Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7112. 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 02-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3 \Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=200,calcall) pm6 geom=connectivity integral=g rid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=1,38=1,42=200,44=3,57=2,71=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=10,22=1,26=1,42=200,44=3,71=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=10,22=1,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.77854 0.14911 -0.76695 C -1.93575 1.17368 -0.4984 C -1.42793 -1.4019 0.5414 C -2.51565 -1.17089 -0.23119 H -3.66154 0.27929 -1.38882 H -2.10976 2.17185 -0.90124 H -1.21507 -2.39382 0.93893 H -3.21973 -1.96613 -0.47658 O 1.817 -1.38206 -1.15888 S 2.06547 -0.27962 -0.28939 O 1.76726 1.13226 -0.449 C -0.48969 -0.3352 0.88072 C -0.76269 0.99856 0.35239 C 0.67834 -0.62064 1.54622 H 0.90991 -1.62715 1.87112 H 1.24503 0.12939 2.08547 C 0.12939 2.02186 0.52474 H 0.05815 2.94955 -0.03007 H 0.88665 2.04194 1.30087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 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 -2.778543 0.149107 -0.766951 2 6 0 -1.935749 1.173683 -0.498399 3 6 0 -1.427934 -1.401904 0.541397 4 6 0 -2.515652 -1.170891 -0.231188 5 1 0 -3.661536 0.279289 -1.388822 6 1 0 -2.109763 2.171855 -0.901242 7 1 0 -1.215068 -2.393815 0.938925 8 1 0 -3.219730 -1.966129 -0.476579 9 8 0 1.817000 -1.382058 -1.158882 10 16 0 2.065466 -0.279623 -0.289387 11 8 0 1.767255 1.132255 -0.448999 12 6 0 -0.489688 -0.335198 0.880720 13 6 0 -0.762686 0.998558 0.352390 14 6 0 0.678342 -0.620635 1.546221 15 1 0 0.909912 -1.627147 1.871120 16 1 0 1.245026 0.129390 2.085472 17 6 0 0.129389 2.021857 0.524738 18 1 0 0.058147 2.949546 -0.030065 19 1 0 0.886652 2.041938 1.300867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353580 0.000000 3 C 2.437530 2.823597 0.000000 4 C 1.448637 2.429962 1.354025 0.000000 5 H 1.087818 2.138021 3.397224 2.180869 0.000000 6 H 2.134669 1.090372 3.913803 3.433318 2.495504 7 H 3.438156 3.913096 1.089600 2.134532 4.306866 8 H 2.180180 3.392271 2.136623 1.090113 2.463591 9 O 4.859742 4.588156 3.663460 4.435886 5.729512 10 S 4.886338 4.262101 3.762122 4.667375 5.858301 11 O 4.661754 3.703565 4.196675 4.867773 5.575176 12 C 2.861508 2.503954 1.460585 2.457489 3.948295 13 C 2.457269 1.459653 2.498099 2.849555 3.457239 14 C 4.230050 3.772734 2.460986 3.696426 5.315908 15 H 4.870236 4.642958 2.698967 4.045041 5.929575 16 H 4.932121 4.228979 3.445830 4.604383 6.013945 17 C 3.692116 2.455810 3.761339 4.214416 4.590138 18 H 4.053674 2.710839 4.633586 4.862396 4.776247 19 H 4.614362 3.457914 4.218311 4.923935 5.570222 6 7 8 9 10 6 H 0.000000 7 H 5.003203 0.000000 8 H 4.305262 2.491031 0.000000 9 O 5.302466 3.823334 5.116183 0.000000 10 S 4.880230 4.091511 5.550913 1.425875 0.000000 11 O 4.039376 4.822215 5.871181 2.613078 1.451828 12 C 3.476398 2.183453 3.457647 3.252184 2.810881 13 C 2.182392 3.472300 3.938734 3.821787 3.169238 14 C 4.643448 2.664203 4.593151 3.032143 2.325910 15 H 5.588993 2.443830 4.762409 3.172348 2.796233 16 H 4.934241 3.705833 5.557819 3.624564 2.545657 17 C 2.658895 4.634358 5.303137 4.155628 3.115767 18 H 2.462435 5.577771 5.925176 4.809427 3.811051 19 H 3.720842 4.921802 6.007186 4.317367 3.050927 11 12 13 14 15 11 O 0.000000 12 C 3.002559 0.000000 13 C 2.657198 1.460331 0.000000 14 C 2.870411 1.374285 2.474587 0.000000 15 H 3.705710 2.146836 3.463878 1.082705 0.000000 16 H 2.775249 2.162522 2.791045 1.083725 1.801019 17 C 2.102893 2.462862 1.368445 2.885748 3.967013 18 H 2.529645 3.452419 2.150905 3.951647 5.028531 19 H 2.159865 2.778779 2.169923 2.681956 3.713208 16 17 18 19 16 H 0.000000 17 C 2.694804 0.000000 18 H 3.719873 1.083277 0.000000 19 H 2.098065 1.084540 1.811506 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): 1.6575059 0.8107656 0.6888919 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.250685318446 0.281771394496 -1.449327347343 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 -3.658035472007 2.217939436824 -0.941837614904 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 -2.698404195836 -2.649214624597 1.023092059166 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 -4.753893325646 -2.212663321461 -0.436882005210 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 H5 Shell 5 S 6 bf 17 - 17 -6.919300265702 0.527779721927 -2.624493227327 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 H6 Shell 6 S 6 bf 18 - 18 -3.986874275295 4.104211150338 -1.703100559454 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 H7 Shell 7 S 6 bf 19 - 19 -2.296145752833 -4.523654762794 1.774311109320 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 20 - 20 -6.084407921836 -3.715445351924 -0.900603790685 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 O9 Shell 9 SP 6 bf 21 - 24 3.433632383453 -2.611711119764 -2.189969600331 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 S10 Shell 10 SPD 6 bf 25 - 33 3.903165076787 -0.528410890456 -0.546862176417 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 O11 Shell 11 SP 6 bf 34 - 37 3.339627956973 2.139651862590 -0.848485143940 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 C12 Shell 12 SP 6 bf 38 - 41 -0.925376210561 -0.633432420291 1.664319599755 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 C13 Shell 13 SP 6 bf 42 - 45 -1.441267665386 1.887001147802 0.665920591968 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 C14 Shell 14 SP 6 bf 46 - 49 1.281880604434 -1.172830178483 2.921934230917 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 H15 Shell 15 S 6 bf 50 - 50 1.719484485026 -3.074862207946 3.535904361765 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 H16 Shell 16 S 6 bf 51 - 51 2.352758168322 0.244511664334 3.940970937801 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 C17 Shell 17 SP 6 bf 52 - 55 0.244509774608 3.820756009858 0.991611111518 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 H18 Shell 18 S 6 bf 56 - 56 0.109881905449 5.573834156348 -0.056814616185 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 1.675529455175 3.858703600332 2.458282365309 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 341.0633612690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825150102E-02 A.U. after 22 cycles NFock= 21 Conv=0.96D-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=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-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=2.52D-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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01505 0.27692 -0.16403 0.36625 0.17675 2 1PX 0.00851 0.09259 -0.04630 0.03901 0.04930 3 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13498 4 1PZ 0.00494 0.06168 -0.03271 0.03947 -0.00471 5 2 C 1S 0.02354 0.30724 -0.15148 0.14487 0.38240 6 1PX 0.01037 0.03228 0.00479 -0.13181 0.03104 7 1PY -0.00767 -0.09033 0.05329 -0.10975 0.01348 8 1PZ 0.00674 0.04647 -0.01384 -0.05438 0.01746 9 3 C 1S 0.03679 0.30297 -0.16233 0.15002 -0.36708 10 1PX 0.01454 -0.00723 0.01903 -0.15422 -0.04003 11 1PY 0.01570 0.10459 -0.04556 -0.00650 -0.01963 12 1PZ 0.00064 -0.03300 0.02464 -0.09604 -0.01961 13 4 C 1S 0.01744 0.28018 -0.16936 0.37493 -0.15797 14 1PX 0.00948 0.07614 -0.03873 0.01536 -0.08769 15 1PY 0.00541 0.07247 -0.03901 0.06648 0.07889 16 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 17 5 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07087 18 6 H 1S 0.00664 0.09597 -0.04540 0.03481 0.17745 19 7 H 1S 0.01327 0.09188 -0.05033 0.03754 -0.16769 20 8 H 1S 0.00366 0.08044 -0.05200 0.14333 -0.06411 21 9 O 1S 0.47507 -0.28193 -0.47891 -0.02378 0.05898 22 1PX 0.02956 -0.02665 -0.03268 0.00838 0.00905 23 1PY 0.22480 -0.07529 -0.09053 0.00981 0.01409 24 1PZ 0.14908 -0.05983 -0.10117 -0.01354 -0.00149 25 10 S 1S 0.62511 -0.05901 0.05842 0.03922 -0.00587 26 1PX -0.12198 -0.02339 -0.01398 0.03445 0.01738 27 1PY 0.01080 0.16725 0.42119 0.08143 -0.00054 28 1PZ -0.18346 0.09981 0.09836 -0.05423 -0.04741 29 1D 0 -0.02558 -0.00853 -0.03372 -0.01125 -0.00119 30 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 31 1D-1 0.04962 -0.02977 -0.05369 -0.00611 0.00755 32 1D+2 -0.08189 0.00795 -0.02462 -0.01971 -0.00526 33 1D-2 -0.00388 -0.01390 -0.03385 -0.00481 -0.00161 34 11 O 1S 0.39512 0.16921 0.59366 0.15448 0.03066 35 1PX 0.02485 -0.01492 0.04288 0.05875 -0.02199 36 1PY -0.23577 -0.03172 -0.17857 -0.06510 0.01467 37 1PZ 0.00746 0.03343 0.04027 -0.03086 0.00264 38 12 C 1S 0.09724 0.38045 -0.12679 -0.27197 -0.30998 39 1PX 0.03425 -0.03685 0.04714 -0.15042 -0.04022 40 1PY 0.00677 0.03571 0.01151 -0.08261 0.18563 41 1PZ -0.00917 -0.04392 0.02570 -0.06012 -0.06058 42 13 C 1S 0.06817 0.38382 -0.10971 -0.27891 0.29207 43 1PX 0.02353 -0.01061 0.04871 -0.16612 -0.03749 44 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 45 1PZ 0.00482 -0.00585 0.01388 -0.08309 -0.08855 46 14 C 1S 0.09885 0.18262 -0.02667 -0.30867 -0.30688 47 1PX 0.00115 -0.08344 0.03499 0.07195 0.09604 48 1PY 0.01571 0.03646 0.01516 -0.05435 0.02752 49 1PZ -0.04586 -0.04853 0.01271 0.04140 0.04128 50 15 H 1S 0.03501 0.05693 -0.01692 -0.10552 -0.14018 51 16 H 1S 0.04546 0.07305 0.00802 -0.13945 -0.09545 52 17 C 1S 0.04406 0.20569 -0.00362 -0.33848 0.31397 53 1PX 0.00053 -0.05322 0.03963 0.04411 -0.08909 54 1PY -0.02948 -0.08543 0.00445 0.08566 -0.03168 55 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04008 56 18 H 1S 0.01078 0.06885 -0.00174 -0.11760 0.14625 57 19 H 1S 0.02620 0.08192 0.01764 -0.15045 0.09582 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S -0.26364 0.30222 0.10913 0.16771 -0.18833 2 1PX -0.03379 -0.11956 -0.06545 -0.05362 0.07107 3 1PY -0.20568 -0.15398 -0.22695 0.06318 -0.09170 4 1PZ 0.03406 -0.03767 0.02126 -0.05287 0.07415 5 2 C 1S -0.30083 -0.17141 -0.28633 -0.07349 0.10648 6 1PX 0.13935 -0.14440 0.05281 -0.15106 0.18572 7 1PY 0.06895 -0.04313 -0.17302 -0.07632 0.08887 8 1PZ 0.07017 -0.08816 0.08590 -0.08115 0.10135 9 3 C 1S 0.28025 -0.19862 -0.29884 0.04898 -0.12705 10 1PX -0.16266 -0.12119 -0.01988 0.15538 -0.18488 11 1PY -0.05310 -0.07508 0.18804 0.06584 -0.06199 12 1PZ -0.08803 -0.06445 -0.06074 0.09164 -0.09873 13 4 C 1S 0.30189 0.27569 0.10344 -0.14674 0.19183 14 1PX 0.08463 -0.16801 -0.14114 0.00150 -0.04887 15 1PY -0.14293 0.05063 0.14544 0.10891 -0.12682 16 1PZ 0.09581 -0.12550 -0.13064 -0.02702 0.00519 17 5 H 1S -0.12725 0.19353 0.05821 0.12450 -0.15392 18 6 H 1S -0.12568 -0.06555 -0.24986 -0.04253 0.05752 19 7 H 1S 0.11608 -0.07447 -0.25268 0.02459 -0.06669 20 8 H 1S 0.15053 0.18169 0.05572 -0.11079 0.16354 21 9 O 1S 0.06569 -0.01845 -0.00130 0.40032 0.31364 22 1PX 0.00669 -0.00848 -0.00029 -0.03161 -0.03585 23 1PY 0.00565 -0.00715 0.00760 -0.14190 -0.15211 24 1PZ -0.01140 0.02218 -0.01047 -0.13650 -0.11188 25 10 S 1S -0.04024 0.03297 -0.00693 -0.41635 -0.31013 26 1PX 0.01673 -0.03053 -0.00519 -0.01563 -0.02093 27 1PY 0.00275 -0.03434 0.01493 -0.00276 -0.00061 28 1PZ -0.05380 0.07897 -0.02597 -0.08777 -0.00340 29 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 30 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 31 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 32 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 33 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 34 11 O 1S 0.05732 -0.05197 -0.03154 0.41804 0.29725 35 1PX -0.03522 -0.04909 0.00431 -0.07435 -0.01833 36 1PY 0.03717 0.03396 -0.03246 0.25309 0.15718 37 1PZ 0.00897 0.05785 -0.01114 -0.02185 -0.04155 38 12 C 1S -0.13618 -0.18340 0.20361 0.16176 -0.13087 39 1PX -0.14826 0.22228 -0.01401 -0.04675 0.09433 40 1PY 0.01979 -0.00033 0.30597 -0.09998 0.13130 41 1PZ -0.08518 0.12751 -0.08085 0.02867 0.05403 42 13 C 1S 0.10887 -0.19992 0.21730 -0.14605 0.16046 43 1PX 0.13706 0.17437 0.10161 0.08220 -0.11979 44 1PY 0.14116 0.14447 -0.25720 -0.06329 0.03447 45 1PZ 0.04171 0.06553 0.14592 0.06735 -0.08918 46 14 C 1S -0.33200 0.31791 -0.16510 -0.09025 0.23976 47 1PX 0.02960 0.09550 -0.07812 -0.16669 0.10617 48 1PY 0.00326 0.02338 0.14303 -0.01675 0.00499 49 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13810 50 15 H 1S -0.14841 0.15593 -0.17932 -0.06041 0.15028 51 16 H 1S -0.13516 0.20957 -0.07440 -0.10494 0.18002 52 17 C 1S 0.36729 0.27445 -0.15001 0.12076 -0.20912 53 1PX -0.01726 0.09133 -0.02570 0.14434 -0.10422 54 1PY -0.00272 0.05760 -0.17512 0.07430 -0.11821 55 1PZ -0.00293 0.05002 0.04925 0.02347 -0.07161 56 18 H 1S 0.16777 0.13580 -0.17390 0.08563 -0.13452 57 19 H 1S 0.15464 0.19283 -0.06937 0.12475 -0.16430 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S -0.03859 -0.03062 -0.19098 -0.01701 -0.01867 2 1PX 0.30359 0.01607 0.14046 -0.04010 -0.10128 3 1PY 0.00762 0.30611 -0.03167 0.03912 0.03067 4 1PZ 0.20128 -0.07350 0.09187 0.05559 -0.04726 5 2 C 1S -0.00557 0.08365 0.17286 0.01087 0.01848 6 1PX -0.00725 -0.23842 -0.00774 -0.08596 0.04000 7 1PY -0.27422 0.02786 0.20117 0.05548 0.01573 8 1PZ 0.07678 -0.16297 -0.07576 0.05894 0.05471 9 3 C 1S -0.00620 0.07845 -0.18115 -0.00660 -0.00803 10 1PX -0.11175 -0.19916 -0.05139 -0.07876 0.04875 11 1PY 0.22487 -0.20047 0.18748 0.05288 -0.05405 12 1PZ -0.12768 -0.07264 -0.10221 0.08093 0.08924 13 4 C 1S -0.03726 -0.02565 0.18476 0.01430 -0.02108 14 1PX 0.25917 0.12188 -0.10276 -0.04044 -0.13822 15 1PY 0.22777 -0.24828 -0.12713 -0.01217 -0.11629 16 1PZ 0.11134 0.14845 -0.04243 0.07613 -0.02684 17 5 H 1S -0.25328 0.02633 -0.21267 -0.00538 0.07162 18 6 H 1S -0.18349 0.11601 0.24060 0.03697 -0.00013 19 7 H 1S -0.17606 0.10698 -0.24342 -0.02850 0.06251 20 8 H 1S -0.25527 0.03184 0.21005 0.02029 0.12016 21 9 O 1S 0.00681 0.05620 -0.05059 0.08532 -0.25814 22 1PX 0.00313 -0.04405 -0.01650 0.29471 0.30342 23 1PY -0.02291 -0.05167 0.05080 0.00581 0.20709 24 1PZ 0.04022 0.00127 0.03782 -0.26846 0.35891 25 10 S 1S 0.03072 -0.00736 0.01927 -0.00647 0.07336 26 1PX 0.00190 -0.06359 -0.04074 0.39721 0.22149 27 1PY -0.03500 0.00451 -0.02762 0.18221 -0.30997 28 1PZ 0.08731 0.08973 -0.00888 -0.21494 -0.00507 29 1D 0 0.00267 -0.00281 0.00171 0.01161 0.01557 30 1D+1 -0.00336 -0.00290 0.00068 -0.01493 -0.01175 31 1D-1 0.01246 0.01548 0.00857 -0.01636 0.06066 32 1D+2 0.00075 0.00395 0.00909 -0.03260 -0.01038 33 1D-2 0.00188 -0.00698 0.00374 0.00077 0.02735 34 11 O 1S 0.01548 -0.02771 0.00329 -0.09497 0.27028 35 1PX -0.02267 -0.07670 -0.04007 0.45800 0.05678 36 1PY 0.06263 -0.00538 0.04542 -0.12522 0.48180 37 1PZ 0.09598 0.13693 0.01597 -0.15937 -0.00977 38 12 C 1S -0.10236 -0.02697 0.20188 0.05864 0.02353 39 1PX -0.15140 0.08171 0.16006 -0.10871 -0.12602 40 1PY 0.05270 0.27298 -0.03031 0.07568 0.08708 41 1PZ -0.09880 -0.01192 0.05990 0.20843 -0.02676 42 13 C 1S -0.09190 -0.02706 -0.21227 -0.01083 0.06879 43 1PX -0.11646 0.17189 -0.10944 -0.11269 -0.09374 44 1PY -0.15451 -0.16601 -0.14002 0.01968 -0.13597 45 1PZ -0.02314 0.17010 -0.05930 0.21459 0.02852 46 14 C 1S 0.06815 -0.05980 -0.02747 0.04063 -0.01656 47 1PX 0.25318 0.06637 -0.26015 -0.09832 0.07589 48 1PY 0.02639 0.32441 0.11957 0.11918 -0.06325 49 1PZ 0.14570 -0.02013 -0.21401 0.22732 0.09509 50 15 H 1S 0.07796 -0.21223 -0.17338 -0.02488 0.06887 51 16 H 1S 0.18854 0.14151 -0.11890 0.11848 0.02533 52 17 C 1S 0.06474 -0.05332 0.01706 0.04891 -0.03256 53 1PX 0.22168 0.17261 0.20520 -0.07225 0.13489 54 1PY 0.15025 -0.20806 0.29066 0.13079 -0.00039 55 1PZ 0.09527 0.21579 -0.00984 0.19777 0.06727 56 18 H 1S 0.07235 -0.22059 0.18060 0.03610 -0.04287 57 19 H 1S 0.19353 0.16451 0.10398 0.08804 0.09186 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.03620 -0.03056 0.01381 0.05908 0.02612 2 1PX -0.20463 -0.23915 0.18039 -0.03971 -0.03049 3 1PY -0.11154 -0.06664 -0.04197 0.00137 -0.28760 4 1PZ -0.09229 -0.14957 0.11780 -0.08937 0.20260 5 2 C 1S 0.01947 -0.06579 0.01680 -0.06879 0.04245 6 1PX 0.14710 -0.06086 -0.08301 0.07923 0.08196 7 1PY 0.17229 0.40626 -0.01152 -0.10181 0.18469 8 1PZ 0.06742 -0.17332 -0.05847 0.00146 0.14731 9 3 C 1S 0.02377 0.05967 -0.02715 0.05498 0.06996 10 1PX 0.18486 -0.11682 -0.03916 -0.06129 0.08357 11 1PY 0.06888 0.40582 0.02037 -0.12806 -0.03324 12 1PZ 0.10008 -0.17743 -0.07193 -0.05217 0.21986 13 4 C 1S -0.02188 0.03194 0.05397 -0.04949 0.00716 14 1PX -0.17870 0.23995 0.09809 0.12996 -0.09951 15 1PY -0.04142 0.11254 0.13240 0.02552 0.33998 16 1PZ -0.10194 0.12753 0.00214 0.02963 -0.01312 17 5 H 1S 0.13023 0.17882 -0.15484 0.09508 -0.07941 18 6 H 1S 0.09214 0.29313 0.02059 -0.10802 0.09915 19 7 H 1S 0.02140 -0.29557 -0.05237 0.08177 0.12640 20 8 H 1S 0.11426 -0.17797 -0.09179 -0.11137 -0.13534 21 9 O 1S 0.20929 -0.04083 0.06793 0.02772 -0.06069 22 1PX -0.03619 0.02999 0.24968 0.14108 -0.10618 23 1PY -0.37227 0.03601 -0.27037 -0.14049 0.12738 24 1PZ 0.02253 0.05638 0.17382 0.10481 0.08065 25 10 S 1S 0.07592 -0.00169 0.08338 0.05281 -0.02534 26 1PX 0.04416 0.00840 0.24943 0.12814 -0.11598 27 1PY 0.07932 -0.05549 -0.06348 -0.05515 -0.05338 28 1PZ 0.34096 -0.00658 0.24281 0.13852 -0.02365 29 1D 0 -0.04884 0.00614 -0.04650 -0.01240 0.00823 30 1D+1 -0.01744 0.00050 -0.03382 -0.02081 0.01474 31 1D-1 0.01013 0.00270 0.02947 0.00885 0.02580 32 1D+2 -0.04062 0.00252 -0.05452 -0.01553 0.00855 33 1D-2 -0.00597 0.00169 0.00105 0.00290 0.00701 34 11 O 1S -0.08591 0.05091 0.05637 0.05407 0.03582 35 1PX 0.12502 -0.02934 0.23421 0.11552 -0.12703 36 1PY -0.12770 0.06865 0.09116 0.10284 0.05871 37 1PZ 0.40025 -0.05091 0.28492 0.05760 0.02349 38 12 C 1S 0.03931 0.04621 -0.03068 0.01777 -0.04983 39 1PX -0.21367 -0.15735 0.19040 0.15518 -0.01940 40 1PY -0.03503 -0.03195 -0.13920 0.07407 -0.14790 41 1PZ -0.14804 -0.08089 0.08457 0.01860 0.20633 42 13 C 1S 0.02347 -0.04403 -0.02538 -0.01000 -0.05467 43 1PX -0.17793 0.17300 0.15875 -0.01770 -0.13878 44 1PY -0.12356 0.06543 0.24164 -0.02056 0.22697 45 1PZ -0.05118 0.06960 0.03757 -0.13013 0.01358 46 14 C 1S -0.06368 0.02050 -0.01738 0.02974 -0.02586 47 1PX 0.20499 0.13068 -0.18683 -0.00439 -0.06031 48 1PY 0.00255 0.02102 -0.13433 0.43049 0.38982 49 1PZ 0.02513 0.09363 -0.20411 -0.08182 0.05958 50 15 H 1S 0.00472 0.02795 0.00584 -0.28427 -0.27239 51 16 H 1S 0.07338 0.09711 -0.20745 0.17896 0.18923 52 17 C 1S -0.02746 -0.02140 0.01517 -0.03230 -0.04341 53 1PX 0.13822 -0.11001 -0.10615 -0.15899 0.01855 54 1PY 0.10659 -0.08606 -0.26422 0.25772 -0.12939 55 1PZ 0.09387 -0.08807 0.07899 -0.37962 0.16334 56 18 H 1S 0.01230 -0.01758 -0.18780 0.29803 -0.17256 57 19 H 1S 0.12418 -0.11246 -0.01215 -0.27504 0.09300 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 1 1 C 1S 0.00548 0.02910 0.00092 0.01795 0.00650 2 1PX -0.19358 -0.25698 -0.15973 0.03882 0.02852 3 1PY 0.20734 -0.10008 0.07028 -0.25493 -0.03229 4 1PZ 0.22892 -0.15145 0.08847 0.17815 0.08667 5 2 C 1S -0.03334 0.00307 0.00502 -0.01065 -0.01873 6 1PX -0.22449 0.26395 0.03539 -0.10739 -0.08860 7 1PY -0.01656 0.07995 -0.01515 0.25271 0.05092 8 1PZ 0.25874 0.18730 0.11826 -0.09243 -0.05116 9 3 C 1S -0.02773 -0.00490 -0.00713 -0.01802 -0.00694 10 1PX -0.25211 -0.22494 -0.18175 -0.06699 -0.02085 11 1PY 0.09008 -0.15408 0.06966 -0.30203 -0.05381 12 1PZ 0.17332 -0.21048 0.14179 0.10410 0.06672 13 4 C 1S -0.00163 -0.03049 -0.00689 0.01486 0.00819 14 1PX -0.11077 0.28663 -0.07792 -0.02808 -0.05025 15 1PY -0.03924 0.07552 0.01369 0.31419 0.07631 16 1PZ 0.32502 0.08948 0.24445 -0.01787 0.02508 17 5 H 1S 0.04227 0.24987 0.07409 -0.12848 -0.06257 18 6 H 1S -0.07574 -0.03089 -0.05140 0.24624 0.06157 19 7 H 1S -0.06656 0.01356 -0.04380 0.24684 0.05702 20 8 H 1S 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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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.141921 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529631 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826408 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826675 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.101478 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 S 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.848867 Mulliken charges: 1 1 C -0.209059 2 C -0.079273 3 C -0.243022 4 C -0.058293 5 H 0.153603 6 H 0.143517 7 H 0.161784 8 H 0.142546 9 O -0.621895 10 S 1.191532 11 O -0.645444 12 C 0.191565 13 C -0.141921 14 C -0.529631 15 H 0.173592 16 H 0.173325 17 C -0.101478 18 H 0.147420 19 H 0.151133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055456 2 C 0.064244 3 C -0.081238 4 C 0.084253 9 O -0.621895 10 S 1.191532 11 O -0.645444 12 C 0.191565 13 C -0.141921 14 C -0.182714 17 C 0.197075 APT charges: 1 1 C -0.209059 2 C -0.079273 3 C -0.243022 4 C -0.058293 5 H 0.153603 6 H 0.143517 7 H 0.161784 8 H 0.142546 9 O -0.621895 10 S 1.191532 11 O -0.645444 12 C 0.191565 13 C -0.141921 14 C -0.529631 15 H 0.173592 16 H 0.173325 17 C -0.101478 18 H 0.147420 19 H 0.151133 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055456 2 C 0.064244 3 C -0.081238 4 C 0.084253 9 O -0.621895 10 S 1.191532 11 O -0.645444 12 C 0.191565 13 C -0.141921 14 C -0.182714 17 C 0.197075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3979 Z= 2.4957 Tot= 2.8932 N-N= 3.410633612690D+02 E-N=-6.107068991895D+02 KE=-3.438854117435D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166872 -0.910246 2 O -1.097431 -1.073333 3 O -1.081539 -0.901473 4 O -1.015897 -1.014808 5 O -0.989763 -1.004419 6 O -0.902934 -0.910539 7 O -0.846322 -0.860952 8 O -0.773031 -0.778208 9 O -0.746395 -0.663242 10 O -0.713354 -0.678525 11 O -0.633002 -0.623532 12 O -0.610603 -0.581178 13 O -0.591271 -0.608798 14 O -0.564095 -0.457037 15 O -0.542228 -0.411858 16 O -0.534580 -0.438536 17 O -0.527143 -0.524048 18 O -0.517156 -0.439424 19 O -0.510290 -0.510892 20 O -0.496219 -0.483938 21 O -0.478659 -0.444144 22 O -0.454123 -0.442667 23 O -0.439605 -0.332760 24 O -0.433486 -0.429640 25 O -0.424430 -0.287689 26 O -0.399856 -0.381531 27 O -0.378273 -0.372099 28 O -0.341873 -0.293112 29 O -0.310618 -0.335643 30 V -0.035466 -0.293177 31 V -0.008137 -0.172469 32 V 0.022673 -0.138758 33 V 0.031840 -0.272284 34 V 0.045123 -0.197325 35 V 0.093212 -0.224258 36 V 0.104191 -0.046689 37 V 0.140925 -0.216701 38 V 0.143113 -0.210922 39 V 0.158660 -0.229719 40 V 0.169285 -0.198196 41 V 0.181689 -0.213877 42 V 0.187313 -0.207649 43 V 0.193705 -0.211953 44 V 0.206815 -0.223417 45 V 0.208168 -0.236796 46 V 0.212830 -0.253335 47 V 0.214351 -0.248310 48 V 0.214705 -0.242276 49 V 0.223195 -0.221077 50 V 0.224978 -0.220830 51 V 0.226760 -0.233532 52 V 0.233131 -0.242234 53 V 0.284568 -0.064574 54 V 0.294006 -0.120917 55 V 0.300047 -0.096023 56 V 0.305197 -0.103163 57 V 0.335975 -0.038827 Total kinetic energy from orbitals=-3.438854117435D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.477 5.275 124.267 19.025 1.583 50.913 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 -0.000000923 -0.000002725 0.000000208 2 6 0.000001711 0.000001399 0.000001813 3 6 0.000000662 0.000000405 0.000000051 4 6 -0.000000304 0.000001271 -0.000000707 5 1 0.000000237 -0.000000001 -0.000000025 6 1 -0.000000015 0.000000023 0.000000026 7 1 -0.000000092 -0.000000063 0.000000322 8 1 0.000000053 0.000000093 0.000000068 9 8 0.000000101 0.000000700 0.000000727 10 16 -0.000001725 -0.000008600 0.000003305 11 8 -0.000002383 0.000008282 0.000001874 12 6 -0.000002171 0.000001169 -0.000003407 13 6 -0.000006683 -0.000006742 0.000002309 14 6 0.000003429 0.000002594 -0.000001723 15 1 0.000000160 0.000000438 -0.000001142 16 1 -0.000000684 -0.000000599 -0.000000139 17 6 0.000013344 0.000001133 -0.000005114 18 1 -0.000003520 0.000001630 -0.000000038 19 1 -0.000001197 -0.000000408 0.000001593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013344 RMS 0.000003100 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 0.2658 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 -2.819835 0.158233 -0.745910 2 6 0 -1.974564 1.182713 -0.477671 3 6 0 -1.468758 -1.391551 0.562255 4 6 0 -2.557640 -1.160311 -0.210930 5 1 0 -3.703128 0.290518 -1.366793 6 1 0 -2.148617 2.180967 -0.880127 7 1 0 -1.256587 -2.383484 0.959885 8 1 0 -3.261445 -1.956171 -0.455307 9 8 0 1.773666 -1.370120 -1.137943 10 16 0 2.019331 -0.269598 -0.262584 11 8 0 1.709890 1.146735 -0.421324 12 6 0 -0.531105 -0.325713 0.897357 13 6 0 -0.802492 1.003922 0.370012 14 6 0 0.648369 -0.611725 1.552422 15 1 0 0.876523 -1.619030 1.878049 16 1 0 1.201886 0.136505 2.108469 17 6 0 0.104820 2.022255 0.533004 18 1 0 0.039859 2.945228 -0.031143 19 1 0 0.842583 2.051348 1.328495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354988 0.000000 3 C 2.436911 2.822077 0.000000 4 C 1.446896 2.429174 1.355342 0.000000 5 H 1.087751 2.138804 3.397498 2.180153 0.000000 6 H 2.135415 1.090310 3.912232 3.432092 2.495424 7 H 3.437122 3.911498 1.089522 2.135345 4.306888 8 H 2.179490 3.392515 2.137278 1.090164 2.464448 9 O 4.856933 4.582810 3.661208 4.434364 5.727596 10 S 4.882025 4.255193 3.755782 4.663121 5.854873 11 O 4.647676 3.685060 4.184987 4.855773 5.561275 12 C 2.858814 2.499925 1.458594 2.455951 3.945611 13 C 2.455635 1.457493 2.493823 2.846391 3.455304 14 C 4.231265 3.771082 2.463896 3.699844 5.317084 15 H 4.868972 4.639814 2.698778 4.045705 5.928623 16 H 4.931753 4.227589 3.443554 4.603843 6.013346 17 C 3.696458 2.459701 3.759131 4.215548 4.594410 18 H 4.056609 2.713623 4.629870 4.861560 4.779267 19 H 4.615229 3.457323 4.216985 4.924032 5.570331 6 7 8 9 10 6 H 0.000000 7 H 5.001557 0.000000 8 H 4.305202 2.490948 0.000000 9 O 5.297263 3.822333 5.114860 0.000000 10 S 4.874261 4.085901 5.546915 1.427499 0.000000 11 O 4.020972 4.813540 5.860320 2.617664 1.458407 12 C 3.472642 2.182809 3.455843 3.247338 2.802380 13 C 2.181820 3.468237 3.935702 3.813999 3.159859 14 C 4.641073 2.668162 4.596211 3.013224 2.300181 15 H 5.585605 2.444908 4.762457 3.156427 2.776561 16 H 4.933296 3.703198 5.556398 3.624368 2.540675 17 C 2.664603 4.631003 5.304373 4.133438 3.090453 18 H 2.468663 5.572978 5.924714 4.780514 3.782456 19 H 3.720496 4.920378 6.007096 4.319337 3.050091 11 12 13 14 15 11 O 0.000000 12 C 2.988157 0.000000 13 C 2.637928 1.455910 0.000000 14 C 2.848628 1.379156 2.472530 0.000000 15 H 3.692028 2.148451 3.460223 1.082936 0.000000 16 H 2.771008 2.164184 2.791447 1.084167 1.800238 17 C 2.062408 2.459697 1.373602 2.876197 3.957730 18 H 2.485120 3.447777 2.153869 3.940796 5.017716 19 H 2.152304 2.779086 2.173030 2.679518 3.711446 16 17 18 19 16 H 0.000000 17 C 2.691040 0.000000 18 H 3.717146 1.083679 0.000000 19 H 2.098590 1.085333 1.814388 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): 1.6663208 0.8141301 0.6909954 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 341.4291471289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.078132 0.017441 0.037564 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558013857506E-02 A.U. after 15 cycles NFock= 14 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=1.41D-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=8.89D-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 -0.000027186 -0.000193196 0.000126568 2 6 0.000409415 0.000044898 0.000201155 3 6 0.000201809 0.000173102 0.000189817 4 6 -0.000147761 0.000237128 -0.000062436 5 1 0.000003515 0.000014427 0.000013775 6 1 0.000022949 -0.000003728 0.000007282 7 1 0.000001921 0.000008186 0.000005300 8 1 0.000001680 0.000005633 0.000007688 9 8 -0.000261035 0.000301934 0.000125550 10 16 -0.001203157 -0.000235610 0.001945237 11 8 -0.002414101 0.001284299 0.001139380 12 6 -0.000353538 0.000148518 -0.000567021 13 6 -0.000165874 -0.000779778 -0.000283772 14 6 0.001602669 0.000015988 -0.001419771 15 1 0.000040813 -0.000008067 -0.000074019 16 1 -0.000097857 -0.000089842 0.000043160 17 6 0.002420987 -0.000868996 -0.001286938 18 1 0.000153473 -0.000118362 -0.000119351 19 1 -0.000188723 0.000063465 0.000008397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002420987 RMS 0.000711456 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 = 0.071726843 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.26571 # 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 -2.819799 0.157605 -0.744925 2 6 0 -1.972094 1.182522 -0.476396 3 6 0 -1.468003 -1.390267 0.563290 4 6 0 -2.558292 -1.158952 -0.210984 5 1 0 -3.702968 0.292174 -1.365371 6 1 0 -2.146392 2.180677 -0.878775 7 1 0 -1.256366 -2.382340 0.960596 8 1 0 -3.261281 -1.955858 -0.454536 9 8 0 1.771935 -1.368223 -1.137213 10 16 0 2.015236 -0.269431 -0.256188 11 8 0 1.694263 1.153363 -0.413445 12 6 0 -0.531935 -0.325130 0.893799 13 6 0 -0.801689 0.999511 0.367852 14 6 0 0.660080 -0.611502 1.539009 15 1 0 0.882698 -1.619418 1.867429 