Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039085/Gau-30581.inp" -scrdir="/home/scan-user-1/run/10039085/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30582. 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: ES64L-G09RevD.01 24-Apr-2013 20-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.370208.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=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=10,26=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=10,26=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 -2.71839 -1.13997 -0.45089 C -1.56513 -1.55534 0.12484 C -0.5844 -0.60615 0.64645 C -0.88549 0.81565 0.51368 C -2.13068 1.19717 -0.14343 C -3.01061 0.27113 -0.5928 H -3.45731 -1.84955 -0.82364 H -1.33625 -2.61441 0.23641 H -2.32838 2.26462 -0.24815 H -3.94771 0.55221 -1.06805 O 1.45918 1.18638 -0.55436 S 1.98371 -0.16875 -0.60357 O 3.25488 -0.6512 -0.16747 C 0.04267 1.76611 0.85055 H -0.06701 2.80551 0.56383 H 0.86718 1.59342 1.53263 C 0.63199 -1.04369 1.10564 H 1.24744 -0.46795 1.78909 H 0.89041 -2.09478 1.12537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= 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 -2.718389 -1.139974 -0.450887 2 6 0 -1.565133 -1.555336 0.124841 3 6 0 -0.584395 -0.606153 0.646448 4 6 0 -0.885491 0.815648 0.513679 5 6 0 -2.130681 1.197173 -0.143434 6 6 0 -3.010611 0.271125 -0.592797 7 1 0 -3.457314 -1.849551 -0.823644 8 1 0 -1.336248 -2.614410 0.236413 9 1 0 -2.328380 2.264620 -0.248148 10 1 0 -3.947709 0.552205 -1.068051 11 8 0 1.459180 1.186383 -0.554360 12 16 0 1.983713 -0.168748 -0.603568 13 8 0 3.254882 -0.651198 -0.167467 14 6 0 0.042668 1.766110 0.850548 15 1 0 -0.067012 2.805506 0.563834 16 1 0 0.867179 1.593424 1.532629 17 6 0 0.631986 -1.043687 1.105635 18 1 0 1.247437 -0.467952 1.789094 19 1 0 0.890408 -2.094782 1.125373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354248 0.000000 3 C 2.458259 1.461119 0.000000 4 C 2.848572 2.496933 1.459385 0.000000 5 C 2.429441 2.822786 2.503377 1.458718 0.000000 6 C 1.448010 2.437288 2.862144 2.457016 1.354167 7 H 1.090164 2.136945 3.458449 3.937765 3.391927 8 H 2.134633 1.089254 2.183233 3.470642 3.911978 9 H 3.432852 3.913276 3.476079 2.182162 1.090639 10 H 2.180731 3.397262 3.948820 3.456653 2.138338 11 O 4.782753 4.138213 2.971754 2.603005 3.613320 12 S 4.803785 3.879113 2.889471 3.232585 4.359553 13 O 5.999933 4.912785 3.924861 4.445029 5.693974 14 C 4.214557 3.760808 2.462214 1.370525 2.456651 15 H 4.860686 4.631849 3.451656 2.152198 2.710294 16 H 4.925657 4.220509 2.780382 2.171416 3.457364 17 C 3.695544 2.459893 1.371813 2.471897 3.770140 18 H 4.604010 3.444226 2.163411 2.797087 4.233082 19 H 4.052119 2.705873 2.149518 3.463898 4.644762 6 7 8 9 10 6 C 0.000000 7 H 2.179473 0.000000 8 H 3.437644 2.491516 