00005 -0.14206 -0.20185 -0.05877 -0.20507 7 1PY -0.01851 0.40494 0.03995 -0.13606 -0.00788 8 1PZ -0.00010 -0.09607 -0.13558 0.02881 0.29056 9 3 C 1S -0.00614 0.05471 -0.05180 -0.00091 -0.01799 10 1PX 0.00342 -0.19530 0.27273 0.05582 -0.23580 11 1PY 0.00948 -0.04054 -0.10001 0.08007 0.03522 12 1PZ 0.00329 -0.12374 0.20810 0.13583 0.31525 13 4 C 1S 0.00804 -0.03524 -0.05932 -0.01182 0.02027 14 1PX 0.00441 0.09514 0.21782 -0.18046 -0.19670 15 1PY -0.00857 0.03293 0.34937 0.02306 0.05923 16 1PZ 0.00217 0.07481 0.05187 -0.01171 0.34180 17 5 C 1S 0.00628 -0.05823 -0.03354 -0.06859 0.00873 18 1PX 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1.00643 7 1PY 1.05579 8 1PZ 1.01900 9 3 C 1S 1.09163 10 1PX 0.92989 11 1PY 0.94513 12 1PZ 0.93483 13 4 C 1S 1.08975 14 1PX 0.96374 15 1PY 0.95570 16 1PZ 0.97491 17 5 C 1S 1.11323 18 1PX 0.98570 19 1PY 1.05542 20 1PZ 0.99379 21 6 C 1S 1.10741 22 1PX 1.04904 23 1PY 0.97610 24 1PZ 1.02344 25 7 H 1S 0.83911 26 8 H 1S 0.85363 27 9 H 1S 0.84395 28 10 C 1S 1.12429 29 1PX 1.07145 30 1PY 1.15836 31 1PZ 1.07425 32 11 C 1S 1.12737 33 1PX 1.08532 34 1PY 1.06741 35 1PZ 1.03718 36 12 H 1S 0.84957 37 13 H 1S 0.85088 38 14 H 1S 0.83480 39 15 S 1S 1.90056 40 1PX 0.77067 41 1PY 0.78979 42 1PZ 0.86044 43 1D 0 0.07222 44 1D+1 0.01802 45 1D-1 0.14852 46 1D+2 0.19334 47 1D-2 0.10153 48 16 O 1S 1.86997 49 1PX 1.58912 50 1PY 1.46511 51 1PZ 1.65807 52 17 O 1S 1.86967 53 1PX 1.58446 54 1PY 1.48199 55 1PZ 1.63566 56 18 H 1S 0.83448 57 19 H 1S 0.84392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110232 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194934 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901479 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984102 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148144 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155993 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839112 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853629 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843951 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.428346 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317289 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834798 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855090 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.582268 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.571777 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834478 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843924 Mulliken charges: 1 1 C -0.110232 2 C -0.194934 3 C 0.098521 4 C 0.015898 5 C -0.148144 6 C -0.155993 7 H 0.160888 8 H 0.146371 9 H 0.156049 10 C -0.428346 11 C -0.317289 12 H 0.150431 13 H 0.149115 14 H 0.165202 15 S 1.144910 16 O -0.582268 17 O -0.571777 18 H 0.165522 19 H 0.156076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036139 2 C -0.038885 3 C 0.098521 4 C 0.015898 5 C 0.002288 6 C -0.006878 10 C -0.101936 11 C 0.003989 15 S 1.144910 16 O -0.582268 17 O -0.571777 APT charges: 1 1 C -0.110232 2 C -0.194934 3 C 0.098521 4 C 0.015898 5 C -0.148144 6 C -0.155993 7 H 0.160888 8 H 0.146371 9 H 0.156049 10 C -0.428346 11 C -0.317289 12 H 0.150431 13 H 0.149115 14 H 0.165202 15 S 1.144910 16 O -0.582268 17 O -0.571777 18 H 0.165522 19 H 0.156076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036139 2 C -0.038885 3 C 0.098521 4 C 0.015898 5 C 0.002288 6 C -0.006878 10 C -0.101936 11 C 0.003989 15 S 1.144910 16 O -0.582268 17 O -0.571777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2630 Z= 1.4871 Tot= 1.5156 N-N= 3.286139241572D+02 E-N=-5.858681096861D+02 KE=-3.419247149967D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186584 -0.900259 2 O -1.118431 -0.876746 3 O -1.090178 -1.102916 4 O -1.012782 -1.021409 5 O -0.990305 -1.004770 6 O -0.903027 -0.910482 7 O -0.835892 -0.853325 8 O -0.767331 -0.773587 9 O -0.736707 -0.591697 10 O -0.719908 -0.730428 11 O -0.628088 -0.624170 12 O -0.605575 -0.577668 13 O -0.592987 -0.610866 14 O -0.561120 -0.389399 15 O -0.545102 -0.375468 16 O -0.541245 -0.364184 17 O -0.527350 -0.524740 18 O -0.523643 -0.498033 19 O -0.508408 -0.528912 20 O -0.490998 -0.489697 21 O -0.486547 -0.488189 22 O -0.448598 -0.439938 23 O -0.440319 -0.277733 24 O -0.439984 -0.267633 25 O -0.426815 -0.437819 26 O -0.400577 -0.415472 27 O -0.396965 -0.417466 28 O -0.352036 -0.246092 29 O -0.319188 -0.357135 30 V -0.029762 -0.303912 31 V -0.012896 -0.125667 32 V 0.015313 -0.084252 33 V 0.037178 -0.269284 34 V 0.039725 -0.271063 35 V 0.093520 -0.238247 36 V 0.112246 -0.001176 37 V 0.139542 -0.219981 38 V 0.143171 -0.214108 39 V 0.153847 -0.228985 40 V 0.167957 -0.197116 41 V 0.189377 -0.200893 42 V 0.195733 -0.207099 43 V 0.199062 -0.219262 44 V 0.211059 -0.213869 45 V 0.214468 -0.225750 46 V 0.217046 -0.239016 47 V 0.220455 -0.235872 48 V 0.222879 -0.244159 49 V 0.224875 -0.204111 50 V 0.226675 -0.227201 51 V 0.227914 -0.236944 52 V 0.238843 -0.245345 53 V 0.305157 -0.043516 54 V 0.313300 -0.115905 55 V 0.316777 -0.086960 56 V 0.328116 -0.093473 57 V 0.354038 -0.040206 Total kinetic energy from orbitals=-3.419247149967D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.542 17.860 120.054 34.986 10.019 44.915 This type of calculation cannot be archived. I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 28 minutes 5.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:04:58 2017.