16 1 0 1.198114 0.134298 2.113699 17 6 0 0.122821 2.013107 0.521250 18 1 0 0.060549 2.932551 -0.049711 19 1 0 0.837552 2.053336 1.337803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356895 0.000000 3 C 2.436121 2.820336 0.000000 4 C 1.444577 2.428285 1.357106 0.000000 5 H 1.087681 2.139841 3.397854 2.179142 0.000000 6 H 2.136402 1.090231 3.910423 3.430558 2.495225 7 H 3.435760 3.909661 1.089427 2.136420 4.306856 8 H 2.178522 3.392920 2.138156 1.090216 2.465432 9 O 4.854489 4.578290 3.659153 4.433121 5.725692 10 S 4.878400 4.249172 3.749770 4.659448 5.851799 11 O 4.634454 3.667014 4.174205 4.844793 5.547785 12 C 2.855305 2.494896 1.456014 2.453961 3.942127 13 C 2.453537 1.454680 2.488616 2.842476 3.452797 14 C 4.232900 3.769446 2.467233 3.704065 5.318670 15 H 4.867308 4.636186 2.697977 4.046263 5.927353 16 H 4.931115 4.225824 3.440384 4.602959 6.012442 17 C 3.702040 2.464516 3.757052 4.217403 4.599741 18 H 4.059563 2.715935 4.625905 4.860528 4.781905 19 H 4.616033 3.455973 4.215905 4.924357 5.570024 6 7 8 9 10 6 H 0.000000 7 H 4.999656 0.000000 8 H 4.305099 2.490817 0.000000 9 O 5.292899 3.820974 5.113182 0.000000 10 S 4.869271 4.080236 5.543015 1.429246 0.000000 11 O 4.002816 4.805767 5.850330 2.624552 1.467003 12 C 3.468077 2.182058 3.453493 3.243590 2.795292 13 C 2.181160 3.463379 3.931936 3.807221 3.151937 14 C 4.638775 2.672675 4.599847 2.995165 2.275125 15 H 5.581912 2.445402 4.762067 3.143520 2.759503 16 H 4.932372 3.699674 5.554349 3.627019 2.539104 17 C 2.671606 4.627649 5.306316 4.111384 3.065229 18 H 2.474520 5.568038 5.924101 4.754804 3.757143 19 H 3.719322 4.919552 6.007208 4.325026 3.053358 11 12 13 14 15 11 O 0.000000 12 C 2.975028 0.000000 13 C 2.619899 1.450538 0.000000 14 C 2.827784 1.385354 2.470576 0.000000 15 H 3.680942 2.150424 3.456108 1.083195 0.000000 16 H 2.769677 2.166172 2.792094 1.084420 1.798793 17 C 2.020457 2.456593 1.380444 2.865843 3.947765 18 H 2.442710 3.442925 2.157418 3.929858 5.007172 19 H 2.147272 2.780240 2.176801 2.678310 3.711019 16 17 18 19 16 H 0.000000 17 C 2.687391 0.000000 18 H 3.715456 1.084090 0.000000 19 H 2.101125 1.085918 1.817126 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): 1.6745768 0.8172393 0.6928877 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 341.7623547676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= 0.000219 -0.000118 -0.000108 Rot= 1.000000 0.000021 -0.000001 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620494179907E-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=8.10D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-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=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.65D-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 -0.000044957 -0.000358470 0.000292408 2 6 0.000832804 0.000042826 0.000469387 3 6 0.000359174 0.000408727 0.000397010 4 6 -0.000292299 0.000485200 -0.000111599 5 1 0.000005713 0.000036304 0.000029640 6 1 0.000051591 -0.000007592 0.000027564 7 1 0.000005788 0.000023791 0.000013638 8 1 0.000006973 0.000008661 0.000014727 9 8 -0.000644415 0.000669398 0.000281476 10 16 -0.002929967 -0.000326441 0.004750363 11 8 -0.005982436 0.003002952 0.002958732 12 6 -0.000606702 0.000240496 -0.001199456 13 6 -0.000143485 -0.001575854 -0.000675971 14 6 0.003644414 0.000088844 -0.003619669 15 1 0.000121385 -0.000008259 -0.000213911 16 1 -0.000170986 -0.000135118 0.000109690 17 6 0.005657550 -0.002424058 -0.003255967 18 1 0.000436370 -0.000272764 -0.000374673 19 1 -0.000306514 0.000101357 0.000106610 ------------------------------------------------------------------- Cartesian Forces: Max 0.005982436 RMS 0.001716943 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 = 0.000004400 at pt 68 Maximum DWI gradient std dev = 0.039627088 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.53135 # 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 -2.819868 0.156674 -0.743955 2 6 0 -1.969666 1.182437 -0.474867 3 6 0 -1.467157 -1.388893 0.564452 4 6 0 -2.559091 -1.157493 -0.211222 5 1 0 -3.702682 0.293686 -1.364271 6 1 0 -2.144344 2.180333 -0.877479 7 1 0 -1.256057 -2.381222 0.961118 8 1 0 -3.260944 -1.955697 -0.454020 9 8 0 1.770248 -1.366732 -1.136613 10 16 0 2.011496 -0.269666 -0.250054 11 8 0 1.678767 1.161009 -0.405600 12 6 0 -0.533372 -0.324422 0.890085 13 6 0 -0.801473 0.994793 0.365696 14 6 0 0.671882 -0.611099 1.526063 15 1 0 0.887704 -1.619534 1.858346 16 1 0 1.193142 0.131813 2.120069 17 6 0 0.141444 2.004048 0.509552 18 1 0 0.079267 2.920968 -0.066425 19 1 0 0.830812 2.056698 1.347732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359207 0.000000 3 C 2.435269 2.818588 0.000000 4 C 1.441820 2.427386 1.359241 0.000000 5 H 1.087623 2.141089 3.398325 2.177899 0.000000 6 H 2.137605 1.090140 3.908595 3.428847 2.494958 7 H 3.434195 3.907807 1.089323 2.137707 4.306802 8 H 2.177320 3.393482 2.139211 1.090265 2.466458 9 O 4.852228 4.574180 3.657171 4.432077 5.723790 10 S 4.875222 4.243677 3.743944 4.656180 5.848989 11 O 4.621785 3.649153 4.164113 4.834529 5.534554 12 C 2.851246 2.489308 1.452958 2.451615 3.938109 13 C 2.451059 1.451355 2.482860 2.838026 3.449833 14 C 4.234947 3.768059 2.470859 3.708893 5.320665 15 H 4.865489 4.632439 2.696800 4.046849 5.925986 16 H 4.930264 4.223844 3.436521 4.601791 6.011316 17 C 3.708563 2.470002 3.755351 4.219922 4.605850 18 H 4.062678 2.717984 4.622157 4.859603 4.784365 19 H 4.616570 3.453820 4.215007 4.924714 5.569177 6 7 8 9 10 6 H 0.000000 7 H 4.997727 0.000000 8 H 4.304980 2.490635 0.000000 9 O 5.288936 3.819448 5.111332 0.000000 10 S 4.864891 4.074618 5.539218 1.430993 0.000000 11 O 3.984704 4.798803 5.840971 2.632911 1.477069 12 C 3.463136 2.181225 3.450699 3.240460 2.789134 13 C 2.180434 3.458128 3.927636 3.800984 3.144964 14 C 4.636835 2.677582 4.603889 2.977789 2.250718 15 H 5.578265 2.445588 4.761442 3.132502 2.744158 16 H 4.931586 3.695550 5.551803 3.631070 2.539365 17 C 2.679507 4.624664 5.308888 4.089624 3.040374 18 H 2.480080 5.563466 5.923605 4.731711 3.734619 19 H 3.717312 4.919312 6.007337 4.332941 3.059232 11 12 13 14 15 11 O 0.000000 12 C 2.962915 0.000000 13 C 2.602713 1.444711 0.000000 14 C 2.808114 1.392584 2.469031 0.000000 15 H 3.671873 2.152743 3.451960 1.083482 0.000000 16 H 2.770213 2.168378 2.793035 1.084654 1.796944 17 C 1.977772 2.453968 1.388662 2.855461 3.937829 18 H 2.402269 3.438429 2.161616 3.919529 4.997447 19 H 2.143702 2.782117 2.180915 2.678470 3.711960 16 17 18 19 16 H 0.000000 17 C 2.684231 0.000000 18 H 3.714951 1.084600 0.000000 19 H 2.105462 1.086529 1.819786 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): 1.6822942 0.8201679 0.6946180 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 342.0697270579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000008 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746638029887E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=8.42D-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=7.83D-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 -0.000096849 -0.000664931 0.000511500 2 6 0.001369717 0.000058206 0.000917868 3 6 0.000577199 0.000759969 0.000706258 4 6 -0.000529111 0.000842164 -0.000225050 5 1 0.000014019 0.000062269 0.000040331 6 1 0.000086977 -0.000015568 0.000053635 7 1 0.000014003 0.000045092 0.000019367 8 1 0.000019478 0.000007965 0.000017395 9 8 -0.001156383 0.000964133 0.000421158 10 16 -0.004950879 -0.000777702 0.008353530 11 8 -0.010794244 0.005811496 0.005438433 12 6 -0.001081421 0.000371260 -0.002074443 13 6 -0.000248234 -0.002680770 -0.001198436 14 6 0.006373895 0.000264371 -0.006505555 15 1 0.000196832 -0.000001858 -0.000364259 16 1 -0.000293139 -0.000189525 0.000243171 17 6 0.010225895 -0.004577509 -0.005971865 18 1 0.000759824 -0.000468400 -0.000661783 19 1 -0.000487579 0.000189337 0.000278745 ------------------------------------------------------------------- Cartesian Forces: Max 0.010794244 RMS 0.003088034 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 = 0.000004739 at pt 68 Maximum DWI gradient std dev = 0.017395601 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.79704 # 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 -2.820032 0.155472 -0.742996 2 6 0 -1.967274 1.182473 -0.473113 3 6 0 -1.466223 -1.387460 0.565729 4 6 0 -2.560035 -1.155950 -0.211619 5 1 0 -3.702277 0.295075 -1.363472 6 1 0 -2.142462 2.179956 -0.876251 7 1 0 -1.255709 -2.380164 0.961480 8 1 0 -3.260467 -1.955666 -0.453717 9 8 0 1.768595 -1.365565 -1.136106 10 16 0 2.008085 -0.270255 -0.244161 11 8 0 1.663401 1.169545 -0.397796 12 6 0 -0.535311 -0.323719 0.886264 13 6 0 -0.801771 0.989894 0.363497 14 6 0 0.683674 -0.610567 1.513614 15 1 0 0.891841 -1.619466 1.850441 16 1 0 1.187298 0.129088 2.127086 17 6 0 0.160592 1.995091 0.497914 18 1 0 0.096171 2.910460 -0.081417 19 1 0 0.822658 2.061175 1.357763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361898 0.000000 3 C 2.434378 2.816878 0.000000 4 C 1.438675 2.426513 1.361724 0.000000 5 H 1.087583 2.142534 3.398923 2.176454 0.000000 6 H 2.139018 1.090039 3.906797 3.427006 2.494632 7 H 3.432462 3.905991 1.089218 2.139189 4.306739 8 H 2.175906 3.394207 2.140429 1.090303 2.467526 9 O 4.850112 4.570424 3.655239 4.431214 5.721876 10 S 4.872452 4.238669 3.738300 4.653304 5.846425 11 O 4.609629 3.631479 4.154660 4.824935 5.521569 12 C 2.846764 2.483352 1.449443 2.448972 3.933687 13 C 2.448258 1.447550 2.476733 2.833178 3.446467 14 C 4.237341 3.766909 2.474694 3.714233 5.323005 15 H 4.863570 4.628639 2.695325 4.047516 5.924578 16 H 4.929175 4.221609 3.432045 4.600366 6.009950 17 C 3.715935 2.476096 3.754034 4.223068 4.612653 18 H 4.065942 2.719773 4.618657 4.858813 4.786660 19 H 4.616718 3.450788 4.214188 4.924983 5.567698 6 7 8 9 10 6 H 0.000000 7 H 4.995827 0.000000 8 H 4.304862 2.490388 0.000000 9 O 5.285321 3.817812 5.109338 0.000000 10 S 4.861082 4.069108 5.535536 1.432698 0.000000 11 O 3.966666 4.792627 5.832198 2.642528 1.488434 12 C 3.458003 2.180275 3.447503 3.237809 2.783807 13 C 2.179604 3.452671 3.922926 3.795231 3.138872 14 C 4.635248 2.682822 4.608246 2.961096 2.227027 15 H 5.574715 2.445585 4.760654 3.122919 2.730152 16 H 4.930862 3.690972 5.548816 3.635975 2.540862 17 C 2.688226 4.622084 5.312035 4.068133 3.015908 18 H 2.485331 5.559309 5.923242 4.711025 3.714680 19 H 3.714412 4.919568 6.007360 4.342433 3.067078 11 12 13 14 15 11 O 0.000000 12 C 2.951776 0.000000 13 C 2.586293 1.438703 0.000000 14 C 2.789651 1.400634 2.467953 0.000000 15 H 3.664486 2.155309 3.447910 1.083818 0.000000 16 H 2.772049 2.170727 2.794214 1.084931 1.794789 17 C 1.934491 2.451933 1.398081 2.845121 3.927986 18 H 2.363702 3.434398 2.166292 3.909849 4.988526 19 H 2.140991 2.784620 2.185172 2.679890 3.714113 16 17 18 19 16 H 0.000000 17 C 2.681473 0.000000 18 H 3.715384 1.085207 0.000000 19 H 2.111346 1.087216 1.822171 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): 1.6894931 0.8229276 0.6961931 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 342.3544292325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= 0.000107 -0.000074 -0.000029 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955364043102E-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=1.26D-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=2.58D-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=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-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 -0.000189991 -0.001136772 0.000786667 2 6 0.002008429 0.000126934 0.001547518 3 6 0.000867138 0.001201800 0.001130488 4 6 -0.000878544 0.001314122 -0.000410827 5 1 0.000029069 0.000091141 0.000043634 6 1 0.000126790 -0.000026893 0.000081284 7 1 0.000024423 0.000068272 0.000020589 8 1 0.000039344 0.000002908 0.000014740 9 8 -0.001786669 0.001165242 0.000541165 10 16 -0.007098152 -0.001736786 0.012606689 11 8 -0.016709867 0.009825569 0.008468538 12 6 -0.001802534 0.000461464 -0.003169575 13 6 -0.000521311 -0.004034372 -0.001891929 14 6 0.009694132 0.000506331 -0.009886256 15 1 0.000263322 0.000007648 -0.000513990 16 1 -0.000465276 -0.000262127 0.000429891 17 6 0.016058335 -0.007237497 -0.009345545 18 1 0.001091666 -0.000677064 -0.000950294 19 1 -0.000750303 0.000340079 0.000497212 ------------------------------------------------------------------- Cartesian Forces: Max 0.016709867 RMS 0.004787968 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 = 0.000003860 at pt 69 Maximum DWI gradient std dev = 0.009317177 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.06276 # 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 -2.820270 0.154059 -0.742035 2 6 0 -1.964920 1.182629 -0.471182 3 6 0 -1.465222 -1.386003 0.567104 4 6 0 -2.561110 -1.154346 -0.212129 5 1 0 -3.701772 0.296372 -1.362928 6 1 0 -2.140709 2.179568 -0.875110 7 1 0 -1.255365 -2.379194 0.961710 8 1 0 -3.259878 -1.955736 -0.453578 9 8 0 1.766957 -1.364639 -1.135665 10 16 0 2.004953 -0.271140 -0.238454 11 8 0 1.648127 1.178851 -0.390040 12 6 0 -0.537567 -0.323162 0.882409 13 6 0 -0.802427 0.984994 0.361193 14 6 0 0.695349 -0.609965 1.501625 15 1 0 0.895400 -1.619314 1.843332 16 1 0 1.180922 0.126138 2.134294 17 6 0 0.180138 1.986182 0.486316 18 1 0 0.111501 2.900904 -0.094889 19 1 0 0.813350 2.066530 1.367431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364896 0.000000 3 C 2.433474 2.815246 0.000000 4 C 1.435232 2.425697 1.364492 0.000000 5 H 1.087569 2.144136 3.399642 2.174863 0.000000 6 H 2.140607 1.089929 3.905069 3.425093 2.494256 7 H 3.430605 3.904259 1.089120 2.140822 4.306681 8 H 2.174328 3.395080 2.141770 1.090322 2.468639 9 O 4.848097 4.566948 3.653336 4.430497 5.719930 10 S 4.870027 4.234087 3.732822 4.650771 5.844075 11 O 4.597899 3.613960 4.145787 4.815926 5.508784 12 C 2.842058 2.477287 1.445543 2.446141 3.929065 13 C 2.445251 1.443363 2.470491 2.828151 3.442817 14 C 4.239967 3.765952 2.478635 3.719923 5.325578 15 H 4.861603 4.624856 2.693646 4.048280 5.923170 16 H 4.927838 4.219124 3.427059 4.598711 6.008348 17 C 3.723972 2.482694 3.753048 4.226722 4.619998 18 H 4.069304 2.721321 4.615395 4.858153 4.788796 19 H 4.616339 3.446819 4.213360 4.925041 5.565487 6 7 8 9 10 6 H 0.000000 7 H 4.994002 0.000000 8 H 4.304761 2.490067 0.000000 9 O 5.281964 3.816115 5.107221 0.000000 10 S 4.857758 4.063737 5.531961 1.434354 0.000000 11 O 3.948671 4.787189 5.823933 2.653191 1.500925 12 C 3.452911 2.179172 3.444001 3.235449 2.779109 13 C 2.178635 3.447251 3.918011 3.789868 3.133502 14 C 4.633960 2.688301 4.612781 2.945025 2.204028 15 H 5.571300 2.445499 4.759760 3.114306 2.717079 16 H 4.930144 3.686073 5.545448 3.641221 2.542989 17 C 2.697630 4.619868 5.315621 4.046829 2.991779 18 H 2.490285 5.555553 5.922990 4.692399 3.696976 19 H 3.710557 4.920229 6.007153 4.352905 3.076277 11 12 13 14 15 11 O 0.000000 12 C 2.941501 0.000000 13 C 2.570437 1.432860 0.000000 14 C 2.772372 1.409173 2.467350 0.000000 15 H 3.658453 2.157957 3.444093 1.084236 0.000000 16 H 2.774662 2.173084 2.795568 1.085311 1.792423 17 C 1.890707 2.450522 1.408356 2.834833 3.918251 18 H 2.326757 3.430890 2.171172 3.900762 4.980318 19 H 2.138581 2.787624 2.189286 2.682454 3.717345 16 17 18 19 16 H 0.000000 17 C 2.679024 0.000000 18 H 3.716484 1.085922 0.000000 19 H 2.118563 1.088016 1.824049 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): 1.6962243 0.8255469 0.6976316 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 342.6214022196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126058931812E-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=9.97D-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=7.63D-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=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-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 -0.000315894 -0.001716495 0.001102888 2 6 0.002683246 0.000265603 0.002294432 3 6 0.001198013 0.001668569 0.001635292 4 6 -0.001317954 0.001847430 -0.000637029 5 1 0.000049884 0.000121391 0.000039664 6 1 0.000166787 -0.000038769 0.000106744 7 1 0.000032452 0.000088268 0.000017904 8 1 0.000063973 -0.000006187 0.000007749 9 8 -0.002495163 0.001309403 0.000657078 10 16 -0.009182600 -0.003116882 0.017171112 11 8 -0.023215145 0.014707359 0.011769154 12 6 -0.002624202 0.000382070 -0.004351315 13 6 -0.000879601 -0.005399172 -0.002763236 14 6 0.013224018 0.000759233 -0.013416138 15 1 0.000328850 0.000015000 -0.000665271 16 1 -0.000656673 -0.000350050 0.000621514 17 6 0.022610488 -0.010199050 -0.013085785 18 1 0.001398410 -0.000872760 -0.001209513 19 1 -0.001068890 0.000535039 0.000704755 ------------------------------------------------------------------- Cartesian Forces: Max 0.023215145 RMS 0.006666749 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 = 0.000001568 at pt 71 Maximum DWI gradient std dev = 0.005944664 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.32848 # 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 -2.820560 0.152518 -0.741060 2 6 0 -1.962618 1.182894 -0.469131 3 6 0 -1.464191 -1.384560 0.568552 4 6 0 -2.562288 -1.152719 -0.212698 5 1 0 -3.701186 0.297617 -1.362578 6 1 0 -2.139054 2.179188 -0.874052 7 1 0 -1.255068 -2.378328 0.961848 8 1 0 -3.259211 -1.955884 -0.453553 9 8 0 1.765309 -1.363859 -1.135261 10 16 0 2.002029 -0.272247 -0.232857 11 8 0 1.632893 1.188785 -0.382321 12 6 0 -0.539923 -0.322878 0.878590 13 6 0 -0.803241 0.980280 0.358728 14 6 0 0.706810 -0.609341 1.489994 15 1 0 0.898696 -1.619164 1.836611 16 1 0 1.174366 0.122990 2.141251 17 6 0 0.199949 1.977219 0.474711 18 1 0 0.125561 2.892107 -0.107104 19 1 0 0.803201 2.072489 1.376303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368096 0.000000 3 C 2.432578 2.813723 0.000000 4 C 1.431613 2.424964 1.367450 0.000000 5 H 1.087584 2.145829 3.400460 2.173197 0.000000 6 H 2.142318 1.089813 3.903440 3.423174 2.493837 7 H 3.428680 3.902644 1.089031 2.142545 4.306638 8 H 2.172656 3.396075 2.143177 1.090315 2.469804 9 O 4.846132 4.563674 3.651449 4.429876 5.717932 10 S 4.867861 4.229857 3.727489 4.648508 5.841890 11 O 4.586479 3.596564 4.137414 4.807386 5.496133 12 C 2.837354 2.471389 1.441376 2.443257 3.924466 13 C 2.442192 1.438943 2.464416 2.823200 3.439042 14 C 4.242685 3.765119 2.482592 3.725778 5.328242 15 H 4.859642 4.621157 2.691886 4.049155 5.921805 16 H 4.926259 4.216415 3.421706 4.596856 6.006523 17 C 3.732440 2.489675 3.752296 4.230720 4.627693 18 H 4.072699 2.722676 4.612343 4.857602 4.790781 19 H 4.615318 3.441911 4.212447 4.924774 5.562476 6 7 8 9 10 6 H 0.000000 7 H 4.992285 0.000000 8 H 4.304694 2.489660 0.000000 9 O 5.278774 3.814406 5.105000 0.000000 10 S 4.854816 4.058519 5.528471 1.435961 0.000000 11 O 3.930684 4.782406 5.816073 2.664666 1.514337 12 C 3.448087 2.177898 3.440326 3.233161 2.774779 13 C 2.177504 3.442114 3.913138 3.784764 3.128632 14 C 4.632877 2.693923 4.617345 2.929451 2.181615 15 H 5.568043 2.445454 4.758826 3.106159 2.704483 16 H 4.929376 3.680996 5.541780 3.646294 2.545118 17 C 2.707561 4.617918 5.319470 4.025564 2.967869 18 H 2.494984 5.552143 5.922814 4.675374 3.681044 19 H 3.705717 4.921181 6.006609 4.363724 3.086158 11 12 13 14 15 11 O 0.000000 12 C 2.931920 0.000000 13 C 2.554874 1.427520 0.000000 14 C 2.756167 1.417822 2.467166 0.000000 15 H 3.653394 2.160506 3.440616 1.084761 0.000000 16 H 2.777514 2.175292 2.797009 1.085842 1.789944 17 C 1.846473 2.449688 1.419059 2.824535 3.908579 18 H 2.291091 3.427914 2.175950 3.892135 4.972659 19 H 2.135903 2.790964 2.192951 2.685969 3.721466 16 17 18 19 16 H 0.000000 17 C 2.676753 0.000000 18 H 3.717943 1.086767 0.000000 19 H 2.126842 1.088971 1.825230 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): 1.7025859 0.8280659 0.6989614 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 342.8773479345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166546494476E-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=6.26D-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=8.97D-05 Max=9.14D-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=7.24D-07 Max=5.92D-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 -0.000450249 -0.002275216 0.001430868 2 6 0.003285394 0.000460239 0.003041113 3 6 0.001497531 0.002068747 0.002145200 4 6 -0.001781857 0.002344091 -0.000838771 5 1 0.000073632 0.000151242 0.000031210 6 1 0.000201800 -0.000047479 0.000127610 7 1 0.000033040 0.000100415 0.000013795 8 1 0.000088595 -0.000017768 -0.000001013 9 8 -0.003222036 0.001463205 0.000786520 10 16 -0.011042248 -0.004647697 0.021616632 11 8 -0.029522159 0.019772189 0.014933878 12 6 -0.003280088 0.000035399 -0.005424959 13 6 -0.001126017 -0.006457122 -0.003762336 14 6 0.016428052 0.000965304 -0.016701376 15 1 0.000404019 0.000015649 -0.000822891 16 1 -0.000822517 -0.000443477 0.000758716 17 6 0.028976329 -0.013187187 -0.016755124 18 1 0.001648268 -0.001034588 -0.001413736 19 1 -0.001389489 0.000734054 0.000834666 ------------------------------------------------------------------- Cartesian Forces: Max 0.029522159 RMS 0.008491811 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 = 0.000003303 at pt 27 Maximum DWI gradient std dev = 0.004624164 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.59422 # 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 -2.820882 0.150934 -0.740060 2 6 0 -1.960389 1.183251 -0.467006 3 6 0 -1.463172 -1.383165 0.570046 4 6 0 -2.563540 -1.151104 -0.213274 5 1 0 -3.700535 0.298849 -1.362363 6 1 0 -2.137473 2.178838 -0.873054 7 1 0 -1.254861 -2.377575 0.961936 8 1 0 -3.258496 -1.956088 -0.453597 9 8 0 1.763627 -1.363130 -1.134860 10 16 0 1.999238 -0.273508 -0.227284 11 8 0 1.617657 1.199206 -0.374627 12 6 0 -0.542174 -0.322949 0.874855 13 6 0 -0.804008 0.975893 0.356061 14 6 0 0.717992 -0.608728 1.478595 15 1 0 0.902011 -1.619078 1.829916 16 1 0 1.167933 0.119675 2.147590 17 6 0 0.219893 1.968093 0.463052 18 1 0 0.138624 2.883875 -0.118328 19 1 0 0.792530 2.078782 1.384027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371381 0.000000 3 C 2.431710 2.812329 0.000000 4 C 1.427946 2.424332 1.370493 0.000000 5 H 1.087625 2.147543 3.401348 2.171526 0.000000 6 H 2.144092 1.089691 3.901933 3.421309 2.493380 7 H 3.426743 3.901170 1.088955 2.144293 4.306615 8 H 2.170969 3.397162 2.144592 1.090284 2.471031 9 O 4.844170 4.560524 3.649567 4.429295 5.715855 10 S 4.865866 4.225904 3.722279 4.646431 5.839812 11 O 4.575265 3.579274 4.129474 4.799209 5.483560 12 C 2.832848 2.465880 1.437082 2.440448 3.920080 13 C 2.439226 1.434452 2.458748 2.818548 3.435293 14 C 4.245367 3.764342 2.486501 3.731627 5.330864 15 H 4.857741 4.617599 2.690170 4.050144 5.920516 16 H 4.924444 4.213515 3.416122 4.594829 6.004487 17 C 3.741105 2.496921 3.751678 4.234892 4.635545 18 H 4.076051 2.723885 4.609473 4.857135 4.792611 19 H 4.613577 3.436111 4.211393 4.924098 5.558638 6 7 8 9 10 6 H 0.000000 7 H 4.990701 0.000000 8 H 4.304678 2.489164 0.000000 9 O 5.275667 3.812732 5.102690 0.000000 10 S 4.852154 4.053456 5.525040 1.437526 0.000000 11 O 3.912686 4.778193 5.808527 2.676720 1.528463 12 C 3.443705 2.176464 3.436617 3.230735 2.770547 13 C 2.176219 3.437456 3.908526 3.779765 3.124017 14 C 4.631896 2.699612 4.621817 2.914210 2.159627 15 H 5.564950 2.445568 4.757922 3.098030 2.691939 16 H 4.928505 3.675863 5.537892 3.650759 2.546702 17 C 2.717861 4.616126 5.323405 4.004183 2.944046 18 H 2.499462 5.549020 5.922674 4.659509 3.666445 19 H 3.699912 4.922305 6.005652 4.374309 3.096084 11 12 13 14 15 11 O 0.000000 12 C 2.922847 0.000000 13 C 2.539338 1.422918 0.000000 14 C 2.740886 1.426250 2.467304 0.000000 15 H 3.648956 2.162812 3.437531 1.085401 0.000000 16 H 2.780147 2.177209 2.798435 1.086542 1.787426 17 C 1.801842 2.449327 1.429784 2.814150 3.898897 18 H 2.256399 3.425437 2.180365 3.883826 4.965379 19 H 2.132452 2.794459 2.195908 2.690206 3.726254 16 17 18 19 16 H 0.000000 17 C 2.674528 0.000000 18 H 3.719498 1.087778 0.000000 19 H 2.135897 1.090119 1.825606 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): 1.7086956 0.8305262 0.7002121 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 343.1291626508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= 0.000025 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216016234419E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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=9.04D-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=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-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=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.52D-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 -0.000565769 -0.002679321 0.001740398 2 6 0.003718512 0.000676469 0.003668387 3 6 0.001691711 0.002323407 0.002579684 4 6 -0.002194415 0.002712321 -0.000951714 5 1 0.000096608 0.000179049 0.000022620 6 1 0.000227580 -0.000050050 0.000143697 7 1 0.000022944 0.000102349 0.000011625 8 1 0.000108062 -0.000029465 -0.000008380 9 8 -0.003908974 0.001695304 0.000944651 10 16 -0.012586152 -0.006023188 0.025571798 11 8 -0.034830254 0.024264414 0.017555522 12 6 -0.003543014 -0.000572817 -0.006243571 13 6 -0.001072682 -0.006999894 -0.004797149 14 6 0.018866718 0.001079663 -0.019434982 15 1 0.000494686 0.000007047 -0.000986729 16 1 -0.000925179 -0.000530426 0.000801743 17 6 0.034236887 -0.015900460 -0.019913886 18 1 0.001816583 -0.001149230 -0.001547859 19 1 -0.001653853 0.000894828 0.000844144 ------------------------------------------------------------------- Cartesian Forces: Max 0.034830254 RMS 0.010034886 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 = 0.000005444 at pt 28 Maximum DWI gradient std dev = 0.003863894 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.85997 # 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 -2.821220 0.149379 -0.739022 2 6 0 -1.958248 1.183685 -0.464845 3 6 0 -1.462205 -1.381849 0.571565 4 6 0 -2.564843 -1.149530 -0.213810 5 1 0 -3.699832 0.300101 -1.362226 6 1 0 -2.135953 2.178538 -0.872086 7 1 0 -1.254782 -2.376939 0.962015 8 1 0 -3.257766 -1.956331 -0.453672 9 8 0 1.761884 -1.362369 -1.134435 10 16 0 1.996508 -0.274865 -0.221652 11 8 0 1.602409 1.209987 -0.366959 12 6 0 -0.544163 -0.323408 0.871213 13 6 0 -0.804556 0.971903 0.353158 14 6 0 0.728879 -0.608158 1.467289 15 1 0 0.905562 -1.619098 1.822960 16 1 0 1.161856 0.116208 2.153055 17 6 0 0.239843 1.958734 0.451305 18 1 0 0.150871 2.876064 -0.128780 19 1 0 0.781630 2.085172 1.390359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374657 0.000000 3 C 2.430888 2.811079 0.000000 4 C 1.424338 2.423813 1.373535 0.000000 5 H 1.087686 2.149216 3.402276 2.169905 0.000000 6 H 2.145876 1.089568 3.900567 3.419548 2.492886 7 H 3.424841 3.899850 1.088889 2.146009 4.306612 8 H 2.169334 3.398319 2.145969 1.090231 2.472323 9 O 4.842166 4.557425 3.647679 4.428704 5.713671 10 S 4.863964 4.222156 3.717163 4.644461 5.837789 11 O 4.564187 3.562099 4.121929 4.791322 5.471033 12 C 2.828670 2.460897 1.432789 2.437806 3.916026 13 C 2.436460 1.430030 2.453640 2.814346 3.431688 14 C 4.247925 3.763574 2.490335 3.737350 5.333345 15 H 4.855941 4.614223 2.688605 4.051252 5.919324 16 H 4.922408 4.210458 3.410422 4.592649 6.002252 17 C 3.749767 2.504323 3.751123 4.239098 4.643382 18 H 4.079281 2.724971 4.606768 4.856721 4.794256 19 H 4.611083 3.429488 4.210160 4.922960 5.553981 6 7 8 9 10 6 H 0.000000 7 H 4.989264 0.000000 8 H 4.304728 2.488579 0.000000 9 O 5.272569 3.811132 5.100306 0.000000 10 S 4.849689 4.048539 5.521644 1.439058 0.000000 11 O 3.894688 4.774489 5.801240 2.689139 1.543118 12 C 3.439858 2.174905 3.432987 3.227990 2.766174 13 C 2.174813 3.433388 3.904327 3.774702 3.119422 14 C 4.630941 2.705328 4.626122 2.899121 2.137870 15 H 5.562026 2.445943 4.757109 3.089560 2.679098 16 H 4.927497 3.670762 5.533850 3.654288 2.547316 17 C 2.728385 4.614411 5.327287 3.982575 2.920223 18 H 2.503719 5.546146 5.922534 4.644461 3.652856 19 H 3.693191 4.923504 6.004242 4.384179 3.105524 11 12 13 14 15 11 O 0.000000 12 C 2.914128 0.000000 13 C 2.523635 1.419160 0.000000 14 C 2.726384 1.434233 2.467651 0.000000 15 H 3.644868 2.164795 3.434838 1.086149 0.000000 16 H 2.782250 2.178734 2.799753 1.087405 1.784919 17 C 1.756919 2.449319 1.440222 2.803625 3.889152 18 H 2.222500 3.423402 2.184247 3.875736 4.958360 19 H 2.127861 2.797945 2.197985 2.694944 3.731504 16 17 18 19 16 H 0.000000 17 C 2.672258 0.000000 18 H 3.720977 1.088994 0.000000 19 H 2.145483 1.091486 1.825144 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): 1.7146678 0.8329643 0.7014091 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 