0.000000 9 H 2.135005 4.304891 5.002405 0.000000 10 H 1.087670 2.463464 4.306832 2.495362 0.000000 11 O 4.562697 5.784576 4.783907 3.949933 5.468136 12 S 5.013669 5.698974 4.208203 4.964046 5.993103 13 O 6.347282 6.849832 5.009570 6.299311 7.357754 14 C 3.693337 5.303376 4.633306 2.660360 4.591045 15 H 4.052858 5.923580 5.576168 2.462856 4.774958 16 H 4.615535 6.008938 4.923529 3.719310 5.570531 17 C 4.228701 4.592811 2.663956 4.641270 5.314639 18 H 4.934634 5.556069 3.700477 4.940017 6.016107 19 H 4.875200 4.770901 2.453214 5.590308 5.935067 11 12 13 14 15 11 O 0.000000 12 S 1.453938 0.000000 13 O 2.598256 1.427870 0.000000 14 C 2.077584 3.102545 4.147053 0.000000 15 H 2.490217 3.796642 4.849596 1.083780 0.000000 16 H 2.207186 2.985839 3.691853 1.083916 1.811193 17 C 2.900525 2.348203 2.941840 2.882243 3.949485 18 H 2.876358 2.521201 2.809189 2.706173 3.734242 19 H 3.729752 2.809655 3.057140 3.962408 5.024421 16 17 18 19 16 H 0.000000 17 C 2.681789 0.000000 18 H 2.111786 1.085065 0.000000 19 H 3.710695 1.082577 1.792923 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): 2.0115047 0.6909315 0.5919848 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.137010732649 -2.154238658610 -0.852052946878 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 -2.957672731542 -2.939159084618 0.235915300156 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 -1.104346503428 -1.145463164627 1.221609679152 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 -1.673335483135 1.541351340836 0.970712630215 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.026403566543 2.262329103685 -0.271050978144 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.689230282653 0.512351997779 -1.120223982396 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.533376615391 -3.495144858805 -1.556461590994 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.525142765616 -4.940518899078 0.446755824254 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.400000533288 4.279511595055 -0.468931760423 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 H10 Shell 10 S 6 bf 28 - 28 -7.460088862328 1.043516219210 -2.018323885955 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 O11 Shell 11 SP 6 bf 29 - 32 2.757450578584 2.241938958711 -1.047588579026 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 S12 Shell 12 SPD 6 bf 33 - 41 3.748674296245 -0.318887505472 -1.140578222574 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 O13 Shell 13 SP 6 bf 42 - 45 6.150835574859 -1.230585878283 -0.316466766296 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 C14 Shell 14 SP 6 bf 46 - 49 0.080630834638 3.337464220551 1.607302782874 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 -0.126634327617 5.301638004167 1.065491844409 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 1.638730818190 3.011134973567 2.896249073318 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 1.194280459818 -1.972282598453 2.089347352933 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 2.357314298028 -0.884301123336 3.380897685989 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 1.682627266530 -3.958564288098 2.126646767344 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 337.3228441992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372773859385E-02 A.U. after 21 cycles NFock= 20 Conv=0.66D-08 -V/T= 0.9999 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16873 -1.10170 -1.08054 -1.01848 -0.99246 Alpha occ. eigenvalues -- -0.90571 -0.84893 -0.77591 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63688 -0.61355 -0.59378 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53154 -0.51862 -0.51314 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45783 -0.44366 -0.43623 -0.42760 Alpha occ. eigenvalues -- -0.40144 -0.38040 -0.34386 -0.31284 Alpha virt. eigenvalues -- -0.03885 -0.01309 0.02283 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08865 0.10093 0.13862 0.14009 0.15605 Alpha virt. eigenvalues -- 0.16547 0.17957 0.18549 0.18985 0.20313 Alpha virt. eigenvalues -- 0.20567 0.20983 0.21086 0.21234 0.21968 Alpha virt. eigenvalues -- 0.22121 0.22267 0.23443 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29454 0.29988 0.33109 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10170 -1.08054 -1.01848 -0.99246 1 1 C 1S 0.00818 0.29045 -0.16780 0.37548 -0.14900 2 1PX 0.00533 0.08267 -0.03728 0.01592 -0.09563 3 1PY 0.00230 0.06407 -0.03369 0.06209 0.10127 4 1PZ 0.00230 0.04143 -0.01937 0.00850 -0.04709 5 2 C 1S 0.02049 0.31360 -0.15215 0.15295 -0.36894 6 1PX 0.01012 -0.00936 0.02584 -0.16208 -0.04611 7 1PY 0.00880 0.11236 -0.04604 0.01496 -0.01342 8 1PZ 0.00328 -0.00477 0.01083 -0.07968 -0.02222 9 3 C 1S 0.06763 0.38704 -0.10574 -0.27097 -0.31969 10 1PX 0.02940 -0.04239 0.05036 -0.15114 -0.04398 11 1PY 0.00788 0.04433 0.00594 -0.07187 0.19088 12 1PZ -0.00165 -0.03437 0.01764 -0.06423 -0.00616 13 4 C 1S 0.04712 0.38671 -0.09353 -0.29603 0.27760 14 1PX 0.02078 -0.01401 0.05372 -0.17130 -0.05056 15 1PY -0.01163 -0.05886 0.02782 -0.02849 0.20611 16 1PZ 0.00198 -0.02346 0.01597 -0.07349 -0.03552 17 5 C 1S 0.01238 0.31337 -0.14622 0.12590 0.39188 18 1PX 0.00716 0.03508 0.00822 -0.14042 0.02515 19 1PY -0.00488 -0.10197 0.05331 -0.09076 0.00511 20 1PZ 0.00259 0.01689 0.00184 -0.06987 0.01302 21 6 C 1S 0.00694 0.28452 -0.16329 0.35603 0.19439 22 1PX 0.00477 0.10055 -0.04684 0.03782 0.05229 23 1PY -0.00079 -0.01980 0.01451 -0.06045 0.13278 24 1PZ 0.00206 0.05062 -0.02431 0.01933 0.02716 25 7 H 1S 0.00148 0.08377 -0.05251 0.14488 -0.06089 26 8 H 1S 0.00779 0.09562 -0.04685 0.04015 -0.16972 27 9 