343.3827764562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= 0.000019 -0.000039 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272425333757E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-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 -0.000644471 -0.002850058 0.002011936 2 6 0.003939912 0.000878947 0.004100840 3 6 0.001741583 0.002394561 0.002886636 4 6 -0.002502800 0.002905413 -0.000939920 5 1 0.000115409 0.000203649 0.000017997 6 1 0.000241981 -0.000045434 0.000156546 7 1 0.000001637 0.000094377 0.000014263 8 1 0.000118580 -0.000038742 -0.000011736 9 8 -0.004516984 0.002048251 0.001138681 10 16 -0.013784876 -0.007033876 0.028812793 11 8 -0.038531849 0.027603871 0.019322145 12 6 -0.003333340 -0.001339723 -0.006767504 13 6 -0.000644140 -0.007019586 -0.005770705 14 6 0.020346208 0.001076341 -0.021460124 15 1 0.000598397 -0.000011616 -0.001149541 16 1 -0.000948390 -0.000601663 0.000744221 17 6 0.037736371 -0.018045675 -0.022228591 18 1 0.001888178 -0.001209079 -0.001608865 19 1 -0.001821405 0.000990042 0.000730927 ------------------------------------------------------------------- Cartesian Forces: Max 0.038531849 RMS 0.011138078 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 = 0.000006602 at pt 28 Maximum DWI gradient std dev = 0.003245194 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.12572 # 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 -2.821562 0.147910 -0.737929 2 6 0 -1.956197 1.184183 -0.462670 3 6 0 -1.461316 -1.380635 0.573098 4 6 0 -2.566181 -1.148015 -0.214269 5 1 0 -3.699089 0.301404 -1.362110 6 1 0 -2.134484 2.178307 -0.871110 7 1 0 -1.254867 -2.376422 0.962125 8 1 0 -3.257053 -1.956596 -0.453745 9 8 0 1.760048 -1.361500 -1.133958 10 16 0 1.993772 -0.276279 -0.215869 11 8 0 1.587175 1.221019 -0.359347 12 6 0 -0.545785 -0.324253 0.867633 13 6 0 -0.804755 0.968307 0.349990 14 6 0 0.739507 -0.607658 1.455934 15 1 0 0.909520 -1.619265 1.815523 16 1 0 1.156290 0.112584 2.157487 17 6 0 0.259664 1.949125 0.439460 18 1 0 0.162381 2.868596 -0.138632 19 1 0 0.770731 2.091478 1.395159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377856 0.000000 3 C 2.430126 2.809984 0.000000 4 C 1.420866 2.423413 1.376512 0.000000 5 H 1.087757 2.150806 3.403221 2.168371 0.000000 6 H 2.147632 1.089445 3.899353 3.417926 2.492355 7 H 3.423006 3.898694 1.088832 2.147657 4.306628 8 H 2.167800 3.399529 2.147279 1.090163 2.473678 9 O 4.840073 4.554295 3.645764 4.428054 5.711346 10 S 4.862091 4.218544 3.712103 4.642532 5.835774 11 O 4.553224 3.545069 4.114772 4.783695 5.458554 12 C 2.824877 2.456491 1.428597 2.435385 3.912356 13 C 2.433954 1.425776 2.449159 2.810664 3.428297 14 C 4.250309 3.762785 2.494096 3.742878 5.335625 15 H 4.854276 4.611054 2.687271 4.052484 5.918243 16 H 4.920162 4.207270 3.404681 4.590330 5.999827 17 C 3.758268 2.511775 3.750590 4.243235 4.651061 18 H 4.082304 2.725916 4.604227 4.856330 4.795657 19 H 4.607830 3.422112 4.208728 4.921337 5.548531 6 7 8 9 10 6 H 0.000000 7 H 4.987989 0.000000 8 H 4.304855 2.487909 0.000000 9 O 5.269411 3.809638 5.097856 0.000000 10 S 4.847353 4.043752 5.518262 1.440562 0.000000 11 O 3.876731 4.771275 5.794194 2.701724 1.558142 12 C 3.436568 2.173275 3.429513 3.224766 2.761455 13 C 2.173330 3.429945 3.900617 3.769392 3.114634 14 C 4.629963 2.711070 4.630226 2.883977 2.116110 15 H 5.559272 2.446660 4.756438 3.080467 2.665665 16 H 4.926338 3.665749 5.529705 3.656645 2.546647 17 C 2.738989 4.612737 5.331019 3.960686 2.896379 18 H 2.507711 5.543507 5.922356 4.630002 3.640081 19 H 3.685619 4.924703 6.002366 4.392976 3.114084 11 12 13 14 15 11 O 0.000000 12 C 2.905660 0.000000 13 C 2.507658 1.416239 0.000000 14 C 2.712534 1.441662 2.468101 0.000000 15 H 3.640945 2.166440 3.432499 1.086995 0.000000 16 H 2.783656 2.179818 2.800893 1.088409 1.782452 17 C 1.711875 2.449556 1.450171 2.792956 3.879338 18 H 2.189352 3.421747 2.187510 3.867823 4.951548 19 H 2.121926 2.801295 2.199102 2.700001 3.737055 16 17 18 19 16 H 0.000000 17 C 2.669913 0.000000 18 H 3.722313 1.090450 0.000000 19 H 2.155417 1.093075 1.823874 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): 1.7206063 0.8354110 0.7025721 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 343.6428627219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333103549510E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=5.60D-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=4.28D-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 -0.000680974 -0.002773824 0.002238464 2 6 0.003959584 0.001042200 0.004314499 3 6 0.001648881 0.002285329 0.003049011 4 6 -0.002686224 0.002923985 -0.000798871 5 1 0.000127706 0.000224221 0.000020316 6 1 0.000244773 -0.000034251 0.000168351 7 1 -0.000029180 0.000078733 0.000023438 8 1 0.000118093 -0.000043461 -0.000009436 9 8 -0.005029901 0.002531348 0.001366333 10 16 -0.014629628 -0.007601537 0.031249176 11 8 -0.040245724 0.029449813 0.020029327 12 6 -0.002705730 -0.002130664 -0.007042206 13 6 0.000111738 -0.006652304 -0.006609049 14 6 0.020886250 0.000945439 -0.022741795 15 1 0.000706159 -0.000039637 -0.001300097 16 1 -0.000895864 -0.000652983 0.000605237 17 6 0.039120288 -0.019354386 -0.023486184 18 1 0.001856513 -0.001209941 -0.001601788 19 1 -0.001876758 0.001011922 0.000525275 ------------------------------------------------------------------- Cartesian Forces: Max 0.040245724 RMS 0.011719559 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 = 0.000007101 at pt 19 Maximum DWI gradient std dev = 0.002859626 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.39147 # 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 -2.821905 0.146570 -0.736758 2 6 0 -1.954226 1.184739 -0.460490 3 6 0 -1.460525 -1.379541 0.574643 4 6 0 -2.567551 -1.146564 -0.214617 5 1 0 -3.698316 0.302788 -1.361961 6 1 0 -2.133059 2.178161 -0.870081 7 1 0 -1.255154 -2.376026 0.962311 8 1 0 -3.256391 -1.956862 -0.453782 9 8 0 1.758076 -1.360444 -1.133400 10 16 0 1.990971 -0.277728 -0.209829 11 8 0 1.572024 1.232206 -0.351846 12 6 0 -0.546967 -0.325469 0.864046 13 6 0 -0.804506 0.965050 0.346510 14 6 0 0.749959 -0.607263 1.444361 15 1 0 0.914023 -1.619622 1.807403 16 1 0 1.151340 0.108773 2.160793 17 6 0 0.279199 1.939311 0.427530 18 1 0 0.173149 2.861443 -0.148026 19 1 0 0.759997 2.097579 1.398377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380936 0.000000 3 C 2.429433 2.809052 0.000000 4 C 1.417576 2.423137 1.379390 0.000000 5 H 1.087833 2.152286 3.404171 2.166945 0.000000 6 H 2.149337 1.089327 3.898304 3.416462 2.491786 7 H 3.421262 3.897705 1.088781 2.149215 4.306661 8 H 2.166397 3.400784 2.148509 1.090084 2.475097 9 O 4.837835 4.551039 3.643785 4.427297 5.708835 10 S 4.860191 4.215000 3.707049 4.640585 5.833729 11 O 4.542398 3.528243 4.108036 4.776344 5.446158 12 C 2.821478 2.452652 1.424574 2.433202 3.909069 13 C 2.431724 1.421749 2.445304 2.807509 3.425143 14 C 4.252500 3.761960 2.497811 3.748190 5.337676 15 H 4.852767 4.608105 2.686227 4.053851 5.917280 16 H 4.917714 4.203971 3.398940 4.587875 5.997217 17 C 3.766475 2.519156 3.750075 4.247230 4.658445 18 H 4.085033 2.726664 4.601857 4.855923 4.796727 19 H 4.603831 3.414041 4.207092 4.919227 5.542319 6 7 8 9 10 6 H 0.000000 7 H 4.986882 0.000000 8 H 4.305066 2.487161 0.000000 9 O 5.266118 3.808276 5.095339 0.000000 10 S 4.845095 4.039071 5.514872 1.442047 0.000000 11 O 3.858891 4.768572 5.787412 2.714273 1.573399 12 C 3.433810 2.171628 3.426236 3.220899 2.756196 13 C 2.171816 3.427109 3.897406 3.763627 3.109453 14 C 4.628933 2.716868 4.634135 2.868525 2.094051 15 H 5.556688 2.447786 4.755948 3.070493 2.651363 16 H 4.925022 3.660846 5.525481 3.657655 2.544448 17 C 2.749515 4.611113 5.334536 3.938523 2.872568 18 H 2.511341 5.541116 5.922102 4.615981 3.628042 19 H 3.677250 4.925863 6.000030 4.400453 3.121491 11 12 13 14 15 11 O 0.000000 12 C 2.897390 0.000000 13 C 2.491379 1.414075 0.000000 14 C 2.699221 1.448513 2.468563 0.000000 15 H 3.637065 2.167774 3.430463 1.087928 0.000000 16 H 2.784319 2.180451 2.801815 1.089536 1.780042 17 C 1.666979 2.449965 1.459509 2.782193 3.869503 18 H 2.157037 3.420418 2.190133 3.860094 4.944950 19 H 2.114602 2.804430 2.199254 2.705252 3.742807 16 17 18 19 16 H 0.000000 17 C 2.667527 0.000000 18 H 3.723532 1.092171 0.000000 19 H 2.165589 1.094879 1.821878 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): 1.7266086 0.8378945 0.7037153 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 343.9130606712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= 0.000022 -0.000042 -0.000099 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395102466803E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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=9.23D-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=5.93D-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=6.36D-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 -0.000678102 -0.002479591 0.002421083 2 6 0.003813598 0.001150028 0.004318177 3 6 0.001440369 0.002023607 0.003072087 4 6 -0.002746718 0.002796798 -0.000542958 5 1 0.000131940 0.000240242 0.000031363 6 1 0.000236798 -0.000017949 0.000181187 7 1 -0.000066566 0.000058248 0.000040016 8 1 0.000105831 -0.000042030 -0.000000478 9 8 -0.005448261 0.003129184 0.001617365 10 16 -0.015096822 -0.007744511 0.032861649 11 8 -0.039749697 0.029641393 0.019546527 12 6 -0.001778953 -0.002834128 -0.007146295 13 6 0.001071187 -0.006077219 -0.007265697 14 6 0.020609120 0.000688206 -0.023303790 15 1 0.000806107 -0.000076224 -0.001426523 16 1 -0.000782949 -0.000684756 0.000414302 17 6 0.038236454 -0.019589073 -0.023555785 18 1 0.001721723 -0.001149709 -0.001534812 19 1 -0.001825060 0.000967485 0.000272584 ------------------------------------------------------------------- Cartesian Forces: Max 0.039749697 RMS 0.011747340 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= -0.0023913441 Current lowest Hessian eigenvalue = 0.0002640624 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007315 at pt 19 Maximum DWI gradient std dev = 0.002621277 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.65722 # 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 -2.822247 0.145393 -0.735470 2 6 0 -1.952314 1.185348 -0.458299 3 6 0 -1.459843 -1.378585 0.576208 4 6 0 -2.568961 -1.145169 -0.214816 5 1 0 -3.697527 0.304296 -1.361713 6 1 0 -2.131671 2.178121 -0.868934 7 1 0 -1.255688 -2.375751 0.962628 8 1 0 -3.255821 -1.957102 -0.453741 9 8 0 1.755904 -1.359109 -1.132728 10 16 0 1.988041 -0.279209 -0.203387 11 8 0 1.557081 1.243455 -0.344561 12 6 0 -0.547644 -0.327053 0.860338 13 6 0 -0.803727 0.962032 0.342647 14 6 0 0.760374 -0.607019 1.432351 15 1 0 0.919214 -1.620235 1.798373 16 1 0 1.147077 0.104698 2.162916 17 6 0 0.298243 1.929407 0.415549 18 1 0 0.183089 2.854626 -0.157089 19 1 0 0.749515 2.103410 1.400030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383876 0.000000 3 C 2.428817 2.808288 0.000000 4 C 1.414491 2.422983 1.382153 0.000000 5 H 1.087908 2.153643 3.405122 2.165637 0.000000 6 H 2.150975 1.089215 3.897428 3.415165 2.491176 7 H 3.419621 3.896889 1.088733 2.150673 4.306714 8 H 2.165142 3.402079 2.149655 1.089998 2.476578 9 O 4.835370 4.547527 3.641685 4.426374 5.706072 10 S 4.858216 4.211449 3.701932 4.638565 5.831627 11 O 4.531783 3.511718 4.101797 4.769337 5.433923 12 C 2.818444 2.449338 1.420758 2.431253 3.906132 13 C 2.429744 1.417969 2.442033 2.804837 3.422212 14 C 4.254497 3.761092 2.501531 3.753297 5.339491 15 H 4.851426 4.605381 2.685515 4.055365 5.916439 16 H 4.915062 4.200571 3.393199 4.585272 5.994417 17 C 3.774256 2.526310 3.749598 4.251028 4.665385 18 H 4.087360 2.727116 4.599676 4.855458 4.797341 19 H 4.599096 3.405306 4.205263 4.916634 5.535361 6 7 8 9 10 6 H 0.000000 7 H 4.985952 0.000000 8 H 4.305365 2.486343 0.000000 9 O 5.262587 3.807068 5.092740 0.000000 10 S 4.842876 4.034459 5.511450 1.443519 0.000000 11 O 3.841283 4.766452 5.780960 2.726551 1.588761 12 C 3.431533 2.170012 3.423168 3.216176 2.750182 13 C 2.170308 3.424827 3.894655 3.757145 3.103675 14 C 4.627834 2.722785 4.637876 2.852428 2.071295 15 H 5.554272 2.449382 4.755671 3.059345 2.635866 16 H 4.923554 3.656036 5.521179 3.657140 2.540471 17 C 2.759753 4.609597 5.337788 3.916156 2.848944 18 H 2.514457 5.539015 5.921725 4.602302 3.616755 19 H 3.668108 4.926971 5.997245 4.406441 3.127581 11 12 13 14 15 11 O 0.000000 12 C 2.889316 0.000000 13 C 2.474847 1.412559 0.000000 14 C 2.686338 1.454817 2.468965 0.000000 15 H 3.633148 2.168848 3.428669 1.088949 0.000000 16 H 2.784297 2.180642 2.802505 1.090782 1.777698 17 C 1.622643 2.450505 1.468151 2.771446 3.859763 18 H 2.125764 3.419388 2.192135 3.852605 4.938633 19 H 2.106011 2.807320 2.198492 2.710644 3.748735 16 17 18 19 16 H 0.000000 17 C 2.665216 0.000000 18 H 3.724755 1.094168 0.000000 19 H 2.175982 1.096872 1.819281 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): 1.7327758 0.8404442 0.7048485 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 344.1962991381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455395514216E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-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=6.02D-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=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-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 -0.000643775 -0.002014495 0.002563019 2 6 0.003539645 0.001191576 0.004131749 3 6 0.001151986 0.001645495 0.002969053 4 6 -0.002697056 0.002561639 -0.000192967 5 1 0.000126910 0.000251202 0.000052206 6 1 0.000219078 0.000001902 0.000196658 7 1 -0.000107215 0.000035778 0.000064193 8 1 0.000081598 -0.000033235 0.000016099 9 8 -0.005781446 0.003811841 0.001874856 10 16 -0.015128491 -0.007528926 0.033643291 11 8 -0.036918682 0.028126599 0.017790663 12 6 -0.000679197 -0.003382029 -0.007153987 13 6 0.002082685 -0.005448498 -0.007711184 14 6 0.019646649 0.000311119 -0.023174268 15 1 0.000885670 -0.000120589 -0.001517944 16 1 -0.000628978 -0.000700189 0.000201412 17 6 0.035044969 -0.018552772 -0.022356438 18 1 0.001489081 -0.001028302 -0.001416436 19 1 -0.001683433 0.000871884 0.000020026 ------------------------------------------------------------------- Cartesian Forces: Max 0.036918682 RMS 0.011218131 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 = 0.000007439 at pt 29 Maximum DWI gradient std dev = 0.002561174 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.92295 # 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 -2.822591 0.144416 -0.734006 2 6 0 -1.950428 1.186009 -0.456080 3 6 0 -1.459281 -1.377785 0.577814 4 6 0 -2.570433 -1.143813 -0.214814 5 1 0 -3.696742 0.305985 -1.361270 6 1 0 -2.130313 2.178217 -0.867575 7 1 0 -1.256539 -2.375602 0.963159 8 1 0 -3.255404 -1.957274 -0.453556 9 8 0 1.753425 -1.357365 -1.131893 10 16 0 1.984912 -0.280737 -0.196330 11 8 0 1.542561 1.254662 -0.337669 12 6 0 -0.547734 -0.329032 0.856334 13 6 0 -0.802331 0.959116 0.338276 14 6 0 0.770951 -0.606996 1.419599 15 1 0 0.925267 -1.621216 1.788115 16 1 0 1.143562 0.100214 2.163788 17 6 0 0.316473 1.919628 0.403593 18 1 0 0.192014 2.848222 -0.165952 19 1 0 0.739295 2.108971 1.400178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386661 0.000000 3 C 2.428288 2.807704 0.000000 4 C 1.411622 2.422950 1.384796 0.000000 5 H 1.087982 2.154861 3.406077 2.164451 0.000000 6 H 2.152542 1.089111 3.896740 3.414042 2.490520 7 H 3.418096 3.896254 1.088684 2.152032 4.306794 8 H 2.164042 3.403409 2.150718 1.089909 2.478117 9 O 4.832555 4.543567 3.639367 4.425200 5.702953 10 S 4.856124 4.207816 3.696657 4.636422 5.829453 11 O 4.521536 3.495670 4.096210 4.762825 5.421997 12 C 2.815726 2.446494 1.417171 2.429514 3.903495 13 C 2.427957 1.414428 2.439276 2.802571 3.419452 14 C 4.256311 3.760178 2.505325 3.758234 5.341072 15 H 4.850257 4.602884 2.685173 4.057038 5.915716 16 H 4.912183 4.197074 3.387416 4.582479 5.991404 17 C 3.781433 2.532998 3.749212 4.254566 4.671669 18 H 4.089145 2.727121 4.597728 4.854879 4.797310 19 H 4.593610 3.395904 4.203271 4.913563 5.527638 6 7 8 9 10 6 H 0.000000 7 H 4.985211 0.000000 8 H 4.305755 2.485466 0.000000 9 O 5.258671 3.806039 5.090030 0.000000 10 S 4.840671 4.029873 5.507981 1.444989 0.000000 11 O 3.824102 4.765074 5.774983 2.738236 1.604088 12 C 3.429682 2.168470 3.420301 3.210272 2.743124 13 C 2.168829 3.423029 3.892286 3.749583 3.097057 14 C 4.626652 2.728922 4.641497 2.835211 2.047284 15 H 5.552021 2.451515 4.755631 3.046623 2.618731 16 H 4.921942 3.651254 5.516760 3.654857 2.534393 17 C 2.769386 4.608305 5.340728 3.893743 2.825810 18 H 2.516820 5.537286 5.921165 4.588901 3.606354 19 H 3.658161 4.928055 5.994021 4.410820 3.132268 11 12 13 14 15 11 O 0.000000 12 C 2.881504 0.000000 13 C 2.458204 1.411570 0.000000 14 C 2.673788 1.460637 2.469247 0.000000 15 H 3.629143 2.169720 3.427060 1.090073 0.000000 16 H 2.783745 2.180406 2.802982 1.092155 1.775416 17 C 1.579539 2.451184 1.475999 2.760914 3.850338 18 H 2.095924 3.418661 2.193557 3.845474 4.932739 19 H 2.096472 2.809995 2.196910 2.716221 3.754913 16 17 18 19 16 H 0.000000 17 C 2.663199 0.000000 18 H 3.726215 1.096430 0.000000 19 H 2.186696 1.099004 1.816252 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): 1.7392253 0.8430946 0.7059766 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 344.4949179285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511015842863E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-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=7.00D-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=5.38D-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 -0.000589930 -0.001430605 0.002664986 2 6 0.003162784 0.001157302 0.003771776 3 6 0.000820297 0.001185657 0.002750670 4 6 -0.002553031 0.002254932 0.000230912 5 1 0.000111092 0.000256262 0.000083615 6 1 0.000192223 0.000023802 0.000215702 7 1 -0.000147742 0.000013821 0.000095640 8 1 0.000045117 -0.000016106 0.000041821 9 8 -0.006041218 0.004539634 0.002114305 10 16 -0.014620050 -0.007031240 0.033554288 11 8 -0.031730386 0.024941499 0.014739982 12 6 0.000482795 -0.003745211 -0.007118702 13 6 0.002993279 -0.004868017 -0.007918483 14 6 0.018088879 -0.000178458 -0.022345979 15 1 0.000931642 -0.000172392 -0.001563634 16 1 -0.000453792 -0.000703917 -0.000006338 17 6 0.029612591 -0.016121562 -0.019865173 18 1 0.001169406 -0.000849075 -0.001254169 19 1 -0.001473957 0.000743673 -0.000191220 ------------------------------------------------------------------- Cartesian Forces: Max 0.033554288 RMS 0.010158536 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 = 0.000007436 at pt 29 Maximum DWI gradient std dev = 0.002789013 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.18863 # 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 -2.822952 0.143692 -0.732267 2 6 0 -1.948533 1.186720 -0.453813 3 6 0 -1.458853 -1.377179 0.579484 4 6 0 -2.572010 -1.142464 -0.214516 5 1 0 -3.696013 0.307943 -1.360476 6 1 0 -2.128989 2.178497 -0.865846 7 1 0 -1.257817 -2.375590 0.964038 8 1 0 -3.255254 -1.957303 -0.453098 9 8 0 1.750458 -1.355001 -1.130827 10 16 0 1.981510 -0.282348 -0.188332 11 8 0 1.528873 1.265664 -0.331494 12 6 0 -0.547087 -0.331491 0.851751 13 6 0 -0.800199 0.956112 0.333192 14 6 0 0.781950 -0.607320 1.405677 15 1 0 0.932418 -1.622761 1.776147 16 1 0 1.140876 0.095047 2.163297 17 6 0 0.333330 1.910367 0.391815 18 1 0 0.199569 2.842395 -0.174751 19 1 0 0.729273 2.114328 1.398902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389263 0.000000 3 C 2.427860 2.807324 0.000000 4 C 1.408984 2.423032 1.387316 0.000000 5 H 1.088053 2.155916 3.407046 2.163397 0.000000 6 H 2.154033 1.089017 3.896267 3.413104 2.489818 7 H 3.416706 3.895824 1.088633 2.153298 4.306914 8 H 2.163100 3.404762 2.151703 1.089819 2.479706 9 O 4.829183 4.538857 3.636665 4.423632 5.699312 10 S 4.853888 4.204031 3.691110 4.634115 5.827231 11 O 4.511963 3.480452 4.091577 4.757100 5.410680 12 C 2.813268 2.444078 1.413828 2.427945 3.901097 13 C 2.426264 1.411108 2.436952 2.800593 3.416777 14 C 4.257950 3.759231 2.509278 3.763038 5.342420 15 H 4.849258 4.600629 2.685236 4.058872 5.915099 16 H 4.909031 4.193502 3.381494 4.579405 5.988137 17 C 3.787719 2.538829 3.749013 4.257748 4.676953 18 H 4.090165 2.726440 4.596090 4.854105 4.796347 19 H 4.587329 3.385802 4.201186 4.910018 5.519089 6 7 8 9 10 6 H 0.000000 7 H 4.984689 0.000000 8 H 4.306237 2.484551 0.000000 9 O 5.254135 3.805231 5.087164 0.000000 10 S 4.838490 4.025277 5.504477 1.446466 0.000000 11 O 3.807722 4.764743 5.769763 2.748803 1.619172 12 C 3.428206 2.167045 3.417611 3.202639 2.734591 13 C 2.167395 3.421640 3.890184 3.740380 3.089284 14 C 4.625382 2.735411 4.645053 2.816182 2.021241 15 H 5.549947 2.454262 4.755844 3.031730 2.599323 16 H 4.920212 3.646368 5.512134 3.650409 2.525719 17 C 2.777881 4.607452 5.343284 3.871604 2.803759 18 H 2.518046 5.536080 5.920336 4.575748 3.597155 19 H 3.647310 4.929198 5.990370 4.413455 3.135517 11 12 13 14 15 11 O 0.000000 12 C 2.874122 0.000000 13 C 2.441763 1.410990 0.000000 14 C 2.661527 1.466033 2.469361 0.000000 15 H 3.625040 2.170443 3.425591 1.091334 0.000000 16 H 2.782960 2.179749 2.803300 1.093680 1.773191 17 C 1.538876 2.452061 1.482878 2.750985 3.841650 18 H 2.068260 3.418297 2.194449 3.838940 4.927545 19 H 2.086591 2.812561 2.194650 2.722166 3.761571 16 17 18 19 16 H 0.000000 17 C 2.661891 0.000000 18 H 3.728331 1.098894 0.000000 19 H 2.198001 1.101179 1.813024 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): 1.7461014 0.8458868 0.7070963 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 344.8100628180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559290351560E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=9.15D-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=1.73D-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=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-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 -0.000535485 -0.000785060 0.002721308 2 6 0.002691482 0.001037472 0.003246142 3 6 0.000482287 0.000675229 0.002419601 4 6 -0.002331909 0.001908849 0.000709560 5 1 0.000081996 0.000253738 0.000126235 6 1 0.000156072 0.000046135 0.000237991 7 1 -0.000184408 -0.000005523 0.000133056 8 1 -0.000004338 0.000010078 0.000079361 9 8 -0.006235885 0.005259520 0.002298739 10 16 -0.013407137 -0.006311069 0.032480611 11 8 -0.024395687 0.020276127 0.010522754 12 6 0.001605351 -0.003919051 -0.007067840 13 6 0.003656635 -0.004379965 -0.007849328 14 6 0.015962232 -0.000774892 -0.020742971 15 1 0.000928340 -0.000231882 -0.001550439 16 1 -0.000278200 -0.000700786 -0.000182351 17 6 0.022244280 -0.012338941 -0.016196309 18 1 0.000783781 -0.000622700 -0.001055569 19 1 -0.001219406 0.000602718 -0.000330553 ------------------------------------------------------------------- Cartesian Forces: Max 0.032480611 RMS 0.008657238 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 = 0.000007037 at pt 29 Maximum DWI gradient std dev = 0.003422252 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 3.45418 # 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 -2.823364 0.143316 -0.730095 2 6 0 -1.946610 1.187466 -0.451499 3 6 0 -1.458585 -1.376849 0.581236 4 6 0 -2.573760 -1.141079 -0.213751 5 1 0 -3.695469 0.310293 -1.359032 6 1 0 -2.127743 2.179047 -0.863491 7 1 0 -1.259708 -2.375742 0.965498 8 1 0 -3.255607 -1.957043 -0.452099 9 8 0 1.746688 -1.351667 -1.129429 10 16 0 1.977799 -0.284094 -0.178933 11 8 0 1.516815 1.276147 -0.326627 12 6 0 -0.545438 -0.334601 0.846134 13 6 0 -0.797171 0.952765 0.327090 14 6 0 0.793621 -0.608239 1.390092 15 1 0 0.940912 -1.625253 1.761808 16 1 0 1.139126 0.088714 2.161305 17 6 0 0.347777 1.902353 0.380530 18 1 0 0.205080 2.837472 -0.183599 19 1 0 0.719374 2.119620 1.396292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391604 0.000000 3 C 2.427573 2.807208 0.000000 4 C 1.406622 2.423213 1.389678 0.000000 5 H 1.088122 2.156747 3.408040 2.162495 0.000000 6 H 2.155432 1.088936 3.896076 3.412380 2.489090 7 H 3.415510 3.895659 1.088576 2.154473 4.307105 8 H 2.162319 3.406084 2.152601 1.089735 2.481294 9 O 4.824917 4.532906 3.633289 4.421435 5.694902 10 S 4.851560 4.200092 3.685201 4.631666 5.825110 11 O 4.503693 3.466810 4.088472 4.752739 5.400615 12 C 2.811023 2.442093 1.410776 2.426490 3.898890 13 C 2.424522 1.408011 2.434986 2.798743 3.414075 14 C 4.259415 3.758308 2.513453 3.767690 5.343531 15 H 4.848422 4.598684 2.685711 4.060810 5.914560 16 H 4.905558 4.189960 3.375292 4.575893 5.984578 17 C 3.792603 2.543138 3.749186 4.260403 4.680660 18 H 4.090063 2.724714 4.594916 4.853013 4.794013 19 H 4.580207 3.375013 4.199181 4.906030 5.509656 6 7 8 9 10 6 H 0.000000 7 H 4.984455 0.000000 8 H 4.306804 2.483647 0.000000 9 O 5.248608 3.804717 5.084114 0.000000 10 S 4.836442 4.020717 5.501083 1.447952 0.000000 11 O 3.792922 4.766021 5.765871 2.757306 1.633607 12 C 3.427089 2.165799 3.415075 3.192353 2.723975 13 C 2.166028 3.420594 3.888190 3.728683 3.079990 14 C 4.624065 2.742355 4.648569 2.794461 1.992282 15 H 5.548112 2.457656 4.756285 3.013864 2.576881 16 H 4.918467 3.641140 5.507148 3.643180 2.513777 17 C 2.784304 4.607418 5.345334 3.850400 2.783977 18 H 2.517507 5.535669 5.919107 4.562898 3.589809 19 H 3.635413 4.930581 5.986335 4.414122 3.137326 11 12 13 14 15 11 O 0.000000 12 C 2.867536 0.000000 13 C 2.426201 1.410704 0.000000 14 C 2.649725 1.471003 2.469276 0.000000 15 H 3.620959 2.171055 3.424255 1.092787 0.000000 16 H 2.782526 2.178675 2.803600 1.095393 1.771036 17 C 1.502949 2.453281 1.488449 2.742457 3.834546 18 H 2.044222 3.418432 2.194865 3.833512 4.923613 19 H 2.077452 2.815249 2.191952 2.728877 3.769185 16 17 18 19 16 H 0.000000 17 C 2.662082 0.000000 18 H 3.731848 1.101386 0.000000 19 H 2.210434 1.103205 1.809934 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): 1.7535504 0.8488501 0.7081818 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 345.1385641333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598372521155E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=9.78D-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=3.04D-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 -0.000513535 -0.000154871 0.002716794 2 6 0.002126050 0.000825816 0.002562536 3 6 0.000181892 0.000148677 0.001970006 4 6 -0.002059700 0.001554237 0.001216311 5 1 0.000035947 0.000240589 0.000179886 6 1 0.000110176 0.000066064 0.000260358 7 1 -0.000212066 -0.000020474 0.000172218 8 1 -0.000067517 0.000044915 0.000132701 9 8 -0.006361889 0.005890857 0.002368037 10 16 -0.011265598 -0.005386849 0.030203548 11 8 -0.015714752 0.014680650 0.005641519 12 6 0.002562589 -0.003907959 -0.006994122 13 6 0.003939344 -0.003966857 -0.007450876 14 6 0.013239676 -0.001468810 -0.018201520 15 1 0.000855297 -0.000299175 -0.001459894 16 1 -0.000129032 -0.000695207 -0.000295073 17 6 0.013838997 -0.007644917 -0.011804312 18 1 0.000376881 -0.000376586 -0.000833968 19 1 -0.000942762 0.000469900 -0.000384149 ------------------------------------------------------------------- Cartesian Forces: Max 0.030203548 RMS 0.006928717 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 = 0.000005852 at pt 33 Maximum DWI gradient std dev = 0.004436927 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26519 NET REACTION COORDINATE UP TO THIS POINT = 3.71937 # 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 -2.823927 0.143423 -0.727283 2 6 0 -1.944721 1.188180 -0.449244 3 6 0 -1.458508 -1.376957 0.583001 4 6 0 -2.575775 -1.139620 -0.212218 5 1 0 -3.695457 0.313136 -1.356403 6 1 0 -2.126735 2.179978 -0.860162 7 1 0 -1.262446 -2.376103 0.967866 8 1 0 -3.256942 -1.956226 -0.449991 9 8 0 1.741660 -1.346858 -1.127612 10 16 0 1.973976 -0.285983 -0.167734 11 8 0 1.507773 1.285511 -0.323987 12 6 0 -0.542428 -0.338588 0.838862 13 6 0 -0.793121 0.948799 0.319673 14 6 0 0.805822 -0.610215 1.372806 15 1 0 0.950613 -1.629350 1.744639 16 1 0 1.138322 0.080477 2.157914 17 6 0 0.358184 1.896767 0.370283 18 1 0 0.207516 2.833988 -0.192494 19 1 0 0.709707 2.125044 1.392446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393494 0.000000 3 C 2.427502 2.807465 0.000000 4 C 1.404661 2.423440 1.391757 0.000000 5 H 1.088190 2.157247 3.409052 2.161792 0.000000 6 H 2.156685 1.088874 3.896284 3.411920 2.488422 7 H 3.414640 3.895871 1.088510 2.155533 4.307409 8 H 2.161694 3.407229 2.153367 1.089665 2.482716 9 O 4.819314 4.525042 3.628799 4.418273 5.689479 10 S 4.849470 4.196259 3.679100 4.629353 5.823603 11 O 4.497849 3.456137 4.087809 4.750697 5.393051 12 C 2.808983 2.440627 1.408147 2.425061 3.896861 13 C 2.422586 1.405247 2.433356 2.796830 3.411283 14 C 4.260684 3.757603 2.517713 3.771972 5.344406 15 H 4.847708 4.597233 2.686442 4.062577 5.914023 16 H 4.901810 4.186816 3.368678 4.571726 5.980800 17 C 3.795352 2.545013 3.750052 4.262284 4.682023 18 H 4.088372 2.721531 4.594463 4.851460 4.789841 19 H 4.572378 3.363855 4.197662 4.901772 5.499513 6 7 8 9 10 6 H 0.000000 7 H 4.984632 0.000000 8 H 4.307411 2.482868 0.000000 9 O 5.241620 3.804606 5.080996 0.000000 10 S 4.834899 4.016542 5.498353 1.449411 0.000000 11 O 3.781165 4.769739 5.764308 2.762224 1.646618 12 C 3.426352 2.164840 3.412694 3.178158 2.710773 13 C 2.164795 3.419853 3.886125 3.713461 3.069051 14 C 4.622901 2.749557 4.651923 2.769572 1.960350 15 H 5.546714 2.461431 4.756760 2.992555 2.551289 16 H 4.917040 3.635200 5.501606 3.632628 2.498249 17 C 2.787297 4.608792 5.346732 3.831292 2.768509 18 H 2.514406 5.536449 5.917341 4.550551 3.585417 19 H 3.622521 4.932542 5.982110 4.412451 3.137768 11 12 13 14 15 11 O 0.000000 12 C 2.862384 0.000000 13 C 2.412838 1.410592 0.000000 14 C 2.639246 1.475349 2.469055 0.000000 15 H 3.617465 2.171559 3.423155 1.094468 0.000000 16 H 2.783600 2.177253 2.804208 1.097272 1.769050 17 C 1.475534 2.455093 1.492215 2.736858 3.830578 18 H 2.026263 3.419262 2.194887 3.830232 4.921998 19 H 2.070717 2.818471 2.189266 2.737018 3.778565 16 17 18 19 16 H 0.000000 17 C 2.665173 0.000000 18 H 3.738000 1.103541 0.000000 19 H 2.224839 1.104761 1.807438 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): 1.7615555 0.8519194 0.7091512 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 345.4642437481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000020 -0.000064 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628124604059E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-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=5.70D-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 -0.000576520 0.000339323 0.002631980 2 6 0.001497602 0.000537288 0.001771240 3 6 -0.000024783 -0.000336304 0.001403011 4 6 -0.001793536 0.001225868 0.001692623 5 1 -0.000029104 0.000213490 0.000240543 6 1 0.000056766 0.000077719 0.000272883 7 1 -0.000222725 -0.000029768 0.000201246 8 1 -0.000141884 0.000083804 0.000204192 9 8 -0.006388043 0.006312786 0.002234782 10 16 -0.008038209 -0.004225812 0.026497274 11 8 -0.007570692 0.009342902 0.001267399 12 6 0.003154499 -0.003715052 -0.006829570 13 6 0.003767674 -0.003549377 -0.006701266 14 6 0.009954584 -0.002214535 -0.014576964 15 1 0.000693189 -0.000369770 -0.001273808 16 1 -0.000044927 -0.000688558 -0.000305167 17 6 0.006344354 -0.003203161 -0.007741195 18 1 0.000035401 -0.000166472 -0.000622315 19 1 -0.000673645 0.000365628 -0.000366889 ------------------------------------------------------------------- Cartesian Forces: Max 0.026497274 RMS 0.005318726 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 = 0.000003890 at pt 33 Maximum DWI gradient std dev = 0.004971593 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 3.98392 # 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 -2.824862 0.144081 -0.723694 2 6 0 -1.943060 1.188711 -0.447335 3 6 0 -1.458614 -1.377711 0.584504 4 6 0 -2.578168 -1.138093 -0.209582 5 1 0 -3.696637 0.316381 -1.351883 6 1 0 -2.126274 2.181296 -0.855709 7 1 0 -1.266084 -2.376722 0.971287 8 1 0 -3.259990 -1.954529 -0.445869 9 8 0 1.734980 -1.340139 -1.125464 10 16 0 1.970789 -0.287831 -0.155032 11 8 0 1.502977 1.293163 -0.324185 12 6 0 -0.537948 -0.343529 0.829522 13 6 0 -0.788200 0.944145 0.310980 14 6 0 0.817353 -0.613863 1.355365 15 1 0 0.960164 -1.635846 1.725503 16 1 0 1.137819 0.069620 2.154258 17 6 0 0.363529 1.894465 0.361377 18 1 0 0.206305 2.832258 -0.201429 19 1 0 0.700742 2.130767 1.387442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394705 0.000000 3 C 2.427729 2.808185 0.000000 4 C 1.403261 2.423614 1.393337 0.000000 5 H 1.088255 2.157359 3.410028 2.161324 0.000000 6 H 2.157706 1.088835 3.896988 3.411749 2.487998 7 H 3.414265 3.896550 1.088436 2.156437 4.307843 8 H 2.161177 3.407971 2.153913 1.089624 2.483657 9 O 4.812120 4.514746 3.622768 4.413945 5.683115 10 S 4.848525 4.193308 3.673630 4.628059 5.823851 11 O 4.495575 3.449819 4.090270 4.751830 5.389458 12 C 2.807173 2.439767 1.406127 2.423544 3.895038 13 C 2.420464 1.403053 2.432137 2.794761 3.408549 14 C 4.261772 3.757510 2.521452 3.775373 5.345152 15 H 4.846971 4.596527 2.686820 4.063509 5.913315 16 H 4.898061 4.184791 3.361601 4.566713 5.977113 17 C 3.795663 2.544102 3.751950 4.263330 4.680871 18 H 4.084977 2.716890 4.594942 4.849438 4.783946 19 H 4.564395 3.353143 4.197255 4.897671 5.489339 6 7 8 9 10 6 H 0.000000 7 H 4.985316 0.000000 8 H 4.307938 2.482386 0.000000 9 O 5.232835 3.804899 5.078293 0.000000 10 S 4.834611 4.013653 5.497592 1.450757 0.000000 11 O 3.773959 4.776401 5.766123 2.762274 1.657409 12 C 3.426007 2.164290 3.410492 3.159337 2.695591 13 C 2.163827 3.419436 3.883926 3.694289 3.057279 14 C 4.622413 2.756066 4.654735 2.742997 1.928215 15 H 5.546109 2.464533 4.756692 2.969141 2.524860 16 H 4.916644 3.628052 5.495322 3.619475 2.480813 17 C 2.786161 4.612013 5.347550 3.815002 2.759054 18 H 2.508538 5.538652 5.915090 4.538677 3.584761 19 H 3.609197 4.935488 5.978133 4.408122 3.137174 11 12 13 14 15 11 O 0.000000 12 C 2.859227 0.000000 13 C 2.403069 1.410538 0.000000 14 C 2.632056 1.478659 2.468994 0.000000 15 H 3.615932 2.171912 3.422573 1.096287 0.000000 16 H 2.788025 2.175733 2.805712 1.099126 1.767485 17 C 1.459418 2.457730 1.494030 2.735996 3.831436 18 H 2.016244 3.420877 2.194669 3.830501 4.923954 19 H 2.067566 2.822724 2.187187 2.747293 3.790640 16 17 18 19 16 H 0.000000 17 C 2.672828 0.000000 18 H 3.748219 1.104955 0.000000 19 H 2.242180 1.105605 1.805843 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): 1.7696875 0.8548119 0.7098581 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 345.7537654923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000097 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650325413084E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-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=8.74D-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=5.86D-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 -0.000763350 0.000574850 0.002476386 2 6 0.000919463 0.000228870 0.001015849 3 6 -0.000107643 -0.000693531 0.000765098 4 6 -0.001632725 0.000949822 0.002036059 5 1 -0.000104448 0.000175316 0.000296867 6 1 0.000006954 0.000072499 0.000259089 7 1 -0.000208224 -0.000034089 0.000198801 8 1 -0.000215316 0.000115037 0.000284529 9 8 -0.006244081 0.006429485 0.001844619 10 16 -0.004057467 -0.002821981 0.021591620 11 8 -0.002172280 0.005595900 -0.001256483 12 6 0.003167577 -0.003352021 -0.006426806 13 6 0.003245958 -0.003047563 -0.005733404 14 6 0.006472594 -0.002865019 -0.010170016 15 1 0.000456206 -0.000424445 -0.001006356 16 1 -0.000058396 -0.000675464 -0.000197310 17 6 0.001893776 -0.000472907 -0.005176535 18 1 -0.000145570 -0.000051488 -0.000474983 19 1 -0.000453028 0.000296729 -0.000327026 ------------------------------------------------------------------- Cartesian Forces: Max 0.021591620 RMS 0.004043874 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 = 0.000002033 at pt 33 Maximum DWI gradient std dev = 0.004024412 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26434 NET REACTION COORDINATE UP TO THIS POINT = 4.24826 # 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 -2.826541 0.145137 -0.719273 2 6 0 -1.941794 1.188878 -0.446063 3 6 0 -1.458846 -1.379213 0.585309 4 6 0 -2.581192 -1.136550 -0.205670 5 1 0 -3.699781 0.319813 -1.344865 6 1 0 -2.126572 2.182729 -0.850567 7 1 0 -1.270280 -2.377669 0.975240 8 1 0 -3.265460 -1.951831 -0.438815 9 8 0 1.726548 -1.331326 -1.123330 10 16 0 1.969344 -0.289247 -0.141854 11 8 0 1.502046 1.299264 -0.326559 12 6 0 -0.532538 -0.349237 0.818323 13 6 0 -0.782792 0.939008 0.301315 14 6 0 0.826431 -0.619594 1.340547 15 1 0 0.967290 -1.645180 1.706554 16 1 0 1.135913 0.055785 2.152642 17 6 0 0.365274 1.894603 0.352980 18 1 0 0.202607 2.831563 -0.211065 19 1 0 0.692797 2.136896 1.381116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395283 0.000000 3 C 2.428203 2.809281 0.000000 4 C 1.402393 2.423681 1.394343 0.000000 5 H 1.088313 2.157229 3.410873 2.161019 0.000000 6 H 2.158466 1.088810 3.898080 3.411771 2.487925 7 H 3.414363 3.897600 1.088355 2.157177 4.308337 8 H 2.160691 3.408254 2.154200 1.089616 2.483935 9 O 4.803522 4.501872 3.615034 4.408703 5.676301 10 S 4.850011 4.192182 3.670051 4.629186 5.827278 11 O 4.496987 3.447680 4.095439 4.756115 5.390295 12 C 2.805540 2.439358 1.404704 2.421859 3.893384 13 C 2.418417 1.401533 2.431429 2.792707 3.406191 14 C 4.262849 3.758406 2.523865 3.777555 5.346075 15 H 4.845929 4.596565 2.685901 4.062884 5.912183 16 H 4.894581 4.184429 3.353882 4.560719 5.973793 17 C 3.794475 2.541472 3.754898 4.263993 4.678388 18 H 4.080551 2.711475 4.596223 4.847214 4.777345 19 H 4.556806 3.343410 4.198321 4.894113 5.479736 6 7 8 9 10 6 H 0.000000 7 H 4.986384 0.000000 8 H 4.308270 2.482263 0.000000 9 O 5.222022 3.805234 5.076784 0.000000 10 S 4.836265 4.013049 5.500504 1.451955 0.000000 11 O 3.771202 4.785426 5.771597 2.757761 1.666088 12 C 3.425928 2.164121 3.408455 3.136557 2.680476 13 C 2.163196 3.419380 3.881801 3.671623 3.046187 14 C 4.623226 2.760521 4.656668 2.717988 1.900760 15 H 5.546506 2.465376 4.755293 2.946731 2.501855 16 H 4.918024 3.619079 5.488010 3.606233 2.465434 17 C 2.782236 4.616768 5.348291 3.799891 2.754469 18 H 2.501005 5.541914 5.912717 4.525954 3.586865 19 H 3.596019 4.939606 5.974750 4.401074 3.136109 11 12 13 14 15 11 O 0.000000 12 C 2.857944 0.000000 13 C 2.396767 1.410496 0.000000 14 C 2.630154 1.480746 2.469583 0.000000 15 H 3.617909 2.172075 3.422793 1.098012 0.000000 16 H 2.797630 2.174438 2.808723 1.100643 1.766553 17 C 1.452051 2.461184 1.494619 2.740281 3.837271 18 H 2.012416 3.423093 2.194381 3.834988 4.929830 19 H 2.067043 2.828258 2.185926 2.760026 3.805963 16 17 18 19 16 H 0.000000 17 C 2.685874 0.000000 18 H 3.763391 1.105667 0.000000 19 H 2.263323 1.105912 1.804962 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): 1.7774692 0.8571336 0.7101851 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 345.9815651248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000215 -0.000118 -0.000151 Rot= 1.000000 -0.000039 -0.000073 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667151980004E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-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=5.79D-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 -0.001038724 0.000570910 0.002309054 2 6 0.000506872 -0.000044738 0.000431338 3 6 -0.000131224 -0.000872880 0.000148298 4 6 -0.001640809 0.000713996 0.002174302 5 1 -0.000169963 0.000139070 0.000337198 6 1 -0.000023108 0.000048203 0.000209933 7 1 -0.000169788 -0.000037618 0.000151013 8 1 -0.000269758 0.000128460 0.000348833 9 8 -0.005850569 0.006296905 0.001278734 10 16 -0.000300232 -0.001355321 0.016452848 11 8 0.000394395 0.003469874 -0.001913023 12 6 0.002640323 -0.002865188 -0.005656771 13 6 0.002620402 -0.002503143 -0.004797421 14 6 0.003462890 -0.003193988 -0.005940176 15 1 0.000214411 -0.000433737 -0.000723538 16 1 -0.000144712 -0.000645359 -0.000034449 17 6 0.000373112 0.000369029 -0.004061228 18 1 -0.000168290 -0.000030338 -0.000412583 19 1 -0.000305229 0.000245863 -0.000302361 ------------------------------------------------------------------- Cartesian Forces: Max 0.016452848 RMS 0.003076780 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 = 0.000001041 at pt 33 Maximum DWI gradient std dev = 0.003711641 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 4.51277 # 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 -2.829371 0.146332 -0.713959 2 6 0 -1.940932 1.188507 -0.445588 3 6 0 -1.459227 -1.381377 0.585023 4 6 0 -2.585257 -1.135092 -0.200567 5 1 0 -3.705394 0.323370 -1.335063 6 1 0 -2.127429 2.183753 -0.845790 7 1 0 -1.274397 -2.379073 0.978447 8 1 0 -3.273678 -1.948356 -0.428534 9 8 0 1.716686 -1.320400 -1.121651 10 16 0 1.970355 -0.289856 -0.129204 11 8 0 1.503926 1.304173 -0.329781 12 6 0 -0.527165 -0.355342 0.806192 13 6 0 -0.777263 0.933631 0.290942 14 6 0 0.832008 -0.627157 1.330309 15 1 0 0.970546 -1.656884 1.689690 16 1 0 1.130962 0.039381 2.154841 17 6 0 0.365809 1.895400 0.343965 18 1 0 0.198515 2.830521 -0.222516 19 1 0 0.685739 2.143296 1.373253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395520 0.000000 3 C 2.428692 2.810427 0.000000 4 C 1.401860 2.423696 1.394902 0.000000 5 H 1.088360 2.157071 3.411474 2.160764 0.000000 6 H 2.158978 1.088788 3.899214 3.411840 2.488049 7 H 3.414652 3.898688 1.088275 2.157757 4.308743 8 H 2.160230 3.408286 2.154297 1.089629 2.483730 9 O 4.794179 4.486630 3.605951 4.403345 5.669787 10 S 4.854850 4.193307 3.669274 4.633910 5.834747 11 O 4.501739 3.448744 4.102355 4.763206 5.395330 12 C 2.804049 2.439090 1.403711 2.420190 3.891885 13 C 2.416778 1.400558 2.431218 2.791064 3.404447 14 C 4.264155 3.760271 2.524690 3.778794 5.347497 15 H 4.844428 4.596995 2.683279 4.060674 5.910579 16 H 4.891389 4.185600 3.345439 4.553857 5.970797 17 C 3.793101 2.538531 3.758475 4.264879 4.676014 18 H 4.076087 2.706142 4.597860 4.845200 4.771172 19 H 4.549761 3.334547 4.200655 4.891233 5.470755 6 7 8 9 10 6 H 0.000000 7 H 4.987473 0.000000 8 H 4.308401 2.482385 0.000000 9 O 5.208878 3.804968 5.077251 0.000000 10 S 4.839843 4.014989 5.508185 1.453038 0.000000 11 O 3.771826 4.795502 5.780502 2.749675 1.672936 12 C 3.425915 2.164143 3.406696 3.111718 2.667745 13 C 2.162848 3.419622 3.880153 3.646349 3.036915 14 C 4.625461 2.762238 4.657870 2.697286 1.881432 15 H 5.547666 2.463167 4.752395 2.928069 2.485309 16 H 4.921304 3.608126 5.479578 3.595481 2.455574 17 C 2.777571 4.622117 5.349494 3.783421 2.752055 18 H 2.493351 5.545417 5.910689 4.510370 3.589551 19 H 3.583254 4.944677 5.972022 4.391423 3.134940 11 12 13 14 15 11 O 0.000000 12 C 2.858278 0.000000 13 C 2.392994 1.410490 0.000000 14 C 2.633896 1.481868 2.471052 0.000000 15 H 3.623619 2.172031 3.423755 1.099402 0.000000 16 H 2.812854 2.173486 2.813383 1.101590 1.766187 17 C 1.448722 2.465136 1.494799 2.748366 3.846480 18 H 2.011304 3.425577 2.194077 3.842931 4.938560 19 H 2.067337 2.834763 2.185192 2.774644 3.823953 16 17 18 19 16 H 0.000000 17 C 2.703616 0.000000 18 H 3.783087 1.106046 0.000000 19 H 2.288135 1.106003 1.804479 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): 1.7848746 0.8585594 0.7100880 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 346.1426406586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000079 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680280453785E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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 -0.001320170 0.000468804 0.002179413 2 6 0.000262858 -0.000274783 0.000023908 3 6 -0.000189045 -0.000898920 -0.000343529 4 6 -0.001763431 0.000505852 0.002129458 5 1 -0.000211857 0.000115744 0.000358424 6 1 -0.000027292 0.000014416 0.000135461 7 1 -0.000121775 -0.000045242 0.000072075 8 1 -0.000294033 0.000125617 0.000374962 9 8 -0.005187697 0.006046664 0.000706779 10 16 0.002264743 -0.000190052 0.012186799 11 8 0.001544639 0.002177566 -0.001629131 12 6 0.001891785 -0.002348014 -0.004601594 13 6 0.002052313 -0.002044766 -0.004025817 14 6 0.001434844 -0.003068373 -0.002889740 15 1 0.000045399 -0.000387095 -0.000495262 16 1 -0.000227503 -0.000584824 0.000085623 17 6 0.000180647 0.000247085 -0.003583916 18 1 -0.000115692 -0.000057875 -0.000396290 19 1 -0.000218734 0.000198194 -0.000287622 ------------------------------------------------------------------- Cartesian Forces: Max 0.012186799 RMS 0.002414869 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 = 0.000000391 at pt 33 Maximum DWI gradient std dev = 0.003715723 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 4.77732 # 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 -2.833556 0.147495 -0.707795 2 6 0 -1.940402 1.187473 -0.445979 3 6 0 -1.459910 -1.383948 0.583566 4 6 0 -2.590585 -1.133841 -0.194639 5 1 0 -3.713407 0.327133 -1.322774 6 1 0 -2.128271 2.183863 -0.842630 7 1 0 -1.277876 -2.381056 0.979601 8 1 0 -3.284200 -1.944563 -0.415861 9 8 0 1.706312 -1.307706 -1.120765 10 16 0 1.973582 -0.289624 -0.117664 11 8 0 1.508036 1.307875 -0.332715 12 6 0 -0.522684 -0.361392 0.794490 13 6 0 -0.771984 0.928190 0.280263 14 6 0 0.834399 -0.635448 1.324490 15 1 0 0.970451 -1.669341 1.675735 16 1 0 1.123048 0.022112 2.160341 17 6 0 0.366460 1.895596 0.334065 18 1 0 0.195529 2.828136 -0.236125 19 1 0 0.679306 2.149524 1.364118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395645 0.000000 3 C 2.428957 2.811235 0.000000 4 C 1.401494 2.423718 1.395200 0.000000 5 H 1.088397 2.156966 3.411771 2.160524 0.000000 6 H 2.159259 1.088770 3.900002 3.411860 2.488100 7 H 3.414823 3.899438 1.088212 2.158145 4.308948 8 H 2.159864 3.408277 2.154339 1.089638 2.483408 9 O 4.785244 4.469875 3.596599 4.399008 5.664527 10 S 4.862911 4.196293 3.671258 4.642225 5.845899 11 O 4.509610 3.452397 4.110253 4.772812 5.404215 12 C 2.802847 2.438784 1.403033 2.418939 3.890705 13 C 2.415745 1.399948 2.431300 2.790128 3.403376 14 C 4.265803 3.762595 2.524495 3.779771 5.349497 15 H 4.842786 4.597403 2.679727 4.057836 5.908933 16 H 4.888419 4.187564 3.336899 4.546782 5.967950 17 C 3.792286 2.536044 3.762085 4.266278 4.674453 18 H 4.072304 2.701483 4.599350 4.843698 4.766089 19 H 4.543252 3.326389 4.203681 4.889008 5.462273 6 7 8 9 10 6 H 0.000000 7 H 4.988204 0.000000 8 H 4.308388 2.482574 0.000000 9 O 5.193500 3.803814 5.080127 0.000000 10 S 4.844472 4.018714 5.520147 1.454007 0.000000 11 O 3.774930 4.805381 5.792304 2.738905 1.677791 12 C 3.425841 2.164168 3.405488 3.087417 2.658669 13 C 2.162664 3.419958 3.879244 3.619954 3.029777 14 C 4.628427 2.761848 4.658912 2.681686 1.870064 15 H 5.549001 2.458885 4.748955 2.914221 2.475110 16 H 4.925655 3.596360 5.470691 3.588074 2.451509 17 C 2.773336 4.627127 5.351311 3.764688 2.749924 18 H 2.486560 5.548386 5.909270 4.491129 3.591091 19 H 3.571190 4.950209 5.969862 4.379706 3.133731 11 12 13 14 15 11 O 0.000000 12 C 2.860221 0.000000 13 C 2.391315 1.410533 0.000000 14 C 2.641329 1.482458 2.473023 0.000000 15 H 3.631346 2.171814 3.424995 1.100371 0.000000 16 H 2.831383 2.172800 2.819010 1.101976 1.766109 17 C 1.446791 2.469121 1.494932 2.757914 3.856638 18 H 2.010770 3.427985 2.193748 3.852283 4.948031 19 H 2.067464 2.841470 2.184637 2.789569 3.842603 16 17 18 19 16 H 0.000000 17 C 2.723537 0.000000 18 H 3.804880 1.106330 0.000000 19 H 2.314468 1.106057 1.804254 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): 1.7922252 0.8589628 0.7095936 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 346.2466250130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000435 -0.000219 -0.000030 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691029212874E-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=4.18D-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 -0.001539866 0.000376217 0.002083399 2 6 0.000127770 -0.000456335 -0.000255112 3 6 -0.000290836 -0.000839499 -0.000634792 4 6 -0.001878096 0.000347740 0.001989061 5 1 -0.000230787 0.000104250 0.000364083 6 1 -0.000014802 -0.000016051 0.000057833 7 1 -0.000082385 -0.000055695 -0.000003389 8 1 -0.000290993 0.000114052 0.000364690 9 8 -0.004345908 0.005737798 0.000236659 10 16 0.003417026 0.000421959 0.009245638 11 8 0.002163402 0.001318173 -0.001067470 12 6 0.001230901 -0.001901334 -0.003555871 13 6 0.001591161 -0.001725949 -0.003419851 14 6 0.000385738 -0.002604995 -0.001269100 15 1 -0.000030975 -0.000309200 -0.000341593 16 1 -0.000257558 -0.000491192 0.000126492 17 6 0.000275753 -0.000083417 -0.003262565 18 1 -0.000057061 -0.000092831 -0.000386021 19 1 -0.000172484 0.000156307 -0.000272090 ------------------------------------------------------------------- Cartesian Forces: Max 0.009245638 RMS 0.002000959 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 = 0.003858209 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26494 NET REACTION COORDINATE UP TO THIS POINT = 5.04226 # 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 -2.839032 0.148601 -0.700895 2 6 0 -1.940120 1.185775 -0.447204 3 6 0 -1.461030 -1.386688 0.581245 4 6 0 -2.597069 -1.132804 -0.188218 5 1 0 -3.723388 0.331189 -1.308547 6 1 0 -2.128618 2.182877 -0.841750 7 1 0 -1.280662 -2.383611 0.978408 8 1 0 -3.296191 -1.940795 -0.401940 9 8 0 1.696397 -1.293748 -1.120807 10 16 0 1.978160 -0.288896 -0.107187 11 8 0 1.514023 1.310466 -0.334667 12 6 0 -0.519368 -0.367154 0.783954 13 6 0 -0.767172 0.922726 0.269576 14 6 0 0.834773 -0.643336 1.321398 15 1 0 0.968635 -1.680934 1.664472 16 1 0 1.113512 0.005918 2.167123 17 6 0 0.367511 1.894820 0.323515 18 1 0 0.193983 2.824192 -0.251535 19 1 0 0.673081 2.155379 1.354180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395755 0.000000 3 C 2.428968 2.811547 0.000000 4 C 1.401207 2.423729 1.395391 0.000000 5 H 1.088423 2.156913 3.411844 2.160325 0.000000 6 H 2.159354 1.088766 3.900305 3.411787 2.487960 7 H 3.414773 3.899714 1.088176 2.158347 4.308969 8 H 2.159616 3.408286 2.154415 1.089632 2.483212 9 O 4.777742 4.452643 3.588170 4.396530 5.661249 10 S 4.873319 4.200379 3.675203 4.653114 5.859644 11 O 4.520304 3.458225 4.118796 4.784569 5.416447 12 C 2.802075 2.438417 1.402593 2.418301 3.889986 13 C 2.415303 1.399562 2.431454 2.789857 3.402881 14 C 4.267749 3.764788 2.524106 3.781013 5.351929 15 H 4.841538 4.597613 2.676422 4.055509 5.907839 16 H 4.885540 4.189444 3.329058 4.540125 5.965039 17 C 3.792178 2.534149 3.765405 4.268150 4.673759 18 H 4.069385 2.697609 4.600446 4.842706 4.762157 19 H 4.537118 3.318725 4.206911 4.887231 5.454056 6 7 8 9 10 6 H 0.000000 7 H 4.988468 0.000000 8 H 4.308286 2.482701 0.000000 9 O 5.176440 3.802287 5.085408 0.000000 10 S 4.849213 4.023216 5.534838 1.454835 0.000000 11 O 3.779823 4.814627 5.806323 2.726392 1.680812 12 C 3.425676 2.164134 3.404913 3.065340 2.652905 13 C 2.162535 3.420231 3.878998 3.593758 3.024372 14 C 4.631238 2.760664 4.660274 2.670168 1.863817 15 H 5.550059 2.454338 4.746190 2.904708 2.468944 16 H 4.929896 3.585382 5.462166 3.583207 2.450922 17 C 2.769743 4.631450 5.353591 3.744192 2.747419 18 H 2.480748 5.550545 5.908387 4.468816 3.591023 19 H 3.559828 4.955880 5.968058 4.366831 3.132619 11 12 13 14 15 11 O 0.000000 12 C 2.863635 0.000000 13 C 2.391506 1.410597 0.000000 14 C 2.649768 1.482842 2.474895 0.000000 15 H 3.639022 2.171515 3.426048 1.101013 0.000000 16 H 2.849773 2.172242 2.824570 1.102033 1.766102 17 C 1.445394 2.472870 1.495119 2.767008 3.865945 18 H 2.010170 3.430131 2.193387 3.861150 4.956544 19 H 2.067187 2.847853 2.184063 2.803573 3.860173 16 17 18 19 16 H 0.000000 17 C 2.742874 0.000000 18 H 3.825979 1.106584 0.000000 19 H 2.339880 1.106135 1.804208 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): 1.7998797 0.8584714 0.7087750 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 346.3113414340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000477 -0.000236 -0.000030 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700222453733E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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 -0.001662951 0.000317787 0.001992799 2 6 0.000045884 -0.000575702 -0.000441236 3 6 -0.000391965 -0.000750416 -0.000733987 4 6 -0.001911696 0.000250597 0.001834909 5 1 -0.000233276 0.000097511 0.000358950 6 1 0.000000232 -0.000037897 -0.000005297 7 1 -0.000058808 -0.000061924 -0.000051964 8 1 -0.000272897 0.000100039 0.000337341 9 8 -0.003456082 0.005363374 -0.000131529 10 16 0.003636171 0.000555620 0.007317291 11 8 0.002497163 0.000791097 -0.000478675 12 6 0.000757979 -0.001559799 -0.002739243 13 6 0.001235026 -0.001503517 -0.002951413 14 6 -0.000063462 -0.002047424 -0.000590075 15 1 -0.000050490 -0.000232391 -0.000239437 16 1 -0.000245850 -0.000383704 0.000116384 17 6 0.000343000 -0.000331957 -0.002969937 18 1 -0.000016519 -0.000117864 -0.000369876 19 1 -0.000151459 0.000126569 -0.000255003 ------------------------------------------------------------------- Cartesian Forces: Max 0.007317291 RMS 0.001717760 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 = 0.004227298 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.30758 # 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 -2.845583 0.149679 -0.693377 2 6 0 -1.940045 1.183521 -0.449172 3 6 0 -1.462631 -1.389457 0.578499 4 6 0 -2.604454 -1.131901 -0.181425 5 1 0 -3.734861 0.335525 -1.292832 6 1 0 -2.128382 2.180902 -0.843125 7 1 0 -1.283053 -2.386571 0.975502 8 1 0 -3.309023 -1.937150 -0.387379 9 8 0 1.687582 -1.278976 -1.121819 10 16 0 1.983355 -0.288082 -0.097525 11 8 0 1.521532 1.312272 -0.335257 12 6 0 -0.517075 -0.372613 0.774533 13 6 0 -0.762865 0.917234 0.258926 14 6 0 0.834077 -0.650292 1.319545 15 1 0 0.966251 -1.690900 1.655487 16 1 0 1.103451 -0.008090 2.173579 17 6 0 0.368820 1.893227 0.312551 18 1 0 0.193586 2.818914 -0.268354 19 1 0 0.666544 2.161056 1.343773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395874 0.000000 3 C 2.428820 2.811450 0.000000 4 C 1.400959 2.423698 1.395557 0.000000 5 H 1.088439 2.156901 3.411814 2.160182 0.000000 6 H 2.159321 1.088778 3.900219 3.411621 2.487655 7 H 3.414561 3.899602 1.088162 2.158420 4.308888 8 H 2.159460 3.408300 2.154542 1.089615 2.483191 9 O 4.772232 4.435767 3.581498 4.396310 5.660278 10 S 4.885214 4.205037 3.680333 4.665518 5.875001 11 O 4.533383 3.465843 4.127895 4.798063 5.431450 12 C 2.801696 2.438002 1.402312 2.418166 3.889680 13 C 2.415313 1.399309 2.431589 2.790039 3.402807 14 C 4.269861 3.766562 2.523962 3.782639 5.354582 15 H 4.840969 4.597657 2.673993 4.054215 5.907575 16 H 4.882540 4.190660 3.322233 4.534044 5.961823 17 C 3.792655 2.532738 3.768415 4.270336 4.673744 18 H 4.067187 2.694362 4.601152 4.842058 4.759146 19 H 4.531077 3.311274 4.210128 4.885615 5.445789 6 7 8 9 10 6 H 0.000000 7 H 4.988367 0.000000 8 H 4.308129 2.482737 0.000000 9 O 5.158489 3.801340 5.093001 0.000000 10 S 4.853677 4.027960 5.550920 1.455517 0.000000 11 O 3.786069 4.823404 5.822003 2.713083 1.682537 12 C 3.425430 2.164056 3.404819 3.046006 2.649486 13 C 2.162408 3.420411 3.879193 3.568542 3.020194 14 C 4.633462 2.759578 4.662068 2.661573 1.860141 15 H 5.550736 2.450654 4.744672 2.898866 2.464843 16 H 4.933248 3.576026 5.454329 3.579945 2.451640 17 C 2.766652 4.635176 5.356138 3.722825 2.744630 18 H 2.475673 5.552001 5.907841 4.444449 3.589690 19 H 3.548877 4.961600 5.966349 4.353790 3.132029 11 12 13 14 15 11 O 0.000000 12 C 2.868168 0.000000 13 C 2.393236 1.410663 0.000000 14 C 2.657559 1.483157 2.476343 0.000000 15 H 3.645606 2.171225 3.426747 1.101451 0.000000 16 H 2.865729 2.171707 2.829356 1.101980 1.766096 17 C 1.444268 2.476341 1.495375 2.774885 3.873806 18 H 2.009449 3.431981 2.192991 3.868726 4.963527 19 H 2.066538 2.853852 2.183391 2.816440 3.876153 16 17 18 19 16 H 0.000000 17 C 2.760093 0.000000 18 H 3.844846 1.106822 0.000000 19 H 2.363189 1.106251 1.804278 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): 1.8079345 0.8572881 0.7076941 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 346.3496901719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000493 -0.000227 -0.000048 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708264372620E-01 A.U. after 16 cycles NFock= 15 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=9.11D-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=9.50D-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 -0.001686937 0.000280869 0.001888428 2 6 -0.000015656 -0.000631627 -0.000556982 3 6 -0.000466731 -0.000654031 -0.000702229 4 6 -0.001865579 0.000199077 0.001704179 5 1 -0.000224264 0.000090754 0.000345939 6 1 0.000009671 -0.000051474 -0.000047949 7 1 -0.000047953 -0.000060784 -0.000071539 8 1 -0.000249591 0.000087626 0.000308651 9 8 -0.002608891 0.004924511 -0.000420167 10 16 0.003425174 0.000427430 0.005959395 11 8 0.002621865 0.000505062 0.000066382 12 6 0.000447811 -0.001302107 -0.002176655 13 6 0.000964746 -0.001327596 -0.002595508 14 6 -0.000240340 -0.001555296 -0.000345824 15 1 -0.000049661 -0.000170625 -0.000166917 16 1 -0.000218542 -0.000284591 0.000088638 17 6 0.000343335 -0.000454603 -0.002690094 18 1 0.000007218 -0.000131679 -0.000349284 19 1 -0.000145672 0.000109084 -0.000238461 ------------------------------------------------------------------- Cartesian Forces: Max 0.005959395 RMS 0.001495993 