H 1S 0.00349 0.09745 -0.04397 0.02721 0.18066 28 10 H 1S 0.00116 0.08087 -0.05035 0.13530 0.07821 29 11 O 1S 0.40301 0.17181 0.59214 0.15158 0.03341 30 1PX 0.10519 -0.01923 0.04830 0.06496 -0.01664 31 1PY -0.21447 -0.04561 -0.17580 -0.05223 0.01446 32 1PZ 0.01644 0.01607 -0.00713 -0.04662 0.01550 33 12 S 1S 0.62414 -0.03498 0.04116 0.03674 -0.00784 34 1PX 0.15319 -0.15549 -0.28724 0.00748 0.03915 35 1PY 0.12474 0.09514 0.32014 0.08986 0.01917 36 1PZ 0.11723 -0.01002 -0.05779 -0.04711 -0.01501 37 1D 0 -0.05505 0.00336 -0.01127 -0.01133 -0.00328 38 1D+1 0.02966 -0.01632 -0.02715 0.00321 0.00485 39 1D-1 -0.01117 0.00662 0.01357 0.00005 0.00207 40 1D+2 0.00546 -0.02475 -0.07265 -0.01776 0.00298 41 1D-2 -0.07477 0.00618 -0.00818 -0.01076 -0.00622 42 13 O 1S 0.47644 -0.24388 -0.49712 -0.03439 0.04961 43 1PX -0.23623 0.07412 0.13663 0.01029 -0.00388 44 1PY 0.11704 -0.02569 -0.02513 0.01214 0.00987 45 1PZ -0.06828 0.03241 0.05103 -0.00949 -0.00915 46 14 C 1S 0.03909 0.20253 0.00439 -0.35180 0.29799 47 1PX 0.00704 -0.05693 0.03665 0.04901 -0.08989 48 1PY -0.02379 -0.08030 0.00036 0.08842 -0.01658 49 1PZ -0.00396 -0.02784 -0.00592 0.00468 -0.03657 50 15 H 1S 0.00920 0.06776 0.00097 -0.12338 0.14055 51 16 H 1S 0.03054 0.07831 0.01726 -0.15470 0.09029 52 17 C 1S 0.09266 0.17718 -0.02922 -0.29964 -0.30788 53 1PX 0.01509 -0.09351 0.01906 0.07322 0.10418 54 1PY 0.02794 0.04496 0.00936 -0.06391 0.01436 55 1PZ -0.02727 -0.03525 0.00455 0.01837 0.03987 56 18 H 1S 0.05529 0.06384 -0.00555 -0.13610 -0.09485 57 19 H 1S 0.03381 0.05445 -0.01880 -0.10075 -0.13832 6 7 8 9 10 O O O O O Eigenvalues -- -0.90571 -0.84893 -0.77591 -0.74768 -0.71677 1 1 C 1S 0.30810 0.26583 0.10556 0.14557 -0.19163 2 1PX 0.08566 -0.18384 -0.14768 -0.00136 0.05207 3 1PY -0.16064 0.08731 0.17028 -0.11664 0.12757 4 1PZ 0.04257 -0.09416 -0.07209 -0.00370 0.02520 5 2 C 1S 0.26841 -0.20906 -0.29716 -0.04884 0.12723 6 1PX -0.17800 -0.11903 -0.02563 -0.16438 0.19325 7 1PY -0.03355 -0.05234 0.20079 -0.04613 0.03846 8 1PZ -0.08742 -0.06518 -0.00812 -0.09069 0.09380 9 3 C 1S -0.15294 -0.16670 0.20034 -0.16267 0.13002 10 1PX -0.14894 0.23830 -0.02322 0.05165 -0.10679 11 1PY 0.04234 -0.03084 0.31801 0.09765 -0.10786 12 1PZ -0.06094 0.10567 0.00150 0.00064 -0.07647 13 4 C 1S 0.10523 -0.20154 0.22704 0.14014 -0.15569 14 1PX 0.14441 0.18319 0.10350 -0.08953 0.12485 15 1PY 0.13545 0.11263 -0.28261 0.08282 -0.05994 16 1PZ 0.06289 0.08337 0.06125 -0.03762 0.06830 17 5 C 1S -0.29643 -0.17197 -0.28259 0.08107 -0.10912 18 1PX 0.14324 -0.15731 0.06826 0.15557 -0.19414 19 1PY 0.05008 -0.02315 -0.18795 0.05886 -0.06541 20 1PZ 0.07047 -0.08483 0.03764 0.08290 -0.10084 21 6 C 1S -0.25347 0.30962 0.09801 -0.16794 0.18860 22 1PX -0.03502 -0.12675 -0.06210 0.05796 -0.07494 23 1PY -0.20857 -0.13704 -0.22854 -0.06920 0.10485 