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 = 0.004556862 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 5.57306 # 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 -2.852935 0.150744 -0.685369 2 6 0 -1.940184 1.180864 -0.451776 3 6 0 -1.464695 -1.392164 0.575711 4 6 0 -2.612492 -1.131049 -0.174238 5 1 0 -3.747381 0.340041 -1.276008 6 1 0 -2.127761 2.178158 -0.846382 7 1 0 -1.285382 -2.389687 0.971797 8 1 0 -3.322360 -1.933594 -0.372286 9 8 0 1.680240 -1.263775 -1.123800 10 16 0 1.988740 -0.287457 -0.088534 11 8 0 1.530205 1.313625 -0.334253 12 6 0 -0.515564 -0.377797 0.765881 13 6 0 -0.759025 0.911736 0.248227 14 6 0 0.832802 -0.656263 1.318117 15 1 0 0.963728 -1.699155 1.648443 16 1 0 1.093389 -0.019634 2.178958 17 6 0 0.370167 1.891115 0.301328 18 1 0 0.193975 2.812608 -0.286345 19 1 0 0.659225 2.166894 1.333082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396004 0.000000 3 C 2.428600 2.811102 0.000000 4 C 1.400736 2.423627 1.395724 0.000000 5 H 1.088449 2.156920 3.411752 2.160086 0.000000 6 H 2.159215 1.088804 3.899898 3.411392 2.487252 7 H 3.414266 3.899251 1.088159 2.158423 4.308768 8 H 2.159362 3.408310 2.154708 1.089593 2.483298 9 O 4.768937 4.419880 3.577071 4.398504 5.661666 10 S 4.897964 4.210030 3.686165 4.678710 5.891259 11 O 4.548351 3.474916 4.137482 4.812897 5.448641 12 C 2.801569 2.437551 1.402125 2.418331 3.889633 13 C 2.415610 1.399132 2.431702 2.790482 3.402999 14 C 4.271987 3.767892 2.524126 3.784521 5.357255 15 H 4.841046 4.597623 2.672496 4.053920 5.908069 16 H 4.879228 4.191005 3.316328 4.528391 5.958121 17 C 3.793527 2.531668 3.771197 4.272692 4.674187 18 H 4.065513 2.691578 4.601569 4.841617 4.756817 19 H 4.524851 3.303771 4.213258 4.883910 5.437180 6 7 8 9 10 6 H 0.000000 7 H 4.988044 0.000000 8 H 4.307939 2.482712 0.000000 9 O 5.140499 3.801858 5.102885 0.000000 10 S 4.857898 4.032809 5.567591 1.456071 0.000000 11 O 3.793470 4.831958 5.838944 2.699793 1.683478 12 C 3.425124 2.163960 3.405001 3.029424 2.647589 13 C 2.162275 3.420527 3.879643 3.544759 3.016900 14 C 4.635076 2.758877 4.664162 2.655218 1.857654 15 H 5.551127 2.448098 4.744351 2.896252 2.461834 16 H 4.935461 3.568324 5.447103 3.577777 2.452531 17 C 2.763924 4.638495 5.358816 3.701433 2.741887 18 H 2.471159 5.552954 5.907489 4.418960 3.587578 19 H 3.538005 4.967339 5.964504 4.341455 3.132482 11 12 13 14 15 11 O 0.000000 12 C 2.873391 0.000000 13 C 2.396116 1.410721 0.000000 14 C 2.664049 1.483442 2.477337 0.000000 15 H 3.650866 2.170992 3.427132 1.101762 0.000000 16 H 2.878301 2.171127 2.833127 1.101929 1.766082 17 C 1.443310 2.479575 1.495686 2.781551 3.880344 18 H 2.008670 3.433556 2.192553 3.874979 4.969097 19 H 2.065594 2.859598 2.182605 2.828528 3.890824 16 17 18 19 16 H 0.000000 17 C 2.774799 0.000000 18 H 3.861122 1.107047 0.000000 19 H 2.384305 1.106402 1.804425 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): 1.8162702 0.8555809 0.7063896 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 346.3674170175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000506 -0.000202 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715369852017E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-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=8.70D-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=8.94D-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=5.75D-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 -0.001633128 0.000251858 0.001763817 2 6 -0.000069795 -0.000638677 -0.000620716 3 6 -0.000513695 -0.000555288 -0.000599410 4 6 -0.001768842 0.000174260 0.001601869 5 1 -0.000207646 0.000082556 0.000326495 6 1 0.000012225 -0.000058548 -0.000072563 7 1 -0.000044448 -0.000054051 -0.000070254 8 1 -0.000225716 0.000078306 0.000284719 9 8 -0.001850780 0.004444113 -0.000635661 10 16 0.003063523 0.000213890 0.004905304 11 8 0.002600483 0.000363174 0.000546118 12 6 0.000251627 -0.001098087 -0.001801161 13 6 0.000758584 -0.001173261 -0.002322232 14 6 -0.000308397 -0.001179468 -0.000273786 15 1 -0.000045312 -0.000125333 -0.000115031 16 1 -0.000189458 -0.000205296 0.000059857 17 6 0.000297779 -0.000482382 -0.002426365 18 1 0.000020719 -0.000137683 -0.000326838 19 1 -0.000147723 0.000099915 -0.000224161 ------------------------------------------------------------------- Cartesian Forces: Max 0.004905304 RMS 0.001310039 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 = 0.005024308 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 5.83860 # 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 -2.860826 0.151788 -0.677019 2 6 0 -1.940565 1.177941 -0.454916 3 6 0 -1.467191 -1.394726 0.573172 4 6 0 -2.620996 -1.130180 -0.166596 5 1 0 -3.760540 0.344595 -1.258457 6 1 0 -2.127025 2.174860 -0.851083 7 1 0 -1.287900 -2.392709 0.968103 8 1 0 -3.336039 -1.930052 -0.356555 9 8 0 1.674577 -1.248472 -1.126696 10 16 0 1.994096 -0.287147 -0.080180 11 8 0 1.539733 1.314762 -0.331504 12 6 0 -0.514628 -0.382715 0.757682 13 6 0 -0.755602 0.906275 0.237385 14 6 0 0.831170 -0.661416 1.316707 15 1 0 0.961121 -1.705951 1.642955 16 1 0 1.083547 -0.028956 2.183043 17 6 0 0.371369 1.888752 0.289944 18 1 0 0.194898 2.805527 -0.305379 19 1 0 0.650791 2.173192 1.322196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396138 0.000000 3 C 2.428353 2.810634 0.000000 4 C 1.400533 2.423539 1.395889 0.000000 5 H 1.088453 2.156955 3.411679 2.160020 0.000000 6 H 2.159071 1.088836 3.899465 3.411132 2.486804 7 H 3.413940 3.898782 1.088158 2.158395 4.308638 8 H 2.159300 3.408319 2.154892 1.089571 2.483475 9 O 4.767895 4.405454 3.575143 4.403151 5.665309 10 S 4.911125 4.215266 3.692439 4.692254 5.907899 11 O 4.564736 3.485172 4.147452 4.828727 5.467482 12 C 2.801555 2.437075 1.401994 2.418633 3.889697 13 C 2.416062 1.399007 2.431813 2.791066 3.403334 14 C 4.274001 3.768872 2.524490 3.786473 5.359789 15 H 4.841565 4.597573 2.671703 4.054325 5.909062 16 H 4.875521 4.190546 3.311083 4.522957 5.953876 17 C 3.794622 2.530832 3.773824 4.275118 4.674895 18 H 4.064222 2.689164 4.601795 4.841313 4.755001 19 H 4.518229 3.296024 4.216268 4.881942 5.428017 6 7 8 9 10 6 H 0.000000 7 H 4.987611 0.000000 8 H 4.307734 2.482669 0.000000 9 O 5.123216 3.804436 5.115070 0.000000 10 S 4.862038 4.037794 5.584430 1.456515 0.000000 11 O 3.801953 4.840437 5.856842 2.687133 1.683960 12 C 3.424783 2.163863 3.405310 3.015466 2.646666 13 C 2.162145 3.420612 3.880228 3.522701 3.014290 14 C 4.636238 2.758506 4.666355 2.650697 1.855739 15 H 5.551357 2.446458 4.744875 2.896425 2.459519 16 H 4.936649 3.561904 5.440263 3.576438 2.453149 17 C 2.761480 4.641550 5.361539 3.680679 2.739484 18 H 2.467157 5.553567 5.907270 4.393054 3.585033 19 H 3.526954 4.973062 5.962350 4.330473 3.134389 11 12 13 14 15 11 O 0.000000 12 C 2.878915 0.000000 13 C 2.399804 1.410770 0.000000 14 C 2.669071 1.483696 2.477991 0.000000 15 H 3.654858 2.170828 3.427315 1.101988 0.000000 16 H 2.887322 2.170474 2.835967 1.101924 1.766067 17 C 1.442476 2.482606 1.496024 2.787296 3.885915 18 H 2.007896 3.434881 2.192077 3.880168 4.973583 19 H 2.064423 2.865228 2.181704 2.840347 3.904733 16 17 18 19 16 H 0.000000 17 C 2.787226 0.000000 18 H 3.875078 1.107261 0.000000 19 H 2.403703 1.106583 1.804628 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): 1.8247108 0.8534715 0.7048874 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 346.3667185641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721683400637E-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=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-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=6.03D-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 -0.001530152 0.000224625 0.001621184 2 6 -0.000117847 -0.000616042 -0.000648234 3 6 -0.000540234 -0.000456343 -0.000466152 4 6 -0.001648028 0.000163892 0.001520057 5 1 -0.000186939 0.000073269 0.000301916 6 1 0.000010066 -0.000061063 -0.000084568 7 1 -0.000044387 -0.000044516 -0.000057251 8 1 -0.000202897 0.000071881 0.000265748 9 8 -0.001201665 0.003950248 -0.000780015 10 16 0.002676494 0.000014238 0.004034342 11 8 0.002486485 0.000297343 0.000950304 12 6 0.000127925 -0.000928525 -0.001540841 13 6 0.000598391 -0.001032490 -0.002100726 14 6 -0.000331337 -0.000914888 -0.000270691 15 1 -0.000041969 -0.000093907 -0.000080379 16 1 -0.000162672 -0.000147894 0.000035428 17 6 0.000232144 -0.000455414 -0.002183216 18 1 0.000028943 -0.000139422 -0.000303902 19 1 -0.000152320 0.000095007 -0.000213003 ------------------------------------------------------------------- Cartesian Forces: Max 0.004034342 RMS 0.001151173 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 = 0.005778377 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.10417 # 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 -2.869036 0.152792 -0.668490 2 6 0 -1.941208 1.174856 -0.458507 3 6 0 -1.470097 -1.397063 0.571090 4 6 0 -2.629832 -1.129246 -0.158450 5 1 0 -3.773983 0.349060 -1.240574 6 1 0 -2.126387 2.171176 -0.856867 7 1 0 -1.290770 -2.395435 0.965016 8 1 0 -3.349966 -1.926454 -0.340063 9 8 0 1.670684 -1.233350 -1.130397 10 16 0 1.999316 -0.287164 -0.072480 11 8 0 1.549853 1.315827 -0.326943 12 6 0 -0.514119 -0.387356 0.749737 13 6 0 -0.752562 0.900900 0.226366 14 6 0 0.829294 -0.665988 1.315082 15 1 0 0.958380 -1.711670 1.638537 16 1 0 1.074051 -0.036551 2.185855 17 6 0 0.372302 1.886333 0.278470 18 1 0 0.196210 2.797844 -0.325364 19 1 0 0.641074 2.180149 1.311140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396271 0.000000 3 C 2.428093 2.810120 0.000000 4 C 1.400350 2.423453 1.396043 0.000000 5 H 1.088453 2.156996 3.411592 2.159968 0.000000 6 H 2.158909 1.088870 3.898988 3.410870 2.486345 7 H 3.413609 3.898264 1.088156 2.158355 4.308506 8 H 2.159264 3.408335 2.155078 1.089549 2.483681 9 O 4.769046 4.392795 3.575803 4.410210 5.671028 10 S 4.924392 4.220693 3.699039 4.705901 5.924543 11 O 4.582127 3.496382 4.157684 4.845260 5.487494 12 C 2.801564 2.436584 1.401898 2.418976 3.889776 13 C 2.416588 1.398922 2.431938 2.791723 3.403737 14 C 4.275816 3.769616 2.524915 3.788331 5.362076 15 H 4.842283 4.597525 2.671315 4.055076 5.910258 16 H 4.871454 4.189503 3.306229 4.517576 5.949163 17 C 3.795810 2.530151 3.776341 4.277549 4.675723 18 H 4.063222 2.687075 4.601897 4.841117 4.753587 19 H 4.511095 3.287923 4.219142 4.879612 5.418197 6 7 8 9 10 6 H 0.000000 7 H 4.987129 0.000000 8 H 4.307529 2.482633 0.000000 9 O 5.107188 3.809383 5.129517 0.000000 10 S 4.866223 4.043002 5.601222 1.456865 0.000000 11 O 3.811455 4.848893 5.875439 2.675527 1.684146 12 C 3.424423 2.163773 3.405659 3.003992 2.646400 13 C 2.162034 3.420687 3.880887 3.502563 3.012248 14 C 4.637124 2.758297 4.668457 2.647680 1.854128 15 H 5.551516 2.445371 4.745823 2.898821 2.457711 16 H 4.937106 3.556284 5.433592 3.575727 2.453365 17 C 2.759271 4.644426 5.364253 3.661028 2.737596 18 H 2.463670 5.553948 5.907163 4.367228 3.582237 19 H 3.515562 4.978733 5.959786 4.321247 3.137970 11 12 13 14 15 11 O 0.000000 12 C 2.884450 0.000000 13 C 2.404045 1.410807 0.000000 14 C 2.672647 1.483916 2.478449 0.000000 15 H 3.657689 2.170720 3.427400 1.102151 0.000000 16 H 2.893003 2.169742 2.838119 1.101972 1.766058 17 C 1.441745 2.485457 1.496366 2.792445 3.890873 18 H 2.007169 3.435973 2.191568 3.884584 4.977301 19 H 2.063068 2.870840 2.180695 2.852356 3.918434 16 17 18 19 16 H 0.000000 17 C 2.797865 0.000000 18 H 3.887238 1.107464 0.000000 19 H 2.422055 1.106785 1.804881 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): 1.8331023 0.8510491 0.7032088 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 346.3487379713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727318688013E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=4.64D-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 -0.001402118 0.000198374 0.001467322 2 6 -0.000156804 -0.000579012 -0.000651956 3 6 -0.000553934 -0.000360736 -0.000326476 4 6 -0.001520448 0.000161482 0.001448855 5 1 -0.000164972 0.000063811 0.000273850 6 1 0.000005936 -0.000060754 -0.000088950 7 1 -0.000045685 -0.000034208 -0.000039320 8 1 -0.000181644 0.000067641 0.000249996 9 8 -0.000666558 0.003467512 -0.000860208 10 16 0.002316858 -0.000130730 0.003297863 11 8 0.002317404 0.000269575 0.001272098 12 6 0.000047835 -0.000785003 -0.001345721 13 6 0.000471842 -0.000904688 -0.001907737 14 6 -0.000332141 -0.000738918 -0.000297228 15 1 -0.000039781 -0.000073166 -0.000059989 16 1 -0.000138780 -0.000109653 0.000016381 17 6 0.000164607 -0.000403770 -0.001962752 18 1 0.000034533 -0.000139328 -0.000280923 19 1 -0.000156149 0.000091571 -0.000205105 ------------------------------------------------------------------- Cartesian Forces: Max 0.003467512 RMS 0.001015582 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 = 0.006840884 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.36975 # 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 -2.877385 0.153745 -0.659943 2 6 0 -1.942106 1.171675 -0.462480 3 6 0 -1.473405 -1.399110 0.569608 4 6 0 -2.638905 -1.128207 -0.149786 5 1 0 -3.787411 0.353341 -1.222738 6 1 0 -2.125957 2.167221 -0.863474 7 1 0 -1.294102 -2.397725 0.962925 8 1 0 -3.364070 -1.922742 -0.322757 9 8 0 1.668558 -1.218634 -1.134757 10 16 0 2.004357 -0.287453 -0.065463 11 8 0 1.560334 1.316907 -0.320595 12 6 0 -0.513942 -0.391714 0.741956 13 6 0 -0.749879 0.895649 0.215205 14 6 0 0.827250 -0.670215 1.313089 15 1 0 0.955468 -1.716711 1.634655 16 1 0 1.064998 -0.042995 2.187516 17 6 0 0.372901 1.883975 0.266961 18 1 0 0.197825 2.789670 -0.346202 19 1 0 0.630055 2.187864 1.299907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396395 0.000000 3 C 2.427821 2.809594 0.000000 4 C 1.400190 2.423377 1.396175 0.000000 5 H 1.088451 2.157038 3.411483 2.159925 0.000000 6 H 2.158739 1.088903 3.898495 3.410617 2.485892 7 H 3.413281 3.897730 1.088154 2.158309 4.308373 8 H 2.159248 3.408360 2.155254 1.089527 2.483896 9 O 4.772261 4.382058 3.579017 4.419567 5.678595 10 S 4.937557 4.226257 3.705931 4.719518 5.940916 11 O 4.600158 3.508320 4.168067 4.862238 5.508240 12 C 2.801555 2.436084 1.401827 2.419316 3.889824 13 C 2.417145 1.398876 2.432080 2.792423 3.404171 14 C 4.277392 3.770217 2.525285 3.789985 5.364064 15 H 4.842990 4.597465 2.671071 4.055870 5.911406 16 H 4.867147 4.188148 3.301540 4.512157 5.944140 17 C 3.796999 2.529568 3.778768 4.279940 4.676563 18 H 4.062444 2.685281 4.601912 4.841009 4.752486 19 H 4.503420 3.279430 4.221879 4.876888 5.407701 6 7 8 9 10 6 H 0.000000 7 H 4.986627 0.000000 8 H 4.307330 2.482610 0.000000 9 O 5.092735 3.816788 5.146110 0.000000 10 S 4.870496 4.048538 5.617862 1.457138 0.000000 11 O 3.821844 4.857337 5.894496 2.665248 1.684108 12 C 3.424054 2.163691 3.406008 2.994854 2.646624 13 C 2.161951 3.420757 3.881588 3.484455 3.010700 14 C 4.637876 2.758086 4.670329 2.645849 1.852699 15 H 5.551644 2.444497 4.746822 2.902795 2.456287 16 H 4.937185 3.551018 5.426929 3.575460 2.453175 17 C 2.757245 4.647173 5.366918 3.642763 2.736284 18 H 2.460686 5.554163 5.907154 4.341817 3.579253 19 H 3.503748 4.984332 5.956774 4.313966 3.143267 11 12 13 14 15 11 O 0.000000 12 C 2.889813 0.000000 13 C 2.408656 1.410829 0.000000 14 C 2.674881 1.484099 2.478833 0.000000 15 H 3.659468 2.170643 3.427458 1.102270 0.000000 16 H 2.895741 2.168940 2.839867 1.102067 1.766062 17 C 1.441106 2.488146 1.496696 2.797267 3.895498 18 H 2.006518 3.436845 2.191035 3.888473 4.980490 19 H 2.061555 2.876502 2.179591 2.864903 3.932385 16 17 18 19 16 H 0.000000 17 C 2.807267 0.000000 18 H 3.898168 1.107657 0.000000 19 H 2.440032 1.107003 1.805179 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): 1.8413304 0.8483823 0.7013749 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 346.3145459965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732370891360E-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=7.48D-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 -0.001265227 0.000174465 0.001310139 2 6 -0.000183782 -0.000537038 -0.000640630 3 6 -0.000559863 -0.000272535 -0.000194010 4 6 -0.001395616 0.000163688 0.001380785 5 1 -0.000143654 0.000055018 0.000244107 6 1 0.000001847 -0.000058919 -0.000089108 7 1 -0.000047378 -0.000024319 -0.000020640 8 1 -0.000162148 0.000064959 0.000235788 9 8 -0.000241114 0.003015225 -0.000888416 10 16 0.002004027 -0.000213925 0.002676138 11 8 0.002117069 0.000259868 0.001508398 12 6 -0.000006233 -0.000664582 -0.001187081 13 6 0.000371498 -0.000791542 -0.001730071 14 6 -0.000320169 -0.000627387 -0.000334779 15 1 -0.000038005 -0.000060270 -0.000050319 16 1 -0.000117680 -0.000086138 0.000002423 17 6 0.000105256 -0.000345914 -0.001764816 18 1 0.000038645 -0.000138655 -0.000257964 19 1 -0.000157473 0.000088001 -0.000199944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015225 RMS 0.000900379 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 = 0.008192925 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.63535 # 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 -2.885736 0.154646 -0.651519 2 6 0 -1.943226 1.168438 -0.466776 3 6 0 -1.477113 -1.400826 0.568816 4 6 0 -2.648146 -1.127028 -0.140628 5 1 0 -3.800588 0.357392 -1.205284 6 1 0 -2.125746 2.163067 -0.870730 7 1 0 -1.297972 -2.399499 0.962055 8 1 0 -3.378291 -1.918865 -0.304661 9 8 0 1.668123 -1.204481 -1.139621 10 16 0 2.009211 -0.287927 -0.059136 11 8 0 1.570963 1.318050 -0.312581 12 6 0 -0.514037 -0.395797 0.734323 13 6 0 -0.747527 0.890540 0.203978 14 6 0 0.825100 -0.674305 1.310633 15 1 0 0.952384 -1.721434 1.630809 16 1 0 1.056463 -0.048846 2.188195 17 6 0 0.373144 1.881736 0.255464 18 1 0 0.199686 2.781069 -0.367770 19 1 0 0.617836 2.196347 1.288471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396506 0.000000 3 C 2.427536 2.809063 0.000000 4 C 1.400052 2.423314 1.396279 0.000000 5 H 1.088446 2.157077 3.411349 2.159888 0.000000 6 H 2.158563 1.088935 3.897994 3.410378 2.485455 7 H 3.412957 3.897191 1.088153 2.158255 4.308236 8 H 2.159251 3.408392 2.155413 1.089507 2.484110 9 O 4.777353 4.373249 3.584664 4.431045 5.687755 10 S 4.950484 4.231895 3.713129 4.733044 5.956833 11 O 4.618501 3.520751 4.178506 4.879431 5.529317 12 C 2.801518 2.435581 1.401782 2.419640 3.889831 13 C 2.417717 1.398870 2.432234 2.793150 3.404621 14 C 4.278727 3.770745 2.525531 3.791378 5.365745 15 H 4.843538 4.597368 2.670781 4.056491 5.912333 16 H 4.862748 4.186740 3.296854 4.506664 5.938996 17 C 3.798125 2.529030 3.781118 4.282259 4.677333 18 H 4.061827 2.683738 4.601857 4.840966 4.751613 19 H 4.495234 3.270555 4.224496 4.873785 5.396577 6 7 8 9 10 6 H 0.000000 7 H 4.986114 0.000000 8 H 4.307142 2.482601 0.000000 9 O 5.079973 3.826595 5.164668 0.000000 10 S 4.874826 4.054508 5.634307 1.457347 0.000000 11 O 3.832916 4.865764 5.913780 2.656425 1.683881 12 C 3.423681 2.163618 3.406344 2.987885 2.647261 13 C 2.161900 3.420823 3.882317 3.468391 3.009588 14 C 4.638590 2.757759 4.671894 2.644905 1.851399 15 H 5.551751 2.443585 4.747607 2.907715 2.455146 16 H 4.937210 3.545752 5.420179 3.575469 2.452628 17 C 2.755342 4.649825 5.369503 3.626012 2.735530 18 H 2.458155 5.554250 5.907222 4.317021 3.576083 19 H 3.491490 4.989857 5.953324 4.308638 3.150173 11 12 13 14 15 11 O 0.000000 12 C 2.894910 0.000000 13 C 2.413502 1.410832 0.000000 14 C 2.675932 1.484246 2.479230 0.000000 15 H 3.660310 2.170574 3.427529 1.102358 0.000000 16 H 2.896031 2.168084 2.841468 1.102199 1.766087 17 C 1.440551 2.490693 1.497005 2.801962 3.899991 18 H 2.005959 3.437511 2.190481 3.892016 4.983313 19 H 2.059909 2.882261 2.178411 2.878210 3.946914 16 17 18 19 16 H 0.000000 17 C 2.815941 0.000000 18 H 3.908381 1.107839 0.000000 19 H 2.458209 1.107230 1.805514 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): 1.8493200 0.8455266 0.6994095 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 346.2654851206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736919913743E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-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 -0.001129197 0.000154182 0.001156557 2 6 -0.000197667 -0.000495059 -0.000619841 3 6 -0.000560195 -0.000194851 -0.000076133 4 6 -0.001277885 0.000168823 0.001311533 5 1 -0.000124006 0.000047397 0.000214357 6 1 -0.000001151 -0.000056361 -0.000087016 7 1 -0.000049008 -0.000015436 -0.000003511 8 1 -0.000144472 0.000063358 0.000222062 9 8 0.000085089 0.002606997 -0.000878655 10 16 0.001740642 -0.000244462 0.002158712 11 8 0.001900770 0.000256989 0.001661060 12 6 -0.000044182 -0.000565941 -0.001050249 13 6 0.000292664 -0.000694077 -0.001562273 14 6 -0.000300497 -0.000559690 -0.000372237 15 1 -0.000036056 -0.000052823 -0.000047665 16 1 -0.000099261 -0.000072923 -0.000007165 17 6 0.000058315 -0.000291801 -0.001587869 18 1 0.000041730 -0.000137822 -0.000235060 19 1 -0.000155634 0.000083501 -0.000196609 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606997 RMS 0.000802533 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 = 0.009805662 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 6.90097 # 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 -2.893980 0.155506 -0.643336 2 6 0 -1.944510 1.165170 -0.471346 3 6 0 -1.481219 -1.402193 0.568757 4 6 0 -2.657504 -1.125680 -0.131025 5 1 0 -3.813336 0.361211 -1.188472 6 1 0 -2.125696 2.158764 -0.878519 7 1 0 -1.302431 -2.400729 0.962506 8 1 0 -3.392582 -1.914773 -0.285855 9 8 0 1.669251 -1.190967 -1.144846 10 16 0 2.013893 -0.288495 -0.053478 11 8 0 1.581548 1.319271 -0.303100 12 6 0 -0.514363 -0.399634 0.726859 13 6 0 -0.745473 0.885568 0.192780 14 6 0 0.822896 -0.678431 1.307670 15 1 0 0.949158 -1.726138 1.626597 16 1 0 1.048487 -0.054576 2.188072 17 6 0 0.373047 1.879629 0.244013 18 1 0 0.201750 2.772081 -0.389921 19 1 0 0.604596 2.205540 1.276796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396601 0.000000 3 C 2.427239 2.808524 0.000000 4 C 1.399936 2.423257 1.396353 0.000000 5 H 1.088441 2.157112 3.411190 2.159858 0.000000 6 H 2.158382 1.088966 3.897483 3.410152 2.485035 7 H 3.412637 3.896644 1.088153 2.158189 4.308092 8 H 2.159271 3.408426 2.155553 1.089486 2.484322 9 O 4.784096 4.366263 3.592563 4.444424 5.698238 10 S 4.963093 4.237536 3.720660 4.746456 5.972180 11 O 4.636859 3.533431 4.188919 4.896627 5.550363 12 C 2.801463 2.435083 1.401760 2.419951 3.889808 13 C 2.418297 1.398904 2.432392 2.793892 3.405083 14 C 4.279842 3.771247 2.525623 3.792501 5.367144 15 H 4.843851 4.597211 2.670337 4.056821 5.912951 16 H 4.858400 4.185490 3.292061 4.501094 5.933907 17 C 3.799139 2.528490 3.783400 4.284481 4.677971 18 H 4.061309 2.682392 4.601740 4.840961 4.750884 19 H 4.486600 3.261336 4.227018 4.870347 5.384907 6 7 8 9 10 6 H 0.000000 7 H 4.985590 0.000000 8 H 4.306966 2.482597 0.000000 9 O 5.068851 3.838665 5.184970 0.000000 10 S 4.879136 4.061005 5.650553 1.457504 0.000000 11 O 3.844413 4.874165 5.933069 2.649061 1.683492 12 C 3.423307 2.163553 3.406667 2.982894 2.648274 13 C 2.161880 3.420880 3.883064 3.454292 3.008849 14 C 4.639320 2.757256 4.673127 2.644588 1.850203 15 H 5.551828 2.442487 4.748027 2.913046 2.454207 16 H 4.937438 3.540235 5.413293 3.575623 2.451790 17 C 2.753491 4.652410 5.371984 3.610766 2.735259 18 H 2.455991 5.554240 5.907339 4.292927 3.572700 19 H 3.478802 4.995322 5.949478 4.305125 3.158475 11 12 13 14 15 11 O 0.000000 12 C 2.899705 0.000000 13 C 2.418475 1.410814 0.000000 14 C 2.675994 1.484362 2.479688 0.000000 15 H 3.660350 2.170492 3.427625 1.102427 0.000000 16 H 2.894400 2.167189 2.843124 1.102358 1.766137 17 C 1.440072 2.493126 1.497288 2.806671 3.904484 18 H 2.005502 3.437992 2.189910 3.895340 4.985874 19 H 2.058150 2.888154 2.177178 2.892386 3.962218 16 17 18 19 16 H 0.000000 17 C 2.824311 0.000000 18 H 3.918291 1.108010 0.000000 19 H 2.477012 1.107462 1.805879 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): 1.8570308 0.8425290 0.6973389 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 346.2032610242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000578 -0.000101 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741031170206E-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=3.80D-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 -0.000999286 0.000138144 0.001011644 2 6 -0.000199598 -0.000455203 -0.000592992 3 6 -0.000555509 -0.000129238 0.000023460 4 6 -0.001168389 0.000175561 0.001239411 5 1 -0.000106430 0.000041112 0.000185904 6 1 -0.000002755 -0.000053538 -0.000083704 7 1 -0.000050288 -0.000007805 0.000010972 8 1 -0.000128525 0.000062486 0.000208323 9 8 0.000325798 0.002250222 -0.000843928 10 16 0.001521232 -0.000237419 0.001736400 11 8 0.001679203 0.000254413 0.001736983 12 6 -0.000071247 -0.000486974 -0.000928288 13 6 0.000231689 -0.000612026 -0.001403074 14 6 -0.000276556 -0.000519745 -0.000402740 15 1 -0.000033712 -0.000048850 -0.000048912 16 1 -0.000083431 -0.000066332 -0.000013257 17 6 0.000024509 -0.000245864 -0.001429734 18 1 0.000043963 -0.000136773 -0.000212363 19 1 -0.000150669 0.000077830 -0.000194104 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250222 RMS 0.000718858 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 = 0.011640201 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.16662 # 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 -2.902041 0.156347 -0.635471 2 6 0 -1.945891 1.161881 -0.476146 3 6 0 -1.485714 -1.403215 0.569432 4 6 0 -2.666942 -1.124137 -0.121035 5 1 0 -3.825539 0.364825 -1.172480 6 1 0 -2.125717 2.154340 -0.886755 7 1 0 -1.307503 -2.401421 0.964281 8 1 0 -3.406908 -1.910421 -0.266443 9 8 0 1.671781 -1.178094 -1.150317 10 16 0 2.018425 -0.289076 -0.048434 11 8 0 1.591918 1.320567 -0.292403 12 6 0 -0.514889 -0.403270 0.719595 13 6 0 -0.743678 0.880711 0.181700 14 6 0 0.820680 -0.682720 1.304200 15 1 0 0.945840 -1.731044 1.621737 16 1 0 1.041076 -0.060550 2.187329 17 6 0 0.372648 1.877638 0.232633 18 1 0 0.203985 2.762730 -0.412508 19 1 0 0.590553 2.215340 1.264846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396677 0.000000 3 C 2.426934 2.807974 0.000000 4 C 1.399841 2.423200 1.396399 0.000000 5 H 1.088435 2.157141 3.411012 2.159836 0.000000 6 H 2.158193 1.088996 3.896958 3.409936 2.484632 7 H 3.412321 3.896087 1.088154 2.158111 4.307943 8 H 2.159306 3.408458 2.155674 1.089466 2.484532 9 O 4.792249 4.360911 3.602498 4.459468 5.709783 10 S 4.975339 4.243114 3.728546 4.759754 5.986901 11 O 4.654973 3.546130 4.199235 4.913638 5.571070 12 C 2.801406 2.434597 1.401764 2.420257 3.889772 13 C 2.418884 1.398976 2.432545 2.794639 3.405556 14 C 4.280772 3.771751 2.525560 3.793370 5.368301 15 H 4.843906 4.596981 2.669696 4.056820 5.913238 16 H 4.854216 4.184544 3.287097 4.495460 5.929014 17 C 3.800004 2.527903 3.785623 4.286588 4.678431 18 H 4.060830 2.681181 4.601564 4.840962 4.750218 19 H 4.477596 3.251827 4.229472 4.866626 5.372786 6 7 8 9 10 6 H 0.000000 7 H 4.985055 0.000000 8 H 4.306799 2.482592 0.000000 9 O 5.059207 3.852816 5.206786 0.000000 10 S 4.883337 4.068094 5.666615 1.457622 0.000000 11 O 3.856066 4.882530 5.952161 2.643048 1.682968 12 C 3.422938 2.163496 3.406986 2.979673 2.649639 13 C 2.161888 3.420925 3.883818 3.442004 3.008418 14 C 4.640092 2.756563 4.674042 2.644697 1.849099 15 H 5.551865 2.441149 4.748033 2.918395 2.453401 16 H 4.938047 3.534310 5.406254 3.575833 2.450728 17 C 2.751622 4.654950 5.374338 3.596915 2.735367 18 H 2.454091 5.554152 5.907472 4.269530 3.569071 19 H 3.465722 5.000744 5.945288 4.303192 3.167905 11 12 13 14 15 11 O 0.000000 12 C 2.904203 0.000000 13 C 2.423480 1.410775 0.000000 14 C 2.675278 1.484453 2.480231 0.000000 15 H 3.659738 2.170385 3.427746 1.102487 0.000000 16 H 2.891363 2.166270 2.844972 1.102537 1.766215 17 C 1.439656 2.495475 1.497545 2.811481 3.909059 18 H 2.005148 3.438313 2.189325 3.898529 4.988237 19 H 2.056301 2.894205 2.175916 2.907450 3.978385 16 17 18 19 16 H 0.000000 17 C 2.832703 0.000000 18 H 3.928204 1.108171 0.000000 19 H 2.496722 1.107695 1.806263 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): 1.8644520 0.8394292 0.6951909 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 346.1298555054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000581 -0.000099 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744756607427E-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=9.99D-04 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 -0.000878244 0.000125998 0.000878600 2 6 -0.000192050 -0.000418106 -0.000562020 3 6 -0.000545498 -0.000075737 0.000103624 4 6 -0.001066695 0.000182777 0.001164149 5 1 -0.000090952 0.000036072 0.000159627 6 1 -0.000003126 -0.000050666 -0.000079675 7 1 -0.000051003 -0.000001451 0.000022419 8 1 -0.000114106 0.000062036 0.000194422 9 8 0.000495721 0.001946358 -0.000794445 10 16 0.001337546 -0.000208027 0.001398365 11 8 0.001460612 0.000248663 0.001747038 12 6 -0.000090401 -0.000424749 -0.000818022 13 6 0.000185136 -0.000543575 -0.001252950 14 6 -0.000250885 -0.000495756 -0.000422799 15 1 -0.000031015 -0.000046803 -0.000051796 16 1 -0.000070037 -0.000063638 -0.000016744 17 6 0.000002577 -0.000209162 -0.001288070 18 1 0.000045444 -0.000135307 -0.000190122 19 1 -0.000143025 0.000071073 -0.000191602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946358 RMS 0.000646323 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 = 0.013649306 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.43229 # 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 -2.909868 0.157192 -0.627971 2 6 0 -1.947304 1.158577 -0.481137 3 6 0 -1.490581 -1.403912 0.570812 4 6 0 -2.676429 -1.122378 -0.110722 5 1 0 -3.837132 0.368279 -1.157407 6 1 0 -2.125714 2.149815 -0.895376 7 1 0 -1.313188 -2.401611 0.967319 8 1 0 -3.421243 -1.905768 -0.246536 9 8 0 1.675549 -1.165802 -1.155951 10 16 0 2.022829 -0.289610 -0.043924 11 8 0 1.601938 1.321918 -0.280755 12 6 0 -0.515589 -0.406757 0.712562 13 6 0 -0.742101 0.875940 0.170807 14 6 0 0.818481 -0.687265 1.300253 15 1 0 0.942478 -1.736308 1.616058 16 1 0 1.034204 -0.067028 2.186129 17 6 0 0.371994 1.875729 0.221331 18 1 0 0.206367 2.753028 -0.435396 19 1 0 0.575932 2.225625 1.252584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396733 0.000000 3 C 2.426624 2.807409 0.000000 4 C 1.399763 2.423136 1.396420 0.000000 5 H 1.088429 2.157165 3.410822 2.159823 0.000000 6 H 2.157997 1.089026 3.896419 3.409724 2.484247 7 H 3.412009 3.895519 1.088158 2.158017 4.307788 8 H 2.159352 3.408482 2.155777 1.089446 2.484741 9 O 4.801575 4.356968 3.614247 4.475947 5.722154 10 S 4.987208 4.248571 3.736793 4.772944 6.000984 11 O 4.672638 3.558645 4.209394 4.930307 5.591192 12 C 2.801363 2.434131 1.401791 2.420566 3.889744 13 C 2.419475 1.399081 2.432684 2.795382 3.406037 14 C 4.281559 3.772274 2.525358 3.794019 5.369264 15 H 4.843715 4.596675 2.668858 4.056498 5.913211 16 H 4.850272 4.183994 3.281927 4.489776 5.924410 17 C 3.800698 2.527234 3.787792 4.288565 4.678682 18 H 4.060342 2.680049 4.601330 4.840940 4.749548 19 H 4.468300 3.242082 4.231882 4.862672 5.360310 6 7 8 9 10 6 H 0.000000 7 H 4.984507 0.000000 8 H 4.306640 2.482580 0.000000 9 O 5.050823 3.868856 5.229902 0.000000 10 S 4.887349 4.075803 5.682512 1.457711 0.000000 11 O 3.867631 4.890841 5.970886 2.638208 1.682338 12 C 3.422576 2.163447 3.407305 2.978015 2.651333 13 C 2.161918 3.420952 3.884569 3.431331 3.008231 14 C 4.640916 2.755692 4.674673 2.645090 1.848079 15 H 5.551852 2.439574 4.747635 2.923509 2.452679 16 H 4.939145 3.527893 5.399059 3.576049 2.449502 17 C 2.749674 4.657464 5.376548 3.584281 2.735746 18 H 2.452356 5.554004 5.907589 4.246755 3.565170 19 H 3.452299 5.006143 5.940806 4.302555 3.178184 11 12 13 14 15 11 O 0.000000 12 C 2.908423 0.000000 13 C 2.428441 1.410715 0.000000 14 C 2.673988 1.484524 2.480862 0.000000 15 H 3.658625 2.170247 3.427885 1.102542 0.000000 16 H 2.887388 2.165335 2.847099 1.102727 1.766321 17 C 1.439291 2.497770 1.497778 2.816445 3.913761 18 H 2.004896 3.438499 2.188729 3.901639 4.990437 19 H 2.054386 2.900428 2.174649 2.923360 3.995420 16 17 18 19 16 H 0.000000 17 C 2.841348 0.000000 18 H 3.938328 1.108322 0.000000 19 H 2.517495 1.107926 1.806657 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): 1.8715947 0.8362600 0.6929917 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 346.0473463072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748136643417E-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 -0.000767284 0.000116989 0.000759003 2 6 -0.000178245 -0.000383725 -0.000528071 3 6 -0.000529947 -0.000033395 0.000164789 4 6 -0.000971660 0.000189266 0.001086261 5 1 -0.000077426 0.000032057 0.000136016 6 1 -0.000002634 -0.000047845 -0.000075161 7 1 -0.000050997 0.000003708 0.000030859 8 1 -0.000100957 0.000061735 0.000180366 9 8 0.000608751 0.001691978 -0.000737314 10 16 0.001181495 -0.000168787 0.001132118 11 8 0.001251449 0.000238548 0.001704421 12 6 -0.000103451 -0.000375645 -0.000717977 13 6 0.000149824 -0.000486211 -0.001112641 14 6 -0.000225261 -0.000479521 -0.000431491 15 1 -0.000028129 -0.000045551 -0.000054877 16 1 -0.000058841 -0.000062965 -0.000018427 17 6 -0.000009611 -0.000180879 -0.001160683 18 1 0.000046274 -0.000133260 -0.000168616 19 1 -0.000133348 0.000063503 -0.000188576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704421 RMS 0.000582350 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 = 0.015796928 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.69798 # 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 -2.917432 0.158062 -0.620852 2 6 0 -1.948696 1.155261 -0.486281 3 6 0 -1.495792 -1.404310 0.572851 4 6 0 -2.685942 -1.120389 -0.100144 5 1 0 -3.848091 0.371622 -1.143282 6 1 0 -2.125607 2.145203 -0.904325 7 1 0 -1.319463 -2.401341 0.971522 8 1 0 -3.435566 -1.900784 -0.226240 9 8 0 1.680392 -1.153997 -1.161690 10 16 0 2.027127 -0.290059 -0.039861 11 8 0 1.611509 1.323296 -0.268408 12 6 0 -0.516444 -0.410143 0.705778 13 6 0 -0.740702 0.871224 0.160155 14 6 0 0.816317 -0.692123 1.295877 15 1 0 0.939111 -1.742026 1.609480 16 1 0 1.027829 -0.074180 2.184614 17 6 0 0.371140 1.873863 0.210104 18 1 0 0.208882 2.742981 -0.458477 19 1 0 0.560939 2.236277 1.239975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.426313 2.806828 0.000000 4 C 1.399701 2.423060 1.396421 0.000000 5 H 1.088424 2.157184 3.410624 2.159821 0.000000 6 H 2.157793 1.089056 3.895864 3.409513 2.483877 7 H 3.411701 3.894937 1.088164 2.157908 4.307630 8 H 2.159405 3.408492 2.155866 1.089427 2.484949 9 O 4.811860 4.354208 3.627594 4.493650 5.735153 10 S 4.998703 4.253869 3.745388 4.786032 6.014445 11 O 4.689701 3.570820 4.219345 4.946513 5.610554 12 C 2.801348 2.433689 1.401842 2.420885 3.889737 13 C 2.420067 1.399216 2.432803 2.796111 3.406525 14 C 4.282237 3.772825 2.525040 3.794484 5.370080 15 H 4.843309 4.596293 2.667846 4.055891 5.912910 16 H 4.846613 4.183886 3.276536 4.484057 5.920154 17 C 3.801206 2.526455 3.789912 4.290402 4.678706 18 H 4.059804 2.678950 4.601041 4.840872 4.748825 19 H 4.458780 3.232154 4.234273 4.858535 5.347560 6 7 8 9 10 6 H 0.000000 7 H 4.983947 0.000000 8 H 4.306484 2.482555 0.000000 9 O 5.043469 3.886592 5.254121 0.000000 10 S 4.891114 4.084125 5.698262 1.457777 0.000000 11 O 3.878911 4.899076 5.989110 2.634327 1.681632 12 C 3.422226 2.163407 3.407630 2.977725 2.653328 13 C 2.161967 3.420959 3.885308 3.422059 3.008232 14 C 4.641791 2.754667 4.675063 2.645674 1.847137 15 H 5.551779 2.437795 4.746880 2.928253 2.452002 16 H 4.940785 3.520945 5.391715 3.576254 2.448160 17 C 2.747602 4.659964 5.378602 3.572659 2.736299 18 H 2.450705 5.553808 5.907664 4.224486 3.560980 19 H 3.438581 5.011534 5.936085 4.302921 3.189053 11 12 13 14 15 11 O 0.000000 12 C 2.912393 0.000000 13 C 2.433296 1.410638 0.000000 14 C 2.672308 1.484581 2.481578 0.000000 15 H 3.657155 2.170075 3.428030 1.102597 0.000000 16 H 2.882869 2.164394 2.849548 1.102925 1.766454 17 C 1.438962 2.500036 1.497989 2.821590 3.918609 18 H 2.004742 3.438573 2.188125 3.904699 4.992491 19 H 2.052425 2.906829 2.173396 2.940045 4.013283 16 17 18 19 16 H 0.000000 17 C 2.850403 0.000000 18 H 3.948797 1.108465 0.000000 19 H 2.539397 1.108152 1.807051 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): 1.8784833 0.8330480 0.6907646 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 345.9577215699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000576 -0.000108 -0.000155 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751202707162E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 -0.000666827 0.000110056 0.000653260 2 6 -0.000161182 -0.000351684 -0.000491774 3 6 -0.000508771 -0.000000718 0.000208407 4 6 -0.000882179 0.000194054 0.001006452 5 1 -0.000065655 0.000028811 0.000115246 6 1 -0.000001687 -0.000045097 -0.000070263 7 1 -0.000050185 0.000007803 0.000036538 8 1 -0.000088830 0.000061344 0.000166229 9 8 0.000676962 0.001480506 -0.000676896 10 16 0.001046375 -0.000128480 0.000924486 11 8 0.001056478 0.000224378 0.001622942 12 6 -0.000111682 -0.000336241 -0.000627378 13 6 0.000122876 -0.000437196 -0.000982771 14 6 -0.000200773 -0.000465639 -0.000429571 15 1 -0.000025235 -0.000044340 -0.000057349 16 1 -0.000049552 -0.000063092 -0.000018967 17 6 -0.000014369 -0.000159323 -0.001045695 18 1 0.000046569 -0.000130591 -0.000148080 19 1 -0.000122332 0.000055450 -0.000184816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622942 RMS 0.000524949 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 = 0.018072580 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.96369 # 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 -2.924724 0.158978 -0.614107 2 6 0 -1.950031 1.151934 -0.491543 3 6 0 -1.501313 -1.404438 0.575487 4 6 0 -2.695458 -1.118167 -0.089355 5 1 0 -3.858427 0.374896 -1.130087 6 1 0 -2.125342 2.140514 -0.913547 7 1 0 -1.326284 -2.400660 0.976765 8 1 0 -3.449853 -1.895453 -0.205652 9 8 0 1.686167 -1.142568 -1.167498 10 16 0 2.031335 -0.290403 -0.036156 11 8 0 1.620563 1.324671 -0.255582 12 6 0 -0.517433 -0.413468 0.699256 13 6 0 -0.739449 0.866536 0.149772 14 6 0 0.814196 -0.697324 1.291126 15 1 0 0.935764 -1.748246 1.601987 16 1 0 1.021898 -0.082104 2.182895 17 6 0 0.370133 1.872003 0.198937 18 1 0 0.211524 2.732586 -0.481678 19 1 0 0.545746 2.247194 1.226986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396786 0.000000 3 C 2.426006 2.806233 0.000000 4 C 1.399652 2.422968 1.396405 0.000000 5 H 1.088419 2.157198 3.410425 2.159828 0.000000 6 H 2.157583 1.089087 3.895295 3.409300 2.483522 7 H 3.411397 3.894344 1.088171 2.157785 4.307468 8 H 2.159463 3.408485 2.155941 1.089409 2.485156 9 O 4.822923 4.352424 3.642335 4.512386 5.748619 10 S 5.009840 4.258989 3.754302 4.799020 6.027322 11 O 4.706062 3.582549 4.229045 4.962169 5.629046 12 C 2.801369 2.433274 1.401914 2.421218 3.889762 13 C 2.420657 1.399374 2.432898 2.796819 3.407018 14 C 4.282837 3.773409 2.524625 3.794800 5.370785 15 H 4.842721 4.595838 2.666693 4.055047 5.912379 16 H 4.843260 4.184236 3.270921 4.478312 5.916271 17 C 3.801524 2.525554 3.791987 4.292094 4.678499 18 H 4.059194 2.677850 4.600694 4.840739 4.748014 19 H 4.449094 3.222086 4.236664 4.854256 5.334606 6 7 8 9 10 6 H 0.000000 7 H 4.983376 0.000000 8 H 4.306330 2.482517 0.000000 9 O 5.036936 3.905832 5.279270 0.000000 10 S 4.894603 4.093018 5.713873 1.457828 0.000000 11 O 3.889772 4.907207 6.006731 2.631190 1.680876 12 C 3.421889 2.163374 3.407965 2.978626 2.655597 13 C 2.162029 3.420945 3.886027 3.413988 3.008375 14 C 4.642714 2.753512 4.675251 2.646396 1.846263 15 H 5.551643 2.435859 4.745826 2.932575 2.451345 16 H 4.942985 3.513461 5.384231 3.576447 2.446740 17 C 2.745381 4.662456 5.380493 3.561843 2.736944 18 H 2.449082 5.553569 5.907675 4.202588 3.556496 19 H 3.424612 5.016937 5.931171 4.304022 3.200297 11 12 13 14 15 11 O 0.000000 12 C 2.916139 0.000000 13 C 2.438002 1.410543 0.000000 14 C 2.670393 1.484628 2.482369 0.000000 15 H 3.655452 2.169871 3.428170 1.102656 0.000000 16 H 2.878122 2.163453 2.852340 1.103126 1.766608 17 C 1.438658 2.502292 1.498183 2.826926 3.923607 18 H 2.004679 3.438552 2.187515 3.907727 4.994401 19 H 2.050437 2.913412 2.172172 2.957426 4.031908 16 17 18 19 16 H 0.000000 17 C 2.859968 0.000000 18 H 3.959689 1.108602 0.000000 19 H 2.562443 1.108374 1.807440 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): 1.8851486 0.8298145 0.6885283 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 345.8627558115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753979765254E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 -0.000576702 0.000104451 0.000560927 2 6 -0.000143506 -0.000321602 -0.000453631 3 6 -0.000482426 0.000023820 0.000236337 4 6 -0.000797222 0.000196242 0.000925620 5 1 -0.000055440 0.000026102 0.000097280 6 1 -0.000000639 -0.000042407 -0.000065031 7 1 -0.000048550 0.000010972 0.000039803 8 1 -0.000077535 0.000060670 0.000152104 9 8 0.000710255 0.001304006 -0.000615555 10 16 0.000927120 -0.000092381 0.000762835 11 8 0.000878797 0.000207276 0.001515610 12 6 -0.000115942 -0.000303403 -0.000545767 13 6 0.000102076 -0.000394241 -0.000863517 14 6 -0.000177984 -0.000450777 -0.000418675 15 1 -0.000022464 -0.000042720 -0.000058840 16 1 -0.000041863 -0.000063260 -0.000018861 17 6 -0.000013820 -0.000142588 -0.000941595 18 1 0.000046459 -0.000127389 -0.000128672 19 1 -0.000110613 0.000047230 -0.000180371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515610 RMS 0.000472697 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 = 0.020505506 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.22942 # 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 -2.931748 0.159951 -0.607713 2 6 0 -1.951290 1.148602 -0.496886 3 6 0 -1.507102 -1.404326 0.578652 4 6 0 -2.704952 -1.115712 -0.078407 5 1 0 -3.868171 0.378138 -1.117764 6 1 0 -2.124898 2.135761 -0.922982 7 1 0 -1.333588 -2.399614 0.982916 8 1 0 -3.464075 -1.889774 -0.184864 9 8 0 1.692744 -1.131414 -1.173348 10 16 0 2.035466 -0.290640 -0.032727 11 8 0 1.629069 1.326015 -0.242455 12 6 0 -0.518540 -0.416758 0.692994 13 6 0 -0.738314 0.861859 0.139677 14 6 0 0.812121 -0.702878 1.286051 15 1 0 0.932453 -1.754983 1.593599 16 1 0 1.016358 -0.090842 2.181058 17 6 0 0.369018 1.870119 0.187805 18 1 0 0.214294 2.721837 -0.504962 19 1 0 0.530487 2.258306 1.213577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.425703 2.805623 0.000000 4 C 1.399614 2.422860 1.396377 0.000000 5 H 1.088415 2.157205 3.410227 2.159845 0.000000 6 H 2.157366 1.089119 3.894713 3.409083 2.483179 7 H 3.411098 3.893739 1.088180 2.157649 4.307305 8 H 2.159524 3.408460 2.156006 1.089391 2.485361 9 O 4.834613 4.351443 3.658278 4.531983 5.762431 10 S 5.020643 4.263929 3.763492 4.811901 6.039661 11 O 4.721670 3.593770 4.238460 4.977216 5.646617 12 C 2.801429 2.432887 1.402005 2.421568 3.889825 13 C 2.421243 1.399552 2.432967 2.797502 3.407514 14 C 4.283383 3.774028 2.524131 3.794994 5.371411 15 H 4.841982 4.595314 2.665428 4.054008 5.911657 16 H 4.840215 4.185038 3.265087 4.472548 5.912766 17 C 3.801654 2.524523 3.794018 4.293640 4.678064 18 H 4.058497 2.676731 4.600287 4.840530 4.747101 19 H 4.439287 3.211908 4.239077 4.849875 5.321502 6 7 8 9 10 6 H 0.000000 7 H 4.982795 0.000000 8 H 4.306175 2.482463 0.000000 9 O 5.031053 3.926384 5.305185 0.000000 10 S 4.897816 4.102418 5.729339 1.457867 0.000000 11 O 3.900137 4.915200 6.023681 2.628606 1.680094 12 C 3.421566 2.163348 3.408312 2.980560 2.658105 13 C 2.162101 3.420908 3.886719 3.406936 3.008626 14 C 4.643681 2.752249 4.675272 2.647222 1.845451 15 H 5.551438 2.433809 4.744529 2.936474 2.450689 16 H 4.945737 3.505456 5.376618 3.576636 2.445269 17 C 2.742996 4.664942 5.382218 3.551645 2.737620 18 H 2.447457 5.553285 5.907606 4.180920 3.551716 19 H 3.410421 5.022370 5.926106 4.305631 3.211754 11 12 13 14 15 11 O 0.000000 12 C 2.919683 0.000000 13 C 2.442533 1.410434 0.000000 14 C 2.668359 1.484668 2.483229 0.000000 15 H 3.653617 2.169635 3.428297 1.102720 0.000000 16 H 2.873380 2.162514 2.855477 1.103330 1.766780 17 C 1.438368 2.504552 1.498361 2.832454 3.928751 18 H 2.004699 3.438448 2.186901 3.910728 4.996161 19 H 2.048434 2.920177 2.170987 2.975429 4.051233 16 17 18 19 16 H 0.000000 17 C 2.870100 0.000000 18 H 3.971041 1.108733 0.000000 19 H 2.586617 1.108590 1.807821 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): 1.8916221 0.8265764 0.6862973 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 345.7639599938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756488393919E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=5.95D-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 -0.000496545 0.000099264 0.000481162 2 6 -0.000126751 -0.000293016 -0.000413977 3 6 -0.000451262 0.000041727 0.000250740 4 6 -0.000716307 0.000195499 0.000844461 5 1 -0.000046603 0.000023753 0.000081951 6 1 0.000000259 -0.000039740 -0.000059511 7 1 -0.000046134 0.000013336 0.000041027 8 1 -0.000066945 0.000059574 0.000138097 9 8 0.000716446 0.001154578 -0.000554473 10 16 0.000820134 -0.000062968 0.000636050 11 8 0.000719903 0.000188665 0.001393669 12 6 -0.000116992 -0.000275063 -0.000472710 13 6 0.000085535 -0.000355343 -0.000754928 14 6 -0.000157063 -0.000433098 -0.000400714 15 1 -0.000019893 -0.000040475 -0.000059236 16 1 -0.000035485 -0.000063026 -0.000018461 17 6 -0.000009656 -0.000128922 -0.000847220 18 1 0.000046083 -0.000123842 -0.000110461 19 1 -0.000098723 0.000039099 -0.000175467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393669 RMS 0.000424618 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 = 0.023163157 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.49516 # 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 -2.938515 0.160990 -0.601634 2 6 0 -1.952472 1.145269 -0.502270 3 6 0 -1.513112 -1.403999 0.582272 4 6 0 -2.714401 -1.113036 -0.067346 5 1 0 -3.877372 0.381374 -1.106231 6 1 0 -2.124278 2.130957 -0.932562 7 1 0 -1.341300 -2.398247 0.989835 8 1 0 -3.478197 -1.883759 -0.163965 9 8 0 1.700004 -1.120447 -1.179218 10 16 0 2.039529 -0.290775 -0.029506 11 8 0 1.637018 1.327306 -0.229155 12 6 0 -0.519748 -0.420033 0.686985 13 6 0 -0.737278 0.857184 0.129871 14 6 0 0.810092 -0.708776 1.280701 15 1 0 0.929182 -1.762223 1.584367 16 1 0 1.011161 -0.100397 2.179162 17 6 0 0.367829 1.868189 0.176673 18 1 0 0.217201 2.710714 -0.528333 19 1 0 0.515259 2.269577 1.199704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.425407 2.805001 0.000000 4 C 1.399584 2.422733 1.396337 0.000000 5 H 1.088411 2.157208 3.410033 2.159872 0.000000 6 H 2.157142 1.089151 3.894118 3.408861 2.482849 7 H 3.410802 3.893124 1.088190 2.157500 4.307139 8 H 2.159586 3.408416 2.156061 1.089373 2.485565 9 O 4.846808 4.351127 3.675236 4.552283 5.776497 10 S 5.031137 4.268699 3.772902 4.824664 6.051515 11 O 4.736512 3.604465 4.247559 4.991623 5.663263 12 C 2.801529 2.432529 1.402114 2.421935 3.889925 13 C 2.421823 1.399746 2.433008 2.798155 3.408010 14 C 4.283893 3.774682 2.523572 3.795090 5.371982 15 H 4.841119 4.594724 2.664079 4.052813 5.910777 16 H 4.837468 4.186273 3.259047 4.466771 5.909625 17 C 3.801605 2.523366 3.796006 4.295042 4.677413 18 H 4.057710 2.675589 4.599814 4.840234 4.746084 19 H 4.429392 3.201637 4.241540 4.845429 5.308281 6 7 8 9 10 6 H 0.000000 7 H 4.982204 0.000000 8 H 4.306017 2.482395 0.000000 9 O 5.025694 3.948050 5.331712 0.000000 10 S 4.900774 4.112238 5.744647 1.457899 0.000000 11 O 3.909986 4.923014 6.039919 2.626420 1.679304 12 C 3.421257 2.163330 3.408670 2.983386 2.660820 13 C 2.162182 3.420850 3.887382 3.400748 3.008965 14 C 4.644690 2.750892 4.675155 2.648135 1.844690 15 H 5.551162 2.431683 4.743040 2.939974 2.450023 16 H 4.949015 3.496954 5.368888 3.576832 2.443767 17 C 2.740447 4.667422 5.383778 3.541902 2.738286 18 H 2.445821 5.552949 5.907445 4.159346 3.546639 19 H 3.396017 5.027866 5.920936 4.307569 3.223314 11 12 13 14 15 11 O 0.000000 12 C 2.923037 0.000000 13 C 2.446876 1.410312 0.000000 14 C 2.666290 1.484704 2.484149 0.000000 15 H 3.651723 2.169370 3.428402 1.102790 0.000000 16 H 2.868802 2.161583 2.858950 1.103533 1.766966 17 C 1.438086 2.506825 1.498527 2.838172 3.934032 18 H 2.004796 3.438265 2.186284 3.913698 4.997758 19 H 2.046425 2.927135 2.169849 2.994006 4.071204 16 17 18 19 16 H 0.000000 17 C 2.880828 0.000000 18 H 3.982869 1.108860 0.000000 19 H 2.611902 1.108801 1.808190 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): 1.8979334 0.8233480 0.6840816 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 345.6625893750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758746266099E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 -0.000425635 0.000094236 0.000412783 2 6 -0.000112096 -0.000265672 -0.000373314 3 6 -0.000416227 0.000054158 0.000253635 4 6 -0.000638980 0.000191497 0.000763875 5 1 -0.000038976 0.000021643 0.000069019 6 1 0.000000857 -0.000037059 -0.000053759 7 1 -0.000043029 0.000014992 0.000040573 8 1 -0.000056991 0.000057970 0.000124315 9 8 0.000701618 0.001025372 -0.000494237 10 16 0.000722958 -0.000040832 0.000535020 11 8 0.000579948 0.000169868 0.001266090 12 6 -0.000115278 -0.000249461 -0.000407789 13 6 0.000072132 -0.000319284 -0.000656604 14 6 -0.000137968 -0.000411810 -0.000377511 15 1 -0.000017550 -0.000037546 -0.000058567 16 1 -0.000030170 -0.000062163 -0.000017993 17 6 -0.000003139 -0.000116920 -0.000761673 18 1 0.000045580 -0.000120207 -0.000093419 19 1 -0.000087053 0.000031217 -0.000170442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266090 RMS 0.000380064 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 = 0.026167263 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 8.76090 # 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 -2.945047 0.162102 -0.595827 2 6 0 -1.953585 1.141945 -0.507650 3 6 0 -1.519289 -1.403483 0.586269 4 6 0 -2.723776 -1.110156 -0.056221 5 1 0 -3.886086 0.384623 -1.095387 6 1 0 -2.123512 2.126121 -0.942211 7 1 0 -1.349331 -2.396602 0.997379 8 1 0 -3.492176 -1.877436 -0.143041 9 8 0 1.707842 -1.109603 -1.185085 10 16 0 2.043527 -0.290822 -0.026439 11 8 0 1.644423 1.328528 -0.215765 12 6 0 -0.521039 -0.423299 0.681212 13 6 0 -0.736328 0.852508 0.120349 14 6 0 0.808109 -0.714999 1.275117 15 1 0 0.925952 -1.769933 1.574350 16 1 0 1.006262 -0.110741 2.177247 17 6 0 0.366597 1.866199 0.165496 18 1 0 0.220260 2.699189 -0.551834 19 1 0 0.500121 2.281006 1.185304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396734 0.000000 3 C 2.425117 2.804368 0.000000 4 C 1.399562 2.422589 1.396289 0.000000 5 H 1.088407 2.157205 3.409842 2.159906 0.000000 6 H 2.156913 1.089183 3.893513 3.408634 2.482529 7 H 3.410510 3.892499 1.088201 2.157340 4.306972 8 H 2.159648 3.408352 2.156109 1.089355 2.485767 9 O 4.859407 4.351372 3.693025 4.573136 5.790750 10 S 5.041351 4.273323 3.782471 4.837290 6.062936 11 O 4.750604 3.614647 4.256315 5.005376 5.679016 12 C 2.801667 2.432195 1.402240 2.422319 3.890062 13 C 2.422397 1.399954 2.433023 2.798780 3.408505 14 C 4.284380 3.775374 2.522955 3.795104 5.372515 15 H 4.840151 4.594071 2.662666 4.051491 5.909765 16 H 4.835000 4.187910 3.252815 4.460986 5.906826 17 C 3.801388 2.522086 3.797952 4.296307 4.676560 18 H 4.056835 2.674427 4.599264 4.839843 4.744970 19 H 4.419430 3.191273 4.244092 4.840957 5.294963 6 7 8 9 10 6 H 0.000000 7 H 4.981605 0.000000 8 H 4.305854 2.482312 0.000000 9 O 5.020774 3.970620 5.358694 0.000000 10 S 4.903516 4.122378 5.759769 1.457926 0.000000 11 O 3.919338 4.930606 6.055422 2.624517 1.678518 12 C 3.420960 2.163319 3.409041 2.986970 2.663704 13 C 2.162268 3.420770 3.888015 3.395292 3.009376 14 C 4.645740 2.749449 4.674920 2.649118 1.843972 15 H 5.550815 2.429510 4.741396 2.943106 2.449341 16 H 4.952782 3.487989 5.361053 3.577041 2.442249 17 C 2.737739 4.669894 5.385177 3.532479 2.738919 18 H 2.444190 5.552545 5.907180 4.137729 3.541258 19 H 3.381383 5.033468 5.915705 4.309706 3.234922 11 12 13 14 15 11 O 0.000000 12 C 2.926208 0.000000 13 C 2.451029 1.410177 0.000000 14 C 2.664236 1.484737 2.485126 0.000000 15 H 3.649818 2.169078 3.428482 1.102866 0.000000 16 H 2.864481 2.160663 2.862743 1.103736 1.767160 17 C 1.437807 2.509117 1.498684 2.844077 3.939442 18 H 2.004968 3.438002 2.185663 3.916630 4.999171 19 H 2.044415 2.934304 2.168765 3.013132 4.091796 16 17 18 19 16 H 0.000000 17 C 2.892163 0.000000 18 H 3.995171 1.108985 0.000000 19 H 2.638292 1.109009 1.808548 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): 1.9041084 0.8201421 0.6818882 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 345.5596880200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760769152854E-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 -0.000363198 0.000089104 0.000354526 2 6 -0.000099885 -0.000239365 -0.000332136 3 6 -0.000378187 0.000062101 0.000247056 4 6 -0.000565157 0.000184311 0.000684620 5 1 -0.000032405 0.000019699 0.000058216 6 1 0.000001100 -0.000034329 -0.000047858 7 1 -0.000039358 0.000016017 0.000038780 8 1 -0.000047656 0.000055823 0.000110870 9 8 0.000670541 0.000911050 -0.000435262 10 16 0.000633956 -0.000025465 0.000452757 11 8 0.000458026 0.000151973 0.001139459 12 6 -0.000111248 -0.000225637 -0.000350471 13 6 0.000061030 -0.000285172 -0.000568052 14 6 -0.000120549 -0.000386847 -0.000350634 15 1 -0.000015435 -0.000033977 -0.000056937 16 1 -0.000025715 -0.000060584 -0.000017584 17 6 0.000004916 -0.000105571 -0.000684234 18 1 0.000045085 -0.000116776 -0.000077428 19 1 -0.000075859 0.000023645 -0.000165690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139459 RMS 0.000338607 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 = 0.029697551 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.02665 # 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 -2.951368 0.163288 -0.590239 2 6 0 -1.954651 1.138643 -0.512981 3 6 0 -1.525578 -1.402803 0.590563 4 6 0 -2.733048 -1.107092 -0.045077 5 1 0 -3.894378 0.387899 -1.085119 6 1 0 -2.122645 2.121278 -0.951840 7 1 0 -1.357586 -2.394718 1.005401 8 1 0 -3.505963 -1.870843 -0.122177 9 8 0 1.716153 -1.098837 -1.190926 10 16 0 2.047464 -0.290796 -0.023484 11 8 0 1.651308 1.329669 -0.202323 12 6 0 -0.522396 -0.426558 0.675655 13 6 0 -0.735453 0.847835 0.111100 14 6 0 0.806169 -0.721518 1.269334 15 1 0 0.922758 -1.778067 1.563621 16 1 0 1.001624 -0.121824 2.175337 17 6 0 0.365344 1.864146 0.154218 18 1 0 0.223496 2.687213 -0.575551 19 1 0 0.485102 2.292632 1.170294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396686 0.000000 3 C 2.424832 2.803722 0.000000 4 C 1.399547 2.422429 1.396233 0.000000 5 H 1.088404 2.157197 3.409653 2.159948 0.000000 6 H 2.156679 1.089216 3.892897 3.408400 2.482217 7 H 3.410220 3.891865 1.088213 2.157170 4.306802 8 H 2.159709 3.408269 2.156150 1.089337 2.485968 9 O 4.872323 4.352094 3.711457 4.594391 5.805138 10 S 5.051309 4.277829 3.792129 4.849753 6.073975 11 O 4.763985 3.624354 4.264701 5.018477 5.693934 12 C 2.801840 2.431884 1.402380 2.422718 3.890234 13 C 2.422965 1.400175 2.433013 2.799378 3.409000 14 C 4.284854 3.776105 2.522285 3.795050 5.373024 15 H 4.839093 4.593360 2.661206 4.050066 5.908640 16 H 4.832788 4.189915 3.246408 4.455195 5.904339 17 C 3.801015 2.520692 3.799860 4.297443 4.675520 18 H 4.055881 2.673258 4.598621 4.839350 4.743773 19 H 4.409411 3.180801 4.246783 4.836501 5.281546 6 7 8 9 10 6 H 0.000000 7 H 4.980997 0.000000 8 H 4.305687 2.482218 0.000000 9 O 5.016241 3.993874 5.385973 0.000000 10 S 4.906094 4.132730 5.774672 1.457950 0.000000 11 O 3.928250 4.937925 6.070185 2.622819 1.677745 12 C 3.420673 2.163314 3.409423 2.991184 2.666722 13 C 2.162360 3.420668 3.888618 3.390453 3.009854 14 C 4.646833 2.747925 4.674584 2.650154 1.843289 15 H 5.550398 2.427310 4.739630 2.945905 2.448641 16 H 4.956995 3.478601 5.353127 3.577265 2.440726 17 C 2.734881 4.672357 5.386423 3.523260 2.739503 18 H 2.442591 5.552050 5.906800 4.115931 3.535559 19 H 3.366475 5.039240 5.910465 4.311949 3.246564 11 12 13 14 15 11 O 0.000000 12 C 2.929192 0.000000 13 C 2.455001 1.410032 0.000000 14 C 2.662218 1.484770 2.486156 0.000000 15 H 3.647927 2.168763 3.428534 1.102948 0.000000 16 H 2.860452 2.159756 2.866836 1.103937 1.767359 17 C 1.437529 2.511434 1.498834 2.850170 3.944977 18 H 2.005212 3.437650 2.185037 3.919510 5.000376 19 H 2.042403 2.941719 2.167737 3.032820 4.113009 16 17 18 19 16 H 0.000000 17 C 2.904109 0.000000 18 H 4.007937 1.109110 0.000000 19 H 2.665803 1.109213 1.808896 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): 1.9101696 0.8169705 0.6797220 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 345.4561498712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000527 -0.000158 -0.000237 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762571615912E-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 -0.000308375 0.000083825 0.000305083 2 6 -0.000090069 -0.000214015 -0.000291033 3 6 -0.000338178 0.000066340 0.000232950 4 6 -0.000494894 0.000174175 0.000607469 5 1 -0.000026741 0.000017883 0.000049262 6 1 0.000000999 -0.000031528 -0.000041906 7 1 -0.000035269 0.000016472 0.000035965 8 1 -0.000038953 0.000053135 0.000097874 9 8 0.000627075 0.000807885 -0.000378017 10 16 0.000552090 -0.000015830 0.000384224 11 8 0.000352514 0.000135768 0.001018157 12 6 -0.000105288 -0.000203023 -0.000300133 13 6 0.000051738 -0.000252521 -0.000488624 14 6 -0.000104651 -0.000358622 -0.000321347 15 1 -0.000013526 -0.000029885 -0.000054480 