24 1PZ -0.01924 -0.06661 -0.03095 0.02957 -0.03902 25 7 H 1S 0.15548 0.17759 0.05643 0.11278 -0.16622 26 8 H 1S 0.11192 -0.08049 -0.25494 -0.02162 0.06548 27 9 H 1S -0.12274 -0.06707 -0.24896 0.04948 -0.06183 28 10 H 1S -0.12194 0.19835 0.04974 -0.12442 0.15267 29 11 O 1S 0.05054 -0.04628 -0.03648 -0.41119 -0.30380 30 1PX -0.03121 -0.04680 0.00918 0.08616 0.05607 31 1PY 0.03600 0.02007 -0.03577 -0.24647 -0.16233 32 1PZ 0.03218 0.06667 -0.02036 -0.03949 0.01664 33 12 S 1S -0.03713 0.01425 0.00771 0.41364 0.31730 34 1PX 0.04404 -0.04531 0.00505 -0.07484 -0.00707 35 1PY 0.01870 -0.04694 0.01641 -0.03756 -0.00534 36 1PZ -0.01795 0.06685 -0.02192 0.00028 -0.04352 37 1D 0 -0.00344 0.01120 -0.00361 0.00862 -0.00014 38 1D+1 0.00513 -0.00718 0.00104 -0.00661 -0.00163 39 1D-1 0.00401 0.00232 0.00042 -0.00336 0.00608 40 1D+2 0.00529 0.00477 0.00185 -0.00834 0.00241 41 1D-2 -0.00602 0.00888 -0.00421 0.00765 0.00220 42 13 O 1S 0.06769 -0.04555 0.01006 -0.41189 -0.29672 43 1PX 0.00663 -0.01565 0.00530 -0.19154 -0.15663 44 1PY 0.00848 -0.01255 0.00731 0.05149 0.06853 45 1PZ -0.00959 0.02531 -0.01154 -0.04624 -0.07755 46 14 C 1S 0.37820 0.26305 -0.15393 -0.11669 0.20949 47 1PX -0.01656 0.09875 -0.03084 -0.14323 0.11418 48 1PY 0.00054 0.04049 -0.18315 -0.06434 0.09305 49 1PZ -0.00078 0.05374 0.00334 -0.01977 0.09779 50 15 H 1S 0.17364 0.12870 -0.17565 -0.08361 0.13058 51 16 H 1S 0.16102 0.18875 -0.07480 -0.11684 0.17095 52 17 C 1S -0.32728 0.32709 -0.16770 0.10092 -0.24088 53 1PX 0.03943 0.09174 -0.07847 0.16449 -0.11428 54 1PY 0.00044 0.01059 0.15466 0.00915 0.03070 55 1PZ 0.01142 0.05286 -0.03179 0.01542 -0.11705 56 18 H 1S -0.12882 0.21031 -0.07594 0.10794 -0.17711 57 19 H 1S -0.14470 0.15784 -0.17707 0.06744 -0.15037 11 12 13 14 15 O O O O O Eigenvalues -- -0.63688 -0.61355 -0.59378 -0.56141 -0.54489 1 1 C 1S -0.03274 -0.03113 -0.18268 -0.00432 -0.02848 2 1PX 0.27510 0.12703 0.10987 0.00950 -0.16982 3 1PY 0.18990 -0.27656 0.12773 -0.00329 -0.10035 4 1PZ 0.14153 0.06507 0.05639 0.09736 -0.02923 5 2 C 1S -0.00748 0.07972 0.17719 0.00431 0.00153 6 1PX -0.12531 -0.20471 0.06607 -0.09691 0.06639 7 1PY 0.25005 -0.18308 -0.20865 -0.02389 -0.07539 8 1PZ -0.05740 -0.09872 0.03374 0.08275 0.11082 9 3 C 1S -0.10299 -0.02734 -0.21069 -0.00374 0.03530 10 1PX -0.15033 0.07579 -0.14927 -0.06077 -0.17325 11 1PY 0.07301 0.27016 0.03597 0.01848 0.08677 12 1PZ -0.06409 0.05656 -0.06079 0.23585 0.05422 13 4 C 1S -0.09589 -0.01552 0.21246 0.01728 0.06755 14 1PX -0.11844 0.18835 0.11583 -0.07699 -0.14101 15 1PY -0.14146 -0.20243 0.13188 0.00411 -0.14890 16 1PZ -0.05571 0.10841 0.04893 0.23944 0.02292 17 5 C 1S -0.00209 0.07564 -0.17456 -0.00563 0.01413 18 1PX -0.00472 -0.25136 0.03370 -0.08433 0.05796 19 1PY -0.27971 0.06204 -0.22367 -0.04694 0.00880 20 1PZ -0.00069 -0.12399 