16 1 -0.000021959 -0.000058299 -0.000017289 17 6 0.000014041 -0.000094244 -0.000614262 18 1 0.000044725 -0.000113857 -0.000062277 19 1 -0.000065278 0.000016341 -0.000161615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018157 RMS 0.000299982 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 = 0.034026986 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.29241 # 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 -2.957501 0.164549 -0.584818 2 6 0 -1.955694 1.135377 -0.518211 3 6 0 -1.531919 -1.401984 0.595069 4 6 0 -2.742185 -1.103875 -0.033960 5 1 0 -3.902310 0.391215 -1.075304 6 1 0 -2.121736 2.116457 -0.961354 7 1 0 -1.365960 -2.392639 1.013752 8 1 0 -3.519505 -1.864028 -0.101461 9 8 0 1.724834 -1.088120 -1.196713 10 16 0 2.051339 -0.290714 -0.020606 11 8 0 1.657709 1.330721 -0.188834 12 6 0 -0.523799 -0.429803 0.670287 13 6 0 -0.734646 0.843174 0.102108 14 6 0 0.804273 -0.728300 1.263386 15 1 0 0.919596 -1.786572 1.552256 16 1 0 0.997212 -0.133584 2.173443 17 6 0 0.364092 1.862027 0.142768 18 1 0 0.226944 2.674719 -0.599607 19 1 0 0.470209 2.304529 1.154564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396624 0.000000 3 C 2.424549 2.803066 0.000000 4 C 1.399537 2.422254 1.396169 0.000000 5 H 1.088402 2.157184 3.409466 2.159995 0.000000 6 H 2.156438 1.089249 3.892269 3.408159 2.481912 7 H 3.409932 3.891220 1.088226 2.156990 4.306631 8 H 2.159771 3.408169 2.156185 1.089319 2.486168 9 O 4.885473 4.353227 3.730340 4.615896 5.819615 10 S 5.061035 4.282249 3.801804 4.862024 6.084681 11 O 4.776706 3.633638 4.272693 5.030935 5.708091 12 C 2.802043 2.431592 1.402534 2.423133 3.890436 13 C 2.423527 1.400406 2.432979 2.799951 3.409496 14 C 4.285321 3.776876 2.521565 3.794934 5.373518 15 H 4.837958 4.592593 2.659707 4.048554 5.907419 16 H 4.830801 4.192245 3.239847 4.449402 5.902125 17 C 3.800498 2.519190 3.801736 4.298460 4.674309 18 H 4.054856 2.672098 4.597864 4.838745 4.742511 19 H 4.399336 3.170189 4.249681 4.832109 5.268017 6 7 8 9 10 6 H 0.000000 7 H 4.980380 0.000000 8 H 4.305512 2.482113 0.000000 9 O 5.012066 4.017578 5.413381 0.000000 10 S 4.908567 4.143177 5.789314 1.457974 0.000000 11 O 3.936797 4.944916 6.084209 2.621282 1.676991 12 C 3.420394 2.163315 3.409817 2.995900 2.669833 13 C 2.162457 3.420547 3.889194 3.386129 3.010394 14 C 4.647971 2.746316 4.674156 2.651224 1.842632 15 H 5.549916 2.425091 4.737762 2.948402 2.447923 16 H 4.961600 3.468832 5.345124 3.577502 2.439206 17 C 2.731878 4.674813 5.387528 3.514142 2.740034 18 H 2.441068 5.551431 5.906289 4.093796 3.529512 19 H 3.351217 5.045269 5.905276 4.314239 3.258264 11 12 13 14 15 11 O 0.000000 12 C 2.931980 0.000000 13 C 2.458802 1.409877 0.000000 14 C 2.660237 1.484803 2.487240 0.000000 15 H 3.646056 2.168428 3.428558 1.103035 0.000000 16 H 2.856711 2.158865 2.871205 1.104135 1.767560 17 C 1.437251 2.513783 1.498979 2.856455 3.950635 18 H 2.005531 3.437193 2.184403 3.922319 5.001340 19 H 2.040386 2.949432 2.166771 3.053112 4.134879 16 17 18 19 16 H 0.000000 17 C 2.916666 0.000000 18 H 4.021155 1.109234 0.000000 19 H 2.694484 1.109414 1.809236 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): 1.9161357 0.8138452 0.6775866 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 345.3527838708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764167550617E-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=8.89D-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 -0.000260309 0.000078443 0.000263153 2 6 -0.000082285 -0.000189643 -0.000250649 3 6 -0.000297292 0.000067529 0.000213208 4 6 -0.000428408 0.000161481 0.000533184 5 1 -0.000021849 0.000016177 0.000041880 6 1 0.000000614 -0.000028653 -0.000036022 7 1 -0.000030924 0.000016412 0.000032426 8 1 -0.000030923 0.000049943 0.000085439 9 8 0.000574488 0.000713583 -0.000323118 10 16 0.000476745 -0.000010736 0.000325987 11 8 0.000261387 0.000121794 0.000904740 12 6 -0.000097785 -0.000181370 -0.000256081 13 6 0.000043971 -0.000221105 -0.000417627 14 6 -0.000090142 -0.000327849 -0.000290655 15 1 -0.000011800 -0.000025419 -0.000051345 16 1 -0.000018777 -0.000055381 -0.000017112 17 6 0.000024017 -0.000082618 -0.000551128 18 1 0.000044618 -0.000111753 -0.000047673 19 1 -0.000055346 0.000009165 -0.000158607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904740 RMS 0.000264057 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 = 0.039486127 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.55817 # 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 -2.963470 0.165887 -0.579506 2 6 0 -1.956745 1.132166 -0.523286 3 6 0 -1.538251 -1.401050 0.599703 4 6 0 -2.751148 -1.100535 -0.022919 5 1 0 -3.909946 0.394580 -1.065815 6 1 0 -2.120849 2.111692 -0.970649 7 1 0 -1.374348 -2.390409 1.022279 8 1 0 -3.532741 -1.857052 -0.080984 9 8 0 1.733779 -1.077434 -1.202422 10 16 0 2.055148 -0.290596 -0.017782 11 8 0 1.663662 1.331680 -0.175274 12 6 0 -0.525225 -0.433025 0.665082 13 6 0 -0.733899 0.838538 0.093358 14 6 0 0.802421 -0.735305 1.257304 15 1 0 0.916460 -1.795388 1.540337 16 1 0 0.992999 -0.145946 2.171572 17 6 0 0.362858 1.859845 0.131065 18 1 0 0.230648 2.661614 -0.624161 19 1 0 0.455435 2.316801 1.137973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396550 0.000000 3 C 2.424268 2.802397 0.000000 4 C 1.399533 2.422065 1.396098 0.000000 5 H 1.088399 2.157166 3.409278 2.160049 0.000000 6 H 2.156191 1.089281 3.891630 3.407913 2.481611 7 H 3.409645 3.890565 1.088240 2.156802 4.306456 8 H 2.159832 3.408052 2.156215 1.089301 2.486368 9 O 4.898777 4.354713 3.749474 4.637492 5.834133 10 S 5.070547 4.286616 3.811419 4.874066 6.095095 11 O 4.788823 3.642563 4.280262 5.042760 5.721566 12 C 2.802273 2.431315 1.402700 2.423562 3.890664 13 C 2.424086 1.400650 2.432925 2.800504 3.409993 14 C 4.285785 3.777690 2.520794 3.794762 5.374004 15 H 4.836755 4.591778 2.658176 4.046967 5.906114 16 H 4.829008 4.194856 3.233154 4.443610 5.900145 17 C 3.799851 2.517588 3.803587 4.299372 4.672941 18 H 4.053769 2.670969 4.596965 4.838013 4.741204 19 H 4.389200 3.159391 4.252873 4.827839 5.254347 6 7 8 9 10 6 H 0.000000 7 H 4.979753 0.000000 8 H 4.305330 2.481999 0.000000 9 O 5.008233 4.041491 5.440740 0.000000 10 S 4.910997 4.153600 5.803644 1.458000 0.000000 11 O 3.945068 4.951524 6.097499 2.619881 1.676259 12 C 3.420119 2.163320 3.410222 3.000988 2.672997 13 C 2.162559 3.420405 3.889745 3.382222 3.010993 14 C 4.649158 2.744619 4.673645 2.652306 1.841992 15 H 5.549376 2.422857 4.735807 2.950626 2.447191 16 H 4.966541 3.458731 5.337060 3.577744 2.437694 17 C 2.728736 4.677266 5.388504 3.505028 2.740510 18 H 2.439674 5.550650 5.905631 4.071151 3.523072 19 H 3.335506 5.051665 5.900207 4.316531 3.270072 11 12 13 14 15 11 O 0.000000 12 C 2.934554 0.000000 13 C 2.462448 1.409712 0.000000 14 C 2.658278 1.484838 2.488379 0.000000 15 H 3.644199 2.168077 3.428557 1.103127 0.000000 16 H 2.853218 2.157992 2.875823 1.104332 1.767760 17 C 1.436973 2.516172 1.499122 2.862941 3.956419 18 H 2.005929 3.436609 2.183756 3.925034 5.002025 19 H 2.038356 2.957510 2.165871 3.074083 4.157468 16 17 18 19 16 H 0.000000 17 C 2.929837 0.000000 18 H 4.034810 1.109360 0.000000 19 H 2.724412 1.109614 1.809570 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): 1.9220219 0.8107788 0.6754855 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 345.2503757147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765570666615E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=9.70D-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 -0.000218215 0.000072992 0.000227499 2 6 -0.000075964 -0.000166346 -0.000211676 3 6 -0.000256627 0.000066264 0.000189696 4 6 -0.000366058 0.000146777 0.000462508 5 1 -0.000017605 0.000014577 0.000035804 6 1 0.000000034 -0.000025714 -0.000030331 7 1 -0.000026494 0.000015896 0.000028444 8 1 -0.000023628 0.000046305 0.000073680 9 8 0.000515722 0.000626988 -0.000271277 10 16 0.000407595 -0.000009024 0.000275775 11 8 0.000182476 0.000110391 0.000800411 12 6 -0.000089150 -0.000160681 -0.000217589 13 6 0.000037544 -0.000190851 -0.000354404 14 6 -0.000076934 -0.000295423 -0.000259389 15 1 -0.000010230 -0.000020751 -0.000047684 16 1 -0.000016073 -0.000051942 -0.000017026 17 6 0.000034779 -0.000070607 -0.000494169 18 1 0.000044857 -0.000110749 -0.000033250 19 1 -0.000046029 0.000001899 -0.000157022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800411 RMS 0.000230812 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 = 0.000000057 at pt 43 Maximum DWI gradient std dev = 0.046656593 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.82394 # 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 -2.969296 0.167301 -0.574247 2 6 0 -1.957832 1.129033 -0.528146 3 6 0 -1.544508 -1.400029 0.604381 4 6 0 -2.759899 -1.097109 -0.012006 5 1 0 -3.917340 0.398003 -1.056531 6 1 0 -2.120051 2.107023 -0.979614 7 1 0 -1.382642 -2.388076 1.030835 8 1 0 -3.545604 -1.849981 -0.060844 9 8 0 1.742876 -1.066767 -1.208026 10 16 0 2.058888 -0.290458 -0.014990 11 8 0 1.669206 1.332541 -0.161602 12 6 0 -0.526652 -0.436214 0.660015 13 6 0 -0.733206 0.833942 0.084835 14 6 0 0.800617 -0.742492 1.251120 15 1 0 0.913349 -1.804450 1.527954 16 1 0 0.988961 -0.158825 2.169727 17 6 0 0.361665 1.857605 0.119013 18 1 0 0.234666 2.647781 -0.649399 19 1 0 0.440766 2.329573 1.120349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396464 0.000000 3 C 2.423986 2.801715 0.000000 4 C 1.399534 2.421863 1.396019 0.000000 5 H 1.088397 2.157143 3.409087 2.160107 0.000000 6 H 2.155936 1.089313 3.890978 3.407659 2.481313 7 H 3.409356 3.889899 1.088255 2.156606 4.306277 8 H 2.159894 3.407920 2.156239 1.089281 2.486566 9 O 4.912144 4.356490 3.768657 4.659009 5.848636 10 S 5.079857 4.290958 3.820895 4.885837 6.105251 11 O 4.800392 3.651188 4.287380 5.053964 5.734436 12 C 2.802525 2.431049 1.402878 2.424003 3.890914 13 C 2.424644 1.400904 2.432852 2.801040 3.410494 14 C 4.286250 3.778549 2.519968 3.794538 5.374486 15 H 4.835492 4.590920 2.656615 4.045313 5.904737 16 H 4.827375 4.197700 3.226354 4.437824 5.898354 17 C 3.799084 2.515889 3.805425 4.300194 4.671427 18 H 4.052629 2.669896 4.595889 4.837137 4.739875 19 H 4.378995 3.148350 4.256462 4.823758 5.240502 6 7 8 9 10 6 H 0.000000 7 H 4.979115 0.000000 8 H 4.305139 2.481878 0.000000 9 O 5.004730 4.065368 5.467858 0.000000 10 S 4.913446 4.163878 5.817607 1.458031 0.000000 11 O 3.953155 4.957688 6.110061 2.618609 1.675552 12 C 3.419848 2.163328 3.410638 3.006315 2.676172 13 C 2.162666 3.420246 3.890277 3.378634 3.011650 14 C 4.650400 2.742825 4.673053 2.653376 1.841363 15 H 5.548787 2.420603 4.733774 2.952606 2.446449 16 H 4.971757 3.448352 5.328953 3.577982 2.436198 17 C 2.725455 4.679725 5.389369 3.495815 2.740930 18 H 2.438474 5.549660 5.904804 4.047793 3.516178 19 H 3.319211 5.058561 5.895341 4.318790 3.282054 11 12 13 14 15 11 O 0.000000 12 C 2.936893 0.000000 13 C 2.465951 1.409537 0.000000 14 C 2.656312 1.484875 2.489575 0.000000 15 H 3.642340 2.167716 3.428535 1.103223 0.000000 16 H 2.849912 2.157140 2.880663 1.104526 1.767957 17 C 1.436697 2.518610 1.499265 2.869643 3.962338 18 H 2.006416 3.435869 2.183091 3.927624 5.002384 19 H 2.036304 2.966038 2.165043 3.095833 4.180864 16 17 18 19 16 H 0.000000 17 C 2.943623 0.000000 18 H 4.048885 1.109488 0.000000 19 H 2.755692 1.109813 1.809901 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): 1.9278398 0.8077852 0.6734234 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 345.1497431025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766794934498E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-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=5.50D-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 -0.000181368 0.000067622 0.000196946 2 6 -0.000070588 -0.000144325 -0.000174881 3 6 -0.000217395 0.000063075 0.000164178 4 6 -0.000308256 0.000130637 0.000396273 5 1 -0.000013904 0.000013078 0.000030787 6 1 -0.000000639 -0.000022748 -0.000024963 7 1 -0.000022151 0.000014992 0.000024289 8 1 -0.000017143 0.000042306 0.000062713 9 8 0.000453533 0.000547692 -0.000223303 10 16 0.000344563 -0.000009648 0.000232159 11 8 0.000113668 0.000101817 0.000705489 12 6 -0.000079746 -0.000140968 -0.000183987 13 6 0.000032405 -0.000161883 -0.000298318 14 6 -0.000064980 -0.000262347 -0.000228292 15 1 -0.000008797 -0.000016062 -0.000043659 16 1 -0.000013769 -0.000048117 -0.000016990 17 6 0.000046296 -0.000058277 -0.000442693 18 1 0.000045522 -0.000111101 -0.000018578 19 1 -0.000037249 -0.000005743 -0.000157169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705489 RMS 0.000200347 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 = 0.056222523 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.08970 # 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 -2.974991 0.168790 -0.568991 2 6 0 -1.958980 1.125999 -0.532733 3 6 0 -1.550629 -1.398950 0.609020 4 6 0 -2.768394 -1.093639 -0.001274 5 1 0 -3.924538 0.401490 -1.047338 6 1 0 -2.119404 2.102495 -0.988136 7 1 0 -1.390736 -2.385687 1.039274 8 1 0 -3.558027 -1.842892 -0.041148 9 8 0 1.752005 -1.056107 -1.213503 10 16 0 2.062550 -0.290320 -0.012214 11 8 0 1.674374 1.333303 -0.147763 12 6 0 -0.528057 -0.439355 0.655068 13 6 0 -0.732560 0.829404 0.076531 14 6 0 0.798864 -0.749820 1.244872 15 1 0 0.910258 -1.813693 1.515207 16 1 0 0.985077 -0.172131 2.167912 17 6 0 0.360537 1.855306 0.106513 18 1 0 0.239066 2.633079 -0.675518 19 1 0 0.426191 2.342984 1.101493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396367 0.000000 3 C 2.423701 2.801021 0.000000 4 C 1.399540 2.421651 1.395931 0.000000 5 H 1.088395 2.157115 3.408892 2.160169 0.000000 6 H 2.155673 1.089345 3.890312 3.407398 2.481014 7 H 3.409066 3.889222 1.088271 2.156402 4.306095 8 H 2.159957 3.407773 2.156258 1.089261 2.486765 9 O 4.925470 4.358491 3.787680 4.680268 5.863048 10 S 5.088969 4.295300 3.830151 4.897291 6.115170 11 O 4.811457 3.659568 4.294016 5.064552 5.746766 12 C 2.802793 2.430791 1.403067 2.424455 3.891181 13 C 2.425202 1.401170 2.432764 2.801565 3.410999 14 C 4.286715 3.779455 2.519086 3.794261 5.374967 15 H 4.834179 4.590030 2.655024 4.043597 5.903298 16 H 4.825868 4.200726 3.219477 4.432052 5.896710 17 C 3.798209 2.514097 3.807263 4.300942 4.669777 18 H 4.051448 2.668911 4.594595 4.836098 4.738548 19 H 4.368716 3.137004 4.260565 4.819943 5.226444 6 7 8 9 10 6 H 0.000000 7 H 4.978466 0.000000 8 H 4.304939 2.481751 0.000000 9 O 5.001536 4.088962 5.494532 0.000000 10 S 4.915966 4.173892 5.831140 1.458069 0.000000 11 O 3.961140 4.963350 6.121895 2.617462 1.674875 12 C 3.419577 2.163340 3.411063 3.011747 2.679313 13 C 2.162779 3.420070 3.890793 3.375263 3.012357 14 C 4.651700 2.740927 4.672382 2.654411 1.840735 15 H 5.548163 2.418319 4.731666 2.954375 2.445702 16 H 4.977184 3.437752 5.320825 3.578206 2.434720 17 C 2.722034 4.682203 5.390140 3.486395 2.741287 18 H 2.437546 5.548403 5.903783 4.023494 3.508750 19 H 3.302188 5.066106 5.890771 4.320973 3.294283 11 12 13 14 15 11 O 0.000000 12 C 2.938972 0.000000 13 C 2.469323 1.409352 0.000000 14 C 2.654308 1.484916 2.490829 0.000000 15 H 3.640457 2.167348 3.428499 1.103321 0.000000 16 H 2.846720 2.156312 2.885693 1.104718 1.768148 17 C 1.436423 2.521107 1.499412 2.876573 3.968396 18 H 2.007000 3.434936 2.182402 3.930048 5.002355 19 H 2.034221 2.975112 2.164296 3.118474 4.205169 16 17 18 19 16 H 0.000000 17 C 2.958026 0.000000 18 H 4.063352 1.109621 0.000000 19 H 2.788441 1.110012 1.810232 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): 1.9335970 0.8048796 0.6714066 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 345.0517730061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767854980772E-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=6.33D-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=2.16D-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 -0.000149245 0.000062304 0.000170499 2 6 -0.000065510 -0.000123793 -0.000141000 3 6 -0.000180611 0.000058521 0.000138372 4 6 -0.000255580 0.000113842 0.000335257 5 1 -0.000010663 0.000011676 0.000026609 6 1 -0.000001304 -0.000019803 -0.000020047 7 1 -0.000018058 0.000013783 0.000020205 8 1 -0.000011553 0.000038053 0.000052664 9 8 0.000390624 0.000475819 -0.000179882 10 16 0.000287678 -0.000011696 0.000194124 11 8 0.000053055 0.000096198 0.000619813 12 6 -0.000070010 -0.000122478 -0.000154667 13 6 0.000028461 -0.000134292 -0.000248937 14 6 -0.000054262 -0.000229655 -0.000198104 15 1 -0.000007483 -0.000011533 -0.000039436 16 1 -0.000011804 -0.000044062 -0.000016955 17 6 0.000058522 -0.000045778 -0.000396016 18 1 0.000046648 -0.000113015 -0.000003208 19 1 -0.000028905 -0.000014092 -0.000159291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619813 RMS 0.000172860 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 = 0.069191098 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.35546 # 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 -2.980560 0.170352 -0.563697 2 6 0 -1.960209 1.123090 -0.536988 3 6 0 -1.556553 -1.397838 0.613547 4 6 0 -2.776585 -1.090167 0.009219 5 1 0 -3.931569 0.405045 -1.038144 6 1 0 -2.118960 2.098154 -0.996106 7 1 0 -1.398534 -2.383292 1.047465 8 1 0 -3.569935 -1.835863 -0.022008 9 8 0 1.761037 -1.045439 -1.218836 10 16 0 2.066123 -0.290199 -0.009440 11 8 0 1.679192 1.333965 -0.133703 12 6 0 -0.529416 -0.442433 0.650226 13 6 0 -0.731952 0.824940 0.068442 14 6 0 0.797168 -0.757242 1.238599 15 1 0 0.907192 -1.823049 1.502201 16 1 0 0.981334 -0.185765 2.166133 17 6 0 0.359503 1.852947 0.093466 18 1 0 0.243924 2.617351 -0.702707 19 1 0 0.411711 2.357165 1.081193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.423411 2.800313 0.000000 4 C 1.399551 2.421429 1.395835 0.000000 5 H 1.088393 2.157082 3.408691 2.160235 0.000000 6 H 2.155401 1.089376 3.889634 3.407130 2.480713 7 H 3.408775 3.888533 1.088289 2.156190 4.305909 8 H 2.160021 3.407613 2.156271 1.089240 2.486962 9 O 4.938632 4.360631 3.806339 4.701078 5.877271 10 S 5.097873 4.299656 3.839109 4.908372 6.124859 11 O 4.822051 3.667745 4.300137 5.074524 5.758606 12 C 2.803073 2.430537 1.403266 2.424917 3.891460 13 C 2.425762 1.401448 2.432664 2.802083 3.411509 14 C 4.287182 3.780409 2.518145 3.793933 5.375447 15 H 4.832824 4.589119 2.653403 4.041822 5.901810 16 H 4.824457 4.203884 3.212555 4.426305 5.895173 17 C 3.797237 2.512216 3.809115 4.301635 4.668004 18 H 4.050237 2.668048 4.593037 4.834873 4.737252 19 H 4.358362 3.125294 4.265303 4.816478 5.212144 6 7 8 9 10 6 H 0.000000 7 H 4.977806 0.000000 8 H 4.304729 2.481619 0.000000 9 O 4.998616 4.112038 5.520546 0.000000 10 S 4.918603 4.183531 5.844175 1.458116 0.000000 11 O 3.969091 4.968456 6.132995 2.616443 1.674236 12 C 3.419305 2.163353 3.411496 3.017148 2.682378 13 C 2.162898 3.419879 3.891299 3.372002 3.013109 14 C 4.653064 2.738919 4.671632 2.655389 1.840103 15 H 5.547519 2.415994 4.729486 2.955972 2.444956 16 H 4.982757 3.426998 5.312705 3.578406 2.433268 17 C 2.718469 4.684712 5.390838 3.476647 2.741572 18 H 2.436980 5.546818 5.902541 3.998006 3.500696 19 H 3.284289 5.074452 5.886599 4.323023 3.306826 11 12 13 14 15 11 O 0.000000 12 C 2.940762 0.000000 13 C 2.472567 1.409159 0.000000 14 C 2.652231 1.484962 2.492143 0.000000 15 H 3.638530 2.166980 3.428455 1.103419 0.000000 16 H 2.843560 2.155508 2.890879 1.104908 1.768333 17 C 1.436151 2.523673 1.499565 2.883742 3.974599 18 H 2.007695 3.433767 2.181683 3.932255 5.001868 19 H 2.032098 2.984829 2.163641 3.142115 4.230477 16 17 18 19 16 H 0.000000 17 C 2.973040 0.000000 18 H 4.078170 1.109758 0.000000 19 H 2.822775 1.110210 1.810565 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): 1.9392963 0.8020789 0.6694439 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 344.9574437536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768766380063E-01 A.U. after 14 cycles NFock= 13 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=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-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 -0.000121435 0.000057126 0.000147350 2 6 -0.000060317 -0.000105049 -0.000110783 3 6 -0.000147292 0.000053129 0.000113813 4 6 -0.000208572 0.000097163 0.000280281 5 1 -0.000007822 0.000010362 0.000023088 6 1 -0.000001866 -0.000016951 -0.000015700 7 1 -0.000014359 0.000012376 0.000016401 8 1 -0.000006929 0.000033674 0.000043655 9 8 0.000329607 0.000411682 -0.000141637 10 16 0.000237143 -0.000014332 0.000161007 11 8 -0.000000940 0.000093569 0.000543003 12 6 -0.000060339 -0.000105401 -0.000129179 13 6 0.000025702 -0.000108275 -0.000205912 14 6 -0.000044790 -0.000198402 -0.000169560 15 1 -0.000006288 -0.000007334 -0.000035189 16 1 -0.000010129 -0.000039940 -0.000016880 17 6 0.000071291 -0.000033325 -0.000353498 18 1 0.000048231 -0.000116612 0.000013270 19 1 -0.000020894 -0.000023459 -0.000163529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543003 RMS 0.000148642 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086803991 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.62122 # 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 -2.985995 0.171979 -0.558338 2 6 0 -1.961527 1.120328 -0.540863 3 6 0 -1.562225 -1.396722 0.617902 4 6 0 -2.784428 -1.086734 0.019416 5 1 0 -3.938445 0.408664 -1.028887 6 1 0 -2.118754 2.094042 -1.003430 7 1 0 -1.405952 -2.380935 1.055302 8 1 0 -3.581262 -1.828976 -0.003533 9 8 0 1.769842 -1.034746 -1.224012 10 16 0 2.069594 -0.290111 -0.006661 11 8 0 1.683678 1.334526 -0.119375 12 6 0 -0.530707 -0.445434 0.645489 13 6 0 -0.731371 0.820571 0.060574 14 6 0 0.795537 -0.764714 1.232347 15 1 0 0.904155 -1.832449 1.489048 16 1 0 0.977724 -0.199626 2.164399 17 6 0 0.358597 1.850516 0.079790 18 1 0 0.249322 2.600433 -0.731114 19 1 0 0.397345 2.372220 1.059242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396140 0.000000 3 C 2.423115 2.799593 0.000000 4 C 1.399567 2.421199 1.395729 0.000000 5 H 1.088392 2.157043 3.408483 2.160303 0.000000 6 H 2.155119 1.089407 3.888943 3.406857 2.480408 7 H 3.408480 3.887833 1.088308 2.155971 4.305720 8 H 2.160087 3.407442 2.156279 1.089217 2.487160 9 O 4.951494 4.362815 3.824440 4.721249 5.891183 10 S 5.106550 4.304027 3.847697 4.919026 6.134310 11 O 4.832189 3.675738 4.305715 5.083871 5.769982 12 C 2.803362 2.430286 1.403474 2.425385 3.891747 13 C 2.426325 1.401737 2.432554 2.802598 3.412025 14 C 4.287649 3.781410 2.517144 3.793554 5.375926 15 H 4.831438 4.588199 2.651751 4.039995 5.900285 16 H 4.823117 4.207127 3.205625 4.420600 5.893709 17 C 3.796180 2.510251 3.810994 4.302289 4.666119 18 H 4.049014 2.667351 4.591165 4.833440 4.736023 19 H 4.347944 3.113174 4.270787 4.813449 5.197587 6 7 8 9 10 6 H 0.000000 7 H 4.977136 0.000000 8 H 4.304509 2.481484 0.000000 9 O 4.995913 4.134388 5.545690 0.000000 10 S 4.921381 4.192700 5.856645 1.458176 0.000000 11 O 3.977047 4.972960 6.143351 2.615550 1.673644 12 C 3.419030 2.163369 3.411936 3.022391 2.685328 13 C 2.163023 3.419676 3.891798 3.368743 3.013891 14 C 4.654490 2.736799 4.670805 2.656292 1.839459 15 H 5.546870 2.413622 4.727238 2.957438 2.444218 16 H 4.988410 3.416156 5.304627 3.578576 2.431844 17 C 2.714763 4.687263 5.391483 3.466446 2.741764 18 H 2.436878 5.544839 5.901052 3.971077 3.491914 19 H 3.265388 5.083737 5.882930 4.324861 3.319725 11 12 13 14 15 11 O 0.000000 12 C 2.942240 0.000000 13 C 2.475680 1.408957 0.000000 14 C 2.650049 1.485013 2.493517 0.000000 15 H 3.636539 2.166618 3.428410 1.103518 0.000000 16 H 2.840355 2.154733 2.896185 1.105096 1.768509 17 C 1.435880 2.526314 1.499728 2.891147 3.980939 18 H 2.008511 3.432315 2.180926 3.934176 5.000837 19 H 2.029926 2.995272 2.163089 3.166841 4.256858 16 17 18 19 16 H 0.000000 17 C 2.988645 0.000000 18 H 4.093274 1.109901 0.000000 19 H 2.858777 1.110407 1.810902 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): 1.9449356 0.7994001 0.6675464 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 344.8678045364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000441 -0.000199 -0.000398 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769545784247E-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 -0.000097668 0.000052116 0.000126936 2 6 -0.000054732 -0.000088345 -0.000084819 3 6 -0.000118239 0.000047421 0.000091753 4 6 -0.000167775 0.000081397 0.000232081 5 1 -0.000005366 0.000009140 0.000020082 6 1 -0.000002259 -0.000014280 -0.000012001 7 1 -0.000011168 0.000010879 0.000013051 8 1 -0.000003312 0.000029338 0.000035796 9 8 0.000272929 0.000355605 -0.000109072 10 16 0.000193289 -0.000016912 0.000132477 11 8 -0.000049550 0.000093880 0.000474659 12 6 -0.000051096 -0.000089959 -0.000107207 13 6 0.000024057 -0.000084103 -0.000169037 14 6 -0.000036605 -0.000169589 -0.000143404 15 1 -0.000005210 -0.000003623 -0.000031104 16 1 -0.000008709 -0.000035915 -0.000016730 17 6 0.000084343 -0.000021125 -0.000314758 18 1 0.000050203 -0.000121832 0.000031121 19 1 -0.000013131 -0.000034092 -0.000169825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474659 RMS 0.000128047 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 = 0.110391454 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.88697 # 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 -2.991281 0.173663 -0.552908 2 6 0 -1.962929 1.117732 -0.544322 3 6 0 -1.567605 -1.395622 0.622045 4 6 0 -2.791884 -1.083380 0.029266 5 1 0 -3.945156 0.412337 -1.019544 6 1 0 -2.118796 2.090194 -1.010043 7 1 0 -1.412934 -2.378652 1.062712 8 1 0 -3.591954 -1.822300 0.014179 9 8 0 1.778296 -1.024008 -1.229028 10 16 0 2.072949 -0.290068 -0.003871 11 8 0 1.687833 1.334991 -0.104750 12 6 0 -0.531913 -0.448346 0.640864 13 6 0 -0.730806 0.816311 0.052939 14 6 0 0.793977 -0.772193 1.226161 15 1 0 0.901158 -1.841833 1.475858 16 1 0 0.974247 -0.213618 2.162720 17 6 0 0.357856 1.847995 0.065430 18 1 0 0.255340 2.582177 -0.760812 19 1 0 0.383138 2.388196 1.035472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396011 0.000000 3 C 2.422814 2.798865 0.000000 4 C 1.399587 2.420964 1.395616 0.000000 5 H 1.088390 2.156999 3.408267 2.160372 0.000000 6 H 2.154830 1.089437 3.888244 3.406580 2.480098 7 H 3.408184 3.887127 1.088328 2.155747 4.305527 8 H 2.160154 3.407262 2.156281 1.089193 2.487355 9 O 4.963912 4.364932 3.841825 4.740610 5.904649 10 S 5.114970 4.308399 3.855859 4.929203 6.143497 11 O 4.841863 3.683543 4.310726 5.092578 5.780892 12 C 2.803654 2.430035 1.403689 2.425858 3.892038 13 C 2.426890 1.402035 2.432439 2.803111 3.412545 14 C 4.288113 3.782454 2.516086 3.793125 5.376402 15 H 4.830030 4.587280 2.650073 4.038123 5.898735 16 H 4.821829 4.210413 3.198722 4.414959 5.892297 17 C 3.795055 2.508211 3.812908 4.302921 4.664139 18 H 4.047803 2.666868 4.588933 4.831781 4.734904 19 H 4.337488 3.100622 4.277101 4.810931 5.182783 6 7 8 9 10 6 H 0.000000 7 H 4.976459 0.000000 8 H 4.304281 2.481346 0.000000 9 O 4.993349 4.155850 5.569778 0.000000 10 S 4.924303 4.201329 5.868491 1.458251 0.000000 11 O 3.985011 4.976834 6.152949 2.614777 1.673114 12 C 3.418754 2.163385 3.412379 3.027367 2.688130 13 C 2.163152 3.419464 3.892292 3.365383 3.014688 14 C 4.655977 2.734572 4.669906 2.657113 1.838802 15 H 5.546229 2.411200 4.724928 2.958820 2.443494 16 H 4.994086 3.405294 5.296630 3.578712 2.430454 17 C 2.710924 4.689863 5.392095 3.455672 2.741836 18 H 2.437352 5.542401 5.899297 3.942485 3.482307 19 H 3.245398 5.094061 5.879853 4.326380 3.332986 11 12 13 14 15 11 O 0.000000 12 C 2.943384 0.000000 13 C 2.478651 1.408748 0.000000 14 C 2.647740 1.485071 2.494947 0.000000 15 H 3.634472 2.166267 3.428372 1.103615 0.000000 16 H 2.837044 2.153988 2.901575 1.105281 1.768674 17 C 1.435609 2.529030 1.499904 2.898773 3.987394 18 H 2.009460 3.430530 2.180128 3.935733 4.999164 19 H 2.027703 3.006494 2.162652 3.192681 4.284324 16 17 18 19 16 H 0.000000 17 C 3.004798 0.000000 18 H 4.108569 1.110050 0.000000 19 H 2.896469 1.110602 1.811242 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): 1.9505091 0.7968590 0.6657270 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 344.7838903945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000420 -0.000205 -0.000435 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770210827756E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=2.49D-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 -0.000077779 0.000047372 0.000108994 2 6 -0.000048770 -0.000073892 -0.000063454 3 6 -0.000093983 0.000041855 0.000073066 4 6 -0.000133554 0.000067261 0.000191205 5 1 -0.000003301 0.000008015 0.000017496 6 1 -0.000002451 -0.000011880 -0.000008986 7 1 -0.000008552 0.000009410 0.000010264 8 1 -0.000000682 0.000025229 0.000029168 9 8 0.000222822 0.000307983 -0.000082103 10 16 0.000156242 -0.000019049 0.000108124 11 8 -0.000093393 0.000096745 0.000414425 12 6 -0.000042604 -0.000076339 -0.000088570 13 6 0.000023444 -0.000062089 -0.000138173 14 6 -0.000029718 -0.000144076 -0.000120363 15 1 -0.000004263 -0.000000505 -0.000027378 16 1 -0.000007505 -0.000032149 -0.000016489 17 6 0.000097216 -0.000009444 -0.000279706 18 1 0.000052409 -0.000128383 0.000050329 19 1 -0.000005578 -0.000046062 -0.000177850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414425 RMS 0.000111398 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 = 0.140888834 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.15271 # 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 -2.996396 0.175394 -0.547417 2 6 0 -1.964396 1.115312 -0.547356 3 6 0 -1.572671 -1.394552 0.625962 4 6 0 -2.798929 -1.080130 0.038738 5 1 0 -3.951681 0.416049 -1.010131 6 1 0 -2.119071 2.086629 -1.015923 7 1 0 -1.419456 -2.376465 1.069672 8 1 0 -3.601984 -1.815883 0.031067 9 8 0 1.786307 -1.013200 -1.233886 10 16 0 2.076178 -0.290078 -0.001071 11 8 0 1.691648 1.335365 -0.089827 12 6 0 -0.533024 -0.451161 0.636366 13 6 0 -0.730247 0.812172 0.045551 14 6 0 0.792498 -0.779645 1.220079 15 1 0 0.898212 -1.851150 1.462716 16 1 0 0.970907 -0.227660 2.161109 17 6 0 0.357316 1.845355 0.050378 18 1 0 0.262040 2.562473 -0.791770 19 1 0 0.369156 2.405059 1.009779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395876 0.000000 3 C 2.422508 2.798132 0.000000 4 C 1.399611 2.420726 1.395494 0.000000 5 H 1.088388 2.156950 3.408045 2.160443 0.000000 6 H 2.154534 1.089466 3.887539 3.406300 2.479785 7 H 3.407888 3.886418 1.088350 2.155517 4.305331 8 H 2.160223 3.407077 2.156278 1.089169 2.487549 9 O 4.975766 4.366883 3.858393 4.759038 5.917544 10 S 5.123101 4.312747 3.863565 4.938870 6.152390 11 O 4.851049 3.691127 4.315156 5.100630 5.791310 12 C 2.803946 2.429786 1.403909 2.426332 3.892329 13 C 2.427454 1.402340 2.432321 2.803623 3.413066 14 C 4.288573 3.783537 2.514977 3.792652 5.376872 15 H 4.828611 4.586373 2.648377 4.036216 5.897171 16 H 4.820587 4.213711 3.191880 4.409402 5.890925 17 C 3.793879 2.506112 3.814858 4.303543 4.662087 18 H 4.046636 2.666652 4.586303 4.829889 4.733949 19 H 4.327032 3.087650 4.284279 4.808973 5.167769 6 7 8 9 10 6 H 0.000000 7 H 4.975779 0.000000 8 H 4.304047 2.481205 0.000000 9 O 4.990834 4.176336 5.592682 0.000000 10 S 4.927349 4.209390 5.879681 1.458343 0.000000 11 O 3.992947 4.980068 6.161779 2.614113 1.672663 12 C 3.418476 2.163403 3.412824 3.032001 2.690764 13 C 2.163284 3.419245 3.892783 3.361843 3.015485 14 C 4.657516 2.732251 4.668941 2.657846 1.838129 15 H 5.545607 2.408739 4.722566 2.960158 2.442791 16 H 4.999743 3.394470 5.288748 3.578818 2.429103 17 C 2.706973 4.692509 5.392689 3.444225 2.741752 18 H 2.438516 5.539449 5.897266 3.912070 3.471792 19 H 3.224304 5.105457 5.877430 4.327452 3.346566 11 12 13 14 15 11 O 0.000000 12 C 2.944180 0.000000 13 C 2.481457 1.408534 0.000000 14 C 2.645295 1.485137 2.496427 0.000000 15 H 3.632328 2.165932 3.428341 1.103709 0.000000 16 H 2.833589 2.153277 2.907019 1.105465 1.768829 17 C 1.435336 2.531812 1.500094 2.906580 3.993923 18 H 2.010546 3.428365 2.179287 3.936835 4.996748 19 H 2.025429 3.018502 2.162339 3.219593 4.312814 16 17 18 19 16 H 0.000000 17 C 3.021435 0.000000 18 H 4.123933 1.110202 0.000000 19 H 2.935792 1.110792 1.811583 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): 1.9560099 0.7944670 0.6639971 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 344.7065795114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770779780709E-01 A.U. after 15 cycles NFock= 14 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=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 -0.000061711 0.000042965 0.000093573 2 6 -0.000042612 -0.000061765 -0.000046653 3 6 -0.000074589 0.000036827 0.000058193 4 6 -0.000106073 0.000055396 0.000157815 5 1 -0.000001638 0.000007007 0.000015289 6 1 -0.000002451 -0.000009819 -0.000006645 7 1 -0.000006519 0.000008079 0.000008066 8 1 0.000001051 0.000021523 0.000023788 9 8 0.000180912 0.000268790 -0.000060675 10 16 0.000126167 -0.000020342 0.000087960 11 8 -0.000132463 0.000101521 0.000362006 12 6 -0.000035196 -0.000064855 -0.000073188 13 6 0.000023655 -0.000042452 -0.000113229 14 6 -0.000024132 -0.000122556 -0.000100942 15 1 -0.000003461 0.000001986 -0.000024111 16 1 -0.000006531 -0.000028804 -0.000016209 17 6 0.000109249 0.000001331 -0.000248570 18 1 0.000054606 -0.000135682 0.000070489 19 1 0.000001735 -0.000059150 -0.000186959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362006 RMS 0.000098859 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178063453 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.41845 # 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 -3.001321 0.177163 -0.541891 2 6 0 -1.965906 1.113071 -0.549977 3 6 0 -1.577426 -1.393517 0.629663 4 6 0 -2.805564 -1.076992 0.047821 5 1 0 -3.957994 0.419787 -1.000691 6 1 0 -2.119539 2.083353 -1.021091 7 1 0 -1.425534 -2.374379 1.076197 8 1 0 -3.611364 -1.809741 0.047119 9 8 0 1.793833 -1.002305 -1.238594 10 16 0 2.079277 -0.290136 0.001736 11 8 0 1.695097 1.335656 -0.074642 12 6 0 -0.534039 -0.453877 0.632010 13 6 0 -0.729686 0.808158 0.038420 14 6 0 0.791101 -0.787047 1.214121 15 1 0 0.895329 -1.860371 1.449675 16 1 0 0.967704 -0.241704 2.159568 17 6 0 0.357008 1.842559 0.034670 18 1 0 0.269463 2.541264 -0.823837 19 1 0 0.355487 2.422682 0.982151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395734 0.000000 3 C 2.422200 2.797400 0.000000 4 C 1.399638 2.420488 1.395367 0.000000 5 H 1.088387 2.156896 3.407818 2.160514 0.000000 6 H 2.154236 1.089495 3.886837 3.406022 2.479473 7 H 3.407592 3.885711 1.088373 2.155285 4.305134 8 H 2.160294 3.406888 2.156270 1.089144 2.487740 9 O 4.986988 4.368598 3.874122 4.776494 5.929794 10 S 5.130924 4.317046 3.870817 4.948024 6.160965 11 O 4.859710 3.698437 4.319009 5.108015 5.801191 12 C 2.804236 2.429540 1.404132 2.426804 3.892617 13 C 2.428012 1.402648 2.432201 2.804130 3.413584 14 C 4.289027 3.784650 2.513826 3.792140 5.377336 15 H 4.827190 4.585480 2.646676 4.034289 5.895605 16 H 4.819387 4.217003 3.185117 4.403945 5.889593 17 C 3.792670 2.503976 3.816836 4.304162 4.659988 18 H 4.045552 2.666760 4.583248 4.827769 4.733215 19 H 4.316621 3.074306 4.292292 4.807591 5.152607 6 7 8 9 10 6 H 0.000000 7 H 4.975102 0.000000 8 H 4.303811 2.481063 0.000000 9 O 4.988294 4.195851 5.614371 0.000000 10 S 4.930485 4.216899 5.890217 1.458452 0.000000 11 O 4.000783 4.982683 6.169836 2.613541 1.672312 12 C 3.418200 2.163421 3.413267 3.036268 2.693228 13 C 2.163418 3.419024 3.893268 3.358079 3.016268 14 C 4.659098 2.729857 4.667922 2.658500 1.837443 15 H 5.545004 2.406262 4.720171 2.961482 2.442109 16 H 5.005352 3.383723 5.281008 3.578898 2.427793 17 C 2.702942 4.695189 5.393276 3.432043 2.741475 18 H 2.440475 5.535945 5.894966 3.879769 3.460321 19 H 3.202167 5.117878 5.875678 4.327942 3.360364 11 12 13 14 15 11 O 0.000000 12 C 2.944628 0.000000 13 C 2.484072 1.408318 0.000000 14 C 2.642723 1.485211 2.497948 0.000000 15 H 3.630118 2.165616 3.428317 1.103800 0.000000 16 H 2.829993 2.152599 2.912492 1.105648 1.768974 17 C 1.435055 2.534639 1.500301 2.914510 4.000464 18 H 2.011770 3.425781 2.178403 3.937389 4.993491 19 H 2.023114 3.031245 2.162155 3.247449 4.342182 16 17 18 19 16 H 0.000000 17 C 3.038468 0.000000 18 H 4.139222 1.110355 0.000000 19 H 2.976587 1.110975 1.811920 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): 1.9614352 0.7922270 0.6623642 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 344.6363860818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771270978498E-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=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-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 -0.000049264 0.000039259 0.000080822 2 6 -0.000036864 -0.000051959 -0.000034028 3 6 -0.000059992 0.000032523 0.000046968 4 6 -0.000084943 0.000045969 0.000131813 5 1 -0.000000391 0.000006149 0.000013462 6 1 -0.000002311 -0.000008130 -0.000004900 7 1 -0.000005027 0.000006953 0.000006423 8 1 0.000002046 0.000018366 0.000019608 9 8 0.000148100 0.000237849 -0.000044149 10 16 0.000102856 -0.000020824 0.000071948 11 8 -0.000166380 0.000107302 0.000317163 12 6 -0.000028992 -0.000055438 -0.000061024 13 6 0.000024539 -0.000025618 -0.000093886 14 6 -0.000019792 -0.000105370 -0.000085460 15 1 -0.000002816 0.000003883 -0.000021436 16 1 -0.000005769 -0.000025996 -0.000015943 17 6 0.000119776 0.000010834 -0.000221939 18 1 0.000056513 -0.000142903 0.000090750 19 1 0.000008712 -0.000072846 -0.000196192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317163 RMS 0.000090250 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 = 0.219860980 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.68420 # 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 -3.006053 0.178971 -0.536350 2 6 0 -1.967435 1.111008 -0.552213 3 6 0 -1.581900 -1.392516 0.633173 4 6 0 -2.811816 -1.073958 0.056533 5 1 0 -3.964079 0.423550 -0.991264 6 1 0 -2.120154 2.080359 -1.025598 7 1 0 -1.431217 -2.372390 1.082335 8 1 0 -3.620146 -1.803854 0.062376 9 8 0 1.800906 -0.991314 -1.243159 10 16 0 2.082255 -0.290233 0.004552 11 8 0 1.698148 1.335876 -0.059267 12 6 0 -0.534966 -0.456506 0.627800 13 6 0 -0.729124 0.804264 0.031551 14 6 0 0.789785 -0.794394 1.208288 15 1 0 0.892517 -1.869487 1.436736 16 1 0 0.964631 -0.255736 2.158096 17 6 0 0.356949 1.839562 0.018386 18 1 0 0.277611 2.518558 -0.856767 19 1 0 0.342224 2.440858 0.952662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395590 0.000000 3 C 2.421893 2.796678 0.000000 4 C 1.399667 2.420253 1.395237 0.000000 5 H 1.088385 2.156839 3.407590 2.160583 0.000000 6 H 2.153940 1.089522 3.886142 3.405748 2.479164 7 H 3.407299 3.885014 1.088396 2.155052 4.304937 8 H 2.160365 3.406698 2.156259 1.089119 2.487926 9 O 4.997599 4.370075 3.889083 4.793040 5.941410 10 S 5.138444 4.321279 3.877658 4.956698 6.169222 11 O 4.867806 3.705409 4.322304 5.114732 5.810488 12 C 2.804522 2.429299 1.404356 2.427269 3.892902 13 C 2.428560 1.402956 2.432080 2.804629 3.414093 14 C 4.289474 3.785787 2.512647 3.791599 5.377792 15 H 4.825774 4.584604 2.644987 4.032358 5.894042 16 H 4.818229 4.220281 3.178439 4.398591 5.888300 17 C 3.791448 2.501827 3.818825 4.304779 4.657872 18 H 4.044599 2.667242 4.579760 4.825437 4.732767 19 H 4.306303 3.060666 4.301055 4.806760 5.137376 6 7 8 9 10 6 H 0.000000 7 H 4.974433 0.000000 8 H 4.303577 2.480919 0.000000 9 O 4.985702 4.214488 5.634931 0.000000 10 S 4.933676 4.223918 5.900150 1.458579 0.000000 11 O 4.008426 4.984718 6.177131 2.613038 1.672077 12 C 3.417927 2.163442 3.413706 3.040199 2.695540 13 C 2.163550 3.418802 3.893743 3.354108 3.017036 14 C 4.660708 2.727413 4.666863 2.659086 1.836747 15 H 5.544418 2.403800 4.717765 2.962802 2.441449 16 H 5.010902 3.373065 5.273413 3.578961 2.426526 17 C 2.698876 4.697879 5.393858 3.419118 2.740967 18 H 2.443318 5.531869 5.892417 3.845638 3.447886 19 H 3.179117 5.131204 5.874569 4.327723 3.374238 11 12 13 14 15 11 O 0.000000 12 C 2.944739 0.000000 13 C 2.486465 1.408101 0.000000 14 C 2.640051 1.485295 2.499500 0.000000 15 H 3.627867 2.165319 3.428296 1.103887 0.000000 16 H 2.826300 2.151953 2.917978 1.105829 1.769111 17 C 1.434762 2.537484 1.500524 2.922489 4.006944 18 H 2.013124 3.422751 2.177482 3.937312 4.989309 19 H 2.020771 3.044620 2.162099 3.276051 4.372210 16 17 18 19 16 H 0.000000 17 C 3.055799 0.000000 18 H 4.154287 1.110506 0.000000 19 H 3.018622 1.111146 1.812249 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): 1.9667903 0.7901311 0.6608276 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 344.5732946617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771702139735E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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=3.71D-07 Max=3.38D-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 -0.000040262 0.000036293 0.000071003 2 6 -0.000031792 -0.000044217 -0.000024779 3 6 -0.000049475 0.000029099 0.000038933 4 6 -0.000069635 0.000039082 0.000112502 5 1 0.000000464 0.000005471 0.000012034 6 1 -0.000002100 -0.000006802 -0.000003637 7 1 -0.000003996 0.000006053 0.000005250 8 1 0.000002499 0.000015831 0.000016517 9 8 0.000124390 0.000214637 -0.000031759 10 16 0.000085776 -0.000020621 0.000060086 11 8 -0.000194615 0.000113085 0.000279692 12 6 -0.000024099 -0.000048262 -0.000051881 13 6 0.000025655 -0.000011653 -0.000079847 14 6 -0.000016574 -0.000092524 -0.000073895 15 1 -0.000002334 0.000005294 -0.000019412 16 1 -0.000005217 -0.000023817 -0.000015782 17 6 0.000128239 0.000018675 -0.000200531 18 1 0.000057866 -0.000149188 0.000110047 19 1 0.000015209 -0.000086438 -0.000204539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279692 RMS 0.000084984 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 = 0.262354091 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 11.94994 # 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 -3.010605 0.180829 -0.530801 2 6 0 -1.968971 1.109119 -0.554099 3 6 0 -1.586138 -1.391542 0.636520 4 6 0 -2.817738 -1.071000 0.064916 5 1 0 -3.969950 0.427355 -0.981867 6 1 0 -2.120878 2.077638 -1.029506 7 1 0 -1.436577 -2.370487 1.088133 8 1 0 -3.628416 -1.798176 0.076926 9 8 0 1.807630 -0.980232 -1.247578 10 16 0 2.085133 -0.290350 0.007382 11 8 0 1.700761 1.336035 -0.043803 12 6 0 -0.535825 -0.459063 0.623724 13 6 0 -0.728569 0.800478 0.024933 14 6 0 0.788539 -0.801697 1.202554 15 1 0 0.889776 -1.878513 1.423854 16 1 0 0.961664 -0.269782 2.156678 17 6 0 0.357143 1.836322 0.001626 18 1 0 0.286456 2.494418 -0.890260 19 1 0 0.329453 2.459332 0.921455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395445 0.000000 3 C 2.421590 2.795969 0.000000 4 C 1.399697 2.420022 1.395105 0.000000 5 H 1.088383 2.156781 3.407363 2.160651 0.000000 6 H 2.153649 1.089549 3.885460 3.405480 2.478865 7 H 3.407012 3.884331 1.088419 2.154819 4.304741 8 H 2.160436 3.406510 2.156246 1.089095 2.488107 9 O 5.007717 4.371386 3.903417 4.808837 5.952506 10 S 5.145697 4.325452 3.884156 4.964964 6.177195 11 O 4.875309 3.711984 4.325069 5.120788 5.819160 12 C 2.804804 2.429068 1.404578 2.427727 3.893183 13 C 2.429093 1.403258 2.431957 2.805112 3.414588 14 C 4.289916 3.786939 2.511454 3.791039 5.378241 15 H 4.824370 4.583741 2.643329 4.030441 5.892492 16 H 4.817107 4.223542 3.171832 4.393324 5.887043 17 C 3.790233 2.499693 3.820804 4.305392 4.655768 18 H 4.043825 2.668147 4.575845 4.822923 4.732667 19 H 4.296116 3.046817 4.310442 4.806425 5.122151 6 7 8 9 10 6 H 0.000000 7 H 4.973779 0.000000 8 H 4.303347 2.480773 0.000000 9 O 4.983101 4.232404 5.654550 0.000000 10 S 4.936905 4.230536 5.909569 1.458722 0.000000 11 O 4.015782 4.986229 6.183686 2.612582 1.671972 12 C 3.417662 2.163463 3.414137 3.043874 2.697733 13 C 2.163678 3.418581 3.894203 3.350003 3.017803 14 C 4.662335 2.724947 4.665780 2.659619 1.836047 15 H 5.543839 2.401389 4.715372 2.964105 2.440806 16 H 5.016394 3.362486 5.265946 3.579016 2.425299 17 C 2.694820 4.700550 5.394435 3.405495 2.740203 18 H 2.447111 5.527222 5.889655 3.809834 3.434520 19 H 3.155323 5.145270 5.874039 4.326698 3.388022 11 12 13 14 15 11 O 0.000000 12 C 2.944535 0.000000 13 C 2.488613 1.407887 0.000000 14 C 2.637319 1.485390 2.501075 0.000000 15 H 3.625608 2.165037 3.428268 1.103973 0.000000 16 H 2.822592 2.151336 2.923471 1.106009 1.769241 17 C 1.434454 2.540313 1.500762 2.930439 4.013282 18 H 2.014596 3.419261 2.176531 3.936538 4.984140 19 H 2.018417 3.058493 2.162166 3.305160 4.402643 16 17 18 19 16 H 0.000000 17 C 3.073332 0.000000 18 H 4.168997 1.110652 0.000000 19 H 3.061622 1.111303 1.812565 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): 1.9720915 0.7881616 0.6593773 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 344.5167364542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Endo TS\Ex3_Endo_IRC(1).chk" B after Tr= -0.000322 -0.000240 -0.000569 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772089714495E-01 A.U. after 15 cycles NFock= 14 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=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=6.13D-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=4.81D-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 -0.000034290 0.000034328 0.000064148 2 6 -0.000027776 -0.000038264 -0.000018062 3 6 -0.000042443 0.000026503 0.000033384 4 6 -0.000059165 0.000034417 0.000099055 5 1 0.000000994 0.000004989 0.000011021 6 1 -0.000001881 -0.000005782 -0.000002735 7 1 -0.000003334 0.000005361 0.000004443 8 1 0.000002591 0.000013907 0.000014356 9 8 0.000108981 0.000198376 -0.000022724 10 16 0.000074131 -0.000019885 0.000052284 11 8 -0.000216932 0.000118042 0.000249310 12 6 -0.000020419 -0.000043094 -0.000045518 13 6 0.000026758 -0.000000625 -0.000070490 14 6 -0.000014307 -0.000083737 -0.000065950 15 1 -0.000002005 0.000006353 -0.000018031 16 1 -0.000004864 -0.000022298 -0.000015807 17 6 0.000134363 0.000024544 -0.000184866 18 1 0.000058508 -0.000153908 0.000127407 19 1 0.000021087 -0.000099226 -0.000211227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249310 RMS 0.000082200 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300891594 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 12.21569 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00017 0.26571 3 -0.00080 0.53135 4 -0.00206 0.79704 5 -0.00415 1.06276 6 -0.00720 1.32848 7 -0.01125 1.59422 8 -0.01619 1.85997 9 -0.02183 2.12572 10 -0.02790 2.39147 11 -0.03410 2.65722 12 -0.04013 2.92295 13 -0.04569 3.18863 14 -0.05052 3.45418 15 -0.05443 3.71937 16 -0.05740 3.98392 17 -0.05962 4.24826 18 -0.06130 4.51277 19 -0.06262 4.77732 20 -0.06369 5.04226 21 -0.06461 5.30758 22 -0.06542 5.57306 23 -0.06613 5.83860 24 -0.06676 6.10417 25 -0.06732 6.36975 26 -0.06783 6.63535 27 -0.06828 6.90097 28 -0.06869 7.16662 29 -0.06907 7.43229 30 -0.06941 7.69798 31 -0.06971 7.96369 32 -0.06999 8.22942 33 -0.07024 8.49516 34 -0.07047 8.76090 35 -0.07067 9.02665 36 -0.07085 9.29241 37 -0.07101 9.55817 38 -0.07115 9.82394 39 -0.07127 10.08970 40 -0.07138 10.35546 41 -0.07147 10.62122 42 -0.07155 10.88697 43 -0.07161 11.15271 44 -0.07167 11.41845 45 -0.07172 11.68420 46 -0.07176 11.94994 47 -0.07180 12.21569 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 47 Total number of Hessian calculations: 47 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 -3.010605 0.180829 -0.530801 2 6 0 -1.968971 1.109119 -0.554099 3 6 0 -1.586138 -1.391542 0.636520 4 6 0 -2.817738 -1.071000 0.064916 5 1 0 -3.969950 0.427355 -0.981867 6 1 0 -2.120878 2.077638 -1.029506 7 1 0 -1.436577 -2.370487 1.088133 8 1 0 -3.628416 -1.798176 0.076926 9 8 0 1.807630 -0.980232 -1.247578 10 16 0 2.085133 -0.290350 0.007382 11 8 0 1.700761 1.336035 -0.043803 12 6 0 -0.535825 -0.459063 0.623724 13 6 0 -0.728569 0.800478 0.024933 14 6 0 0.788539 -0.801697 1.202554 15 1 0 0.889776 -1.878513 1.423854 16 1 0 0.961664 -0.269782 2.156678 17 6 0 0.357143 1.836322 0.001626 18 1 0 0.286456 2.494418 -0.890260 19 1 0 0.329453 2.459332 0.921455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395445 0.000000 3 C 2.421590 2.795969 0.000000 4 C 1.399697 2.420022 1.395105 0.000000 5 H 1.088383 2.156781 3.407363 2.160651 0.000000 6 H 2.153649 1.089549 3.885460 3.405480 2.478865 7 H 3.407012 3.884331 1.088419 2.154819 4.304741 8 H 2.160436 3.406510 2.156246 1.089095 2.488107 9 O 5.007717 4.371386 3.903417 4.808837 5.952506 10 S 5.145697 4.325452 3.884156 4.964964 6.177195 11 O 4.875309 3.711984 4.325069 5.120788 5.819160 12 C 2.804804 2.429068 1.404578 2.427727 3.893183 13 C 2.429093 1.403258 2.431957 2.805112 3.414588 14 C 4.289916 3.786939 2.511454 3.791039 5.378241 15 H 4.824370 4.583741 2.643329 4.030441 5.892492 16 H 4.817107 4.223542 3.171832 4.393324 5.887043 17 C 3.790233 2.499693 3.820804 4.305392 4.655768 18 H 4.043825 2.668147 4.575845 4.822923 4.732667 19 H 4.296116 3.046817 4.310442 4.806425 5.122151 6 7 8 9 10 6 H 0.000000 7 H 4.973779 0.000000 8 H 4.303347 2.480773 0.000000 9 O 4.983101 4.232404 5.654550 0.000000 10 S 4.936905 4.230536 5.909569 1.458722 0.000000 11 O 4.015782 4.986229 6.183686 2.612582 1.671972 12 C 3.417662 2.163463 3.414137 3.043874 2.697733 13 C 2.163678 3.418581 3.894203 3.350003 3.017803 14 C 4.662335 2.724947 4.665780 2.659619 1.836047 15 H 5.543839 2.401389 4.715372 2.964105 2.440806 16 H 5.016394 3.362486 5.265946 3.579016 2.425299 17 C 2.694820 4.700550 5.394435 3.405495 2.740203 18 H 2.447111 5.527222 5.889655 3.809834 3.434520 19 H 3.155323 5.145270 5.874039 4.326698 3.388022 11 12 13 14 15 11 O 0.000000 12 C 2.944535 0.000000 13 C 2.488613 1.407887 0.000000 14 C 2.637319 1.485390 2.501075 0.000000 15 H 3.625608 2.165037 3.428268 1.103973 0.000000 16 H 2.822592 2.151336 2.923471 1.106009 1.769241 17 C 1.434454 2.540313 1.500762 2.930439 4.013282 18 H 2.014596 3.419261 2.176531 3.936538 4.984140 19 H 2.018417 3.058493 2.162166 3.305160 4.402643 16 17 18 19 16 H 0.000000 17 C 3.073332 0.000000 18 H 4.168997 1.110652 0.000000 19 H 3.061622 1.111303 1.812565 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): 1.9720915 0.7881616 0.6593773 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.03573 0.31781 -0.18348 -0.29507 0.18297 2 1PX 0.02059 0.11236 -0.03926 -0.04789 -0.03689 3 1PY -0.00293 -0.02367 0.02874 -0.03852 -0.13772 4 1PZ 0.00814 0.05064 -0.02656 -0.00092 0.04435 5 2 C 1S 0.05697 0.34203 -0.09841 -0.30887 -0.19515 6 1PX 0.02531 0.03236 0.05441 0.04056 -0.15973 7 1PY -0.01888 -0.10503 0.06085 0.02746 -0.06430 8 1PZ 0.01473 0.05809 -0.00825 0.00287 -0.03394 9 3 C 1S 0.07680 0.32294 -0.16513 0.21084 0.25499 10 1PX 0.03054 -0.01047 0.03570 0.14388 -0.12074 11 1PY 0.03146 0.11503 -0.03527 0.02199 -0.01048 12 1PZ -0.00608 -0.04950 0.02772 0.04291 -0.03877 13 4 C 1S 0.03879 0.31539 -0.19849 -0.10293 0.37635 14 1PX 0.02134 0.09270 -0.03951 0.06187 0.03182 15 1PY 0.01149 0.08179 -0.03930 -0.08958 0.00573 16 1PZ 0.00213 -0.00059 0.00234 0.05966 0.00923 17 5 H 1S 0.00741 0.09044 -0.05954 -0.11855 0.07470 18 6 H 1S 0.01624 0.10327 -0.01907 -0.13359 -0.10110 19 7 H 1S 0.02611 0.09301 -0.05304 0.10820 0.10442 20 8 H 1S 0.00834 0.08982 -0.06508 -0.03931 0.15807 21 9 O 1S 0.47865 -0.25615 -0.33197 -0.23449 -0.09930 22 1PX 0.02472 -0.02606 -0.03391 -0.03124 -0.00104 23 1PY 0.13730 -0.05517 -0.03716 -0.04220 0.01288 24 1PZ 0.23809 -0.09990 -0.10912 -0.03465 -0.01947 25 10 S 1S 0.57343 -0.16796 -0.05309 0.02659 0.08318 26 1PX -0.17811 0.00335 -0.03735 -0.06846 0.00459 27 1PY -0.04078 0.06076 0.21290 -0.01444 0.14859 28 1PZ -0.17081 0.11507 0.13641 0.17168 0.01651 29 1D 0 0.03148 -0.02015 -0.03384 -0.01362 -0.01808 30 1D+1 0.00419 -0.00894 -0.01180 -0.02264 -0.00029 31 1D-1 0.04285 -0.02347 -0.02895 -0.02431 -0.00707 32 1D+2 -0.02095 0.01054 -0.00469 0.01395 -0.02258 33 1D-2 0.00380 -0.00557 -0.01984 0.00568 -0.01002 34 11 O 1S 0.28674 0.04789 0.62553 -0.17032 0.43314 35 1PX -0.06142 -0.06138 -0.19134 0.05800 0.06422 36 1PY -0.13288 0.03519 -0.00428 -0.04147 -0.09515 37 1PZ -0.00466 0.01363 0.02667 0.02856 0.00328 38 12 C 1S 0.19458 0.34956 -0.04125 0.38891 -0.09619 39 1PX 0.05540 -0.10340 0.08198 0.09343 -0.07891 40 1PY 0.02034 0.04173 0.05775 -0.09865 -0.15023 41 1PZ -0.01210 -0.04633 0.00796 0.07634 0.03022 42 13 C 1S 0.15491 0.37769 0.06916 -0.05804 -0.39549 43 1PX 0.04458 -0.07370 0.13288 0.09562 -0.02478 44 1PY -0.03384 -0.06360 0.07533 -0.15188 -0.09056 45 1PZ 0.01657 0.00541 0.00905 0.10194 0.01421 46 14 C 1S 0.23713 0.08122 0.03029 0.44594 -0.06248 47 1PX 0.02187 -0.08526 0.00480 -0.09527 0.03184 48 1PY 0.04039 0.02001 0.04363 0.00621 -0.02036 49 1PZ -0.08984 -0.00380 0.00682 -0.01736 0.00950 50 15 H 1S 0.08334 0.02787 -0.00767 0.19464 -0.01522 51 16 H 1S 0.08259 0.03725 0.02934 0.18717 -0.02675 52 17 C 1S 0.13840 0.17023 0.36039 -0.16165 -0.27354 53 1PX 0.03798 -0.04335 0.15345 -0.02031 0.20545 54 1PY -0.07528 -0.04909 -0.07468 -0.01614 0.00834 55 1PZ 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1PZ 1.02341 5 2 C 1S 1.10515 6 1PX 0.97164 7 1PY 1.04994 8 1PZ 0.99846 9 3 C 1S 1.10822 10 1PX 0.98761 11 1PY 1.05920 12 1PZ 1.03923 13 4 C 1S 1.10528 14 1PX 1.01960 15 1PY 1.01174 16 1PZ 0.97453 17 5 H 1S 0.85009 18 6 H 1S 0.85289 19 7 H 1S 0.84620 20 8 H 1S 0.85443 21 9 O 1S 1.88394 22 1PX 1.77121 23 1PY 1.58531 24 1PZ 1.43469 25 10 S 1S 1.83438 26 1PX 1.07170 27 1PY 0.72568 28 1PZ 0.78287 29 1D 0 0.08597 30 1D+1 0.08730 31 1D-1 0.08841 32 1D+2 0.07285 33 1D-2 0.02809 34 11 O 1S 1.86245 35 1PX 1.36494 36 1PY 1.45075 37 1PZ 1.90773 38 12 C 1S 1.07875 39 1PX 0.92005 40 1PY 0.95021 41 1PZ 0.95049 42 13 C 1S 1.10108 43 1PX 0.98623 44 1PY 0.99312 45 1PZ 1.03090 46 14 C 1S 1.13317 47 1PX 1.11206 48 1PY 1.20082 49 1PZ 1.16303 50 15 H 1S 0.81078 51 16 H 1S 0.80712 52 17 C 1S 1.09685 53 1PX 0.79355 54 1PY 0.98819 55 1PZ 1.13238 56 18 H 1S 0.85355 57 19 H 1S 0.86076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164447 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125198 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.194253 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111150 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850091 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 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H 0.000000 0.000000 0.810779 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807119 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.010967 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853551 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 S 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.860757 Mulliken charges: 1 1 C -0.164447 2 C -0.125198 3 C -0.194253 4 C -0.111150 5 H 0.149909 6 H 0.147115 7 H 0.153795 8 H 0.145570 9 O -0.675153 10 S 1.222749 11 O -0.585866 12 C 0.100500 13 C -0.111325 14 C -0.609073 15 H 0.189221 16 H 0.192881 17 C -0.010967 18 H 0.146449 19 H 0.139243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014537 2 C 0.021917 3 C -0.040458 4 C 0.034419 9 O -0.675153 10 S 1.222749 11 O -0.585866 12 C 0.100500 13 C -0.111325 14 C -0.226970 17 C 0.274725 APT charges: 1 1 C -0.164447 2 C -0.125198 3 C -0.194253 4 C -0.111150 5 H 0.149909 6 H 0.147115 7 H 0.153795 8 H 0.145570 9 O -0.675153 10 S 1.222749 11 O -0.585866 12 C 0.100500 13 C -0.111325 14 C -0.609073 15 H 0.189221 16 H 0.192881 17 C -0.010967 18 H 0.146449 19 H 0.139243 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014537 2 C 0.021917 3 C -0.040458 4 C 0.034419 9 O -0.675153 10 S 1.222749 11 O -0.585866 12 C 0.100500 13 C -0.111325 14 C -0.226970 17 C 0.274725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7460 Y= 0.9016 Z= 3.7643 Tot= 3.9421 N-N= 3.445167364542D+02 E-N=-6.173554793883D+02 KE=-3.445379226679D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160610 -0.946822 2 O -1.103384 -1.079033 3 O -1.066610 -0.930374 4 O -0.999372 -0.990453 5 O -0.981918 -0.939560 6 O -0.920227 -0.884581 7 O -0.864862 -0.843798 8 O -0.808203 -0.729557 9 O -0.784475 -0.773745 10 O -0.704609 -0.677336 11 O -0.649154 -0.585668 12 O -0.614000 -0.546834 13 O -0.605530 -0.563889 14 O -0.579895 -0.574312 15 O -0.567249 -0.527877 16 O -0.547351 -0.484169 17 O -0.528226 -0.507404 18 O -0.526361 -0.456189 19 O -0.514897 -0.487300 20 O -0.490340 -0.426837 21 O -0.477016 -0.449574 22 O -0.468104 -0.387541 23 O -0.447663 -0.433642 24 O -0.439972 -0.360068 25 O -0.406693 -0.299235 26 O -0.398218 -0.294311 27 O -0.359301 -0.384733 28 O -0.351571 -0.381441 29 O -0.323497 -0.280617 30 V 0.000631 -0.244962 31 V 0.004607 -0.274506 32 V 0.011890 -0.160591 33 V 0.030057 -0.154390 34 V 0.053171 -0.121435 35 V 0.090118 -0.236923 36 V 0.115163 -0.137757 37 V 0.123885 -0.211235 38 V 0.138620 -0.195343 39 V 0.160813 -0.229685 40 V 0.169831 -0.217472 41 V 0.174435 -0.173056 42 V 0.178791 -0.214515 43 V 0.181034 -0.221548 44 V 0.188141 -0.220745 45 V 0.193079 -0.243352 46 V 0.200373 -0.248419 47 V 0.202286 -0.261650 48 V 0.209570 -0.247693 49 V 0.211051 -0.232293 50 V 0.216525 -0.130288 51 V 0.220709 -0.229564 52 V 0.222612 -0.147361 53 V 0.223793 -0.208094 54 V 0.227153 -0.189567 55 V 0.237557 -0.121035 56 V 0.241777 -0.103812 57 V 0.274402 -0.031708 Total kinetic energy from orbitals=-3.445379226679D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.261 2.018 97.430 11.228 -8.923 52.369 This type of calculation cannot be archived. CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 2 minutes 18.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 15:58:24 2018.