0.01627 0.08643 0.08648 21 6 C 1S -0.04180 -0.02305 0.19246 0.01166 -0.01738 22 1PX 0.32490 0.00214 -0.13989 0.00290 -0.14108 23 1PY -0.04220 0.31659 0.03660 0.02897 0.02738 24 1PZ 0.16625 0.00448 -0.07117 0.09384 -0.02242 25 7 H 1S -0.25365 0.03097 -0.21554 -0.02961 0.12468 26 8 H 1S -0.17872 0.11333 0.24420 0.01035 0.07243 27 9 H 1S -0.17841 0.10810 -0.25040 -0.03114 0.00038 28 10 H 1S -0.25651 0.03841 0.20751 -0.01923 0.09077 29 11 O 1S 0.01709 -0.02843 0.01995 -0.12503 0.22084 30 1PX -0.02632 -0.04989 -0.03862 0.42060 0.07988 31 1PY 0.04997 -0.03377 -0.02339 -0.08974 0.46958 32 1PZ 0.11509 0.14718 -0.01692 -0.27890 0.06544 33 12 S 1S -0.00366 -0.03348 -0.02013 -0.07739 -0.01245 34 1PX -0.01564 -0.05008 -0.02917 0.20625 0.31358 35 1PY -0.03576 0.00336 -0.01841 0.30791 -0.12345 36 1PZ 0.10660 0.12513 0.02472 -0.27357 0.02597 37 1D 0 0.01297 0.00983 0.00223 -0.01953 0.00908 38 1D+1 -0.00110 -0.00386 0.00300 -0.01028 0.02041 39 1D-1 0.00620 0.01344 -0.00595 -0.00228 -0.00227 40 1D+2 0.00129 0.00340 -0.00630 -0.03313 0.04804 41 1D-2 0.00734 -0.00049 -0.00742 0.03786 0.02847 42 13 O 1S -0.03597 0.03203 0.02081 0.06336 -0.31520 43 1PX -0.04655 0.01056 0.00243 0.27810 -0.38437 44 1PY -0.00608 -0.00696 -0.03698 0.20132 0.17808 45 1PZ 0.05940 0.09068 0.04097 -0.17379 -0.18869 46 14 C 1S 0.05903 -0.05714 -0.02333 0.05247 -0.03561 47 1PX 0.23428 0.18038 -0.20854 -0.08220 0.13057 48 1PY 0.11902 -0.26769 -0.27727 0.01649 0.03468 49 1PZ 0.09844 0.13163 -0.07996 0.24766 0.06129 50 15 H 1S 0.06888 -0.22917 -0.17242 -0.00516 -0.01015 51 16 H 1S 0.18784 0.15700 -0.12326 0.08721 0.08538 52 17 C 1S 0.07084 -0.06154 0.02573 0.06338 -0.01172 53 1PX 0.25886 0.06929 0.28172 -0.06730 0.09083 54 1PY -0.00756 0.30601 -0.17530 0.00301 -0.04049 55 1PZ 0.12395 0.06832 0.11822 0.26292 0.15597 56 18 H 1S 0.18724 0.13682 0.10469 0.11362 0.08624 57 19 H 1S 0.07756 -0.20239 0.17714 0.01971 0.04170 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53154 -0.51862 -0.51314 -0.49682 1 1 C 1S -0.02324 0.02698 0.03758 -0.05883 0.00800 2 1PX -0.20240 0.22873 0.12227 0.10154 -0.11275 3 1PY 0.01548 0.07481 0.17698 -0.02858 0.30332 4 1PZ -0.07553 0.13373 0.05214 0.03691 0.10488 5 2 C 1S 0.02214 0.06660 0.00125 0.05272 0.06197 6 1PX 0.19053 -0.11532 -0.05708 -0.08149 0.08336 7 1PY -0.00693 0.43537 -0.00587 -0.11336 -0.10030 8 1PZ 0.12480 -0.02591 -0.03847 -0.04605 0.20991 9 3 C 1S 0.02184 0.05036 -0.03268 0.02937 -0.03622 10 1PX -0.19909 -0.19932 0.21613 0.09582 -0.00935 11 1PY -0.03191 -0.01139 -0.16549 0.11232 -0.15902 12 1PZ -0.06499 -0.05135 0.09519 0.05426 0.16788 13 4 C 1S 0.02482 -0.03893 -0.03187 -0.00671 -0.05852 14 1PX -0.20630 0.13910 0.14142 -0.08177 -0.13445 15 1PY -0.06114 0.03771 0.26102 -0.05195 0.17096 16 1PZ -0.04440 0.09128 0.04430 -0.11540 0.11239 17 5 C 1S 0.02194 -0.06572 -0.00336 -0.07175 0.04172 18 1PX 0.15967 -0.06006 -0.04429 0.07661 0.06108 19 1PY 0.09097 0.44759 -0.00641 -0.10640 0.13176 20 1PZ 0.11854 -0.02140 -0.03975 -0.00673 0.19104 21 6 C 1S -0.02292 -0.03168 0.03748 0.05230 0.02148 22 1PX -0.17110 -0.28845 0.16317 -0.09464 -0.01666 23 1PY -0.10736 -0.03480 -0.10627 0.05677 -0.30629 24 1PZ -0.05842 -0.13627 0.06918 -0.07948 0.14944 25 7 H 1S 0.10193 -0.16882 -0.14372 -0.08168 -0.11740 26 8 H 1S 0.05546 -0.28773 -0.01022 0.08341 0.13063 27 9 H 1S 0.04886 0.29747 -0.00165 -0.11611 0.09898 28 10 H 1S 0.09376 0.19802 -0.12672 0.12684 -0.08604 29 11 O 1S -0.16530 0.02519 0.01466 -0.00373 0.05781 30 1PX 0.19785 0.01097 0.20879 0.02399 -0.17680 31 1PY -0.20340 0.03696 0.17336 0.03481 -0.02637 32 1PZ 0.33136 -0.03104 0.28051 -0.05425 -0.05901 33 12 S 1S -0.08450 -0.01274 -0.09967 -0.00933 0.04076 34 1PX -0.06278 0.02729 0.21439 0.00931 -0.10222 35 1PY 0.22113 -0.00740 0.14119 0.03313 -0.15847 36 1PZ 0.34444 0.01205 0.26347 0.04880 -0.04018 37 1D 0 0.02511 0.00338 0.01993 0.01324 -0.00745 38 1D+1 0.00732 0.00589 0.02286 0.00836 -0.00146 39 1D-1 0.03558 -0.00644 0.02984 -0.00829 -0.01527 40 1D+2 -0.04139 0.00035 0.02529 0.00634 -0.00601 41 1D-2 0.03906 0.00123 0.06340 0.01583 -0.05739 42 13 O 1S 0.09009 -0.02427 -0.14042 -0.00534 0.01106 43 1PX 0.13520 -0.03738 -0.13310 -0.00422 -0.10322 44 1PY 0.13517 0.01131 0.36546 0.06486 -0.26222 45 1PZ 0.40577 0.00874 0.15480 0.07289 -0.04558 46 14 C 1S -0.02888 -0.02074 -0.01283 -0.02967 -0.03302 47 1PX 0.12058 -0.11895 -0.15997 -0.17490 0.02626 48 1PY 0.07121 -0.04022 -0.19313 0.42924 -0.11918 49 1PZ 0.10483 -0.05705 -0.09977 -0.26538 0.13856 50 15 H 1S 0.00438 -0.01015 -0.11646 0.35524 -0.13454 51 16 H 1S 0.10981 -0.09518 -0.11406 -0.27051 0.09144 52 17 C 1S -0.04929 0.01754 0.00549 0.03640 -0.03574 53 1PX 0.14346 0.15038 -0.23120 0.02177 -0.04179 54 1PY 0.00314 0.00562 0.08280 0.42865 0.35498 55 1PZ 0.06569 0.12156 -0.08398 0.12048 0.14590 56 18 H 1S 0.08123 0.12160 -0.09400 0.22147 0.17234 57 19 H 1S -0.00261 0.02401 -0.09974 -0.26703 -0.26888 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45783 -0.44366 -0.43623 -0.42760 1 1 C 1S 0.00769 0.02966 0.00486 0.01693 -0.00619 2 1PX -0.10789 -0.27342 0.09001 -0.02554 0.01665 3 1PY -0.15865 -0.04016 0.02195 0.30218 -0.04322 4 1PZ 0.29514 -0.12313 -0.25721 0.06162 0.02582 5 2 C 1S -0.04250 0.00913 0.00405 -0.02363 0.00197 6 1PX -0.21457 0.27124 0.14783 -0.06134 -0.02132 7 1PY 0.06229 0.09381 -0.01155 -0.31833 0.04171 8 1PZ 0.22221 0.18784 -0.20589 0.01912 -0.00892 9 3 C 1S 0.03787 0.05388 0.01222 0.00549 -0.01498 10 1PX -0.07116 -0.27058 0.02498 0.03310 0.02916 11 1PY 0.00975 -0.07313 0.01619 0.36168 -0.06459 12 1PZ 0.21224 -0.05702 -0.09270 0.02024 -0.01201 13 4 C 1S 0.01848 -0.06403 0.00565 0.01658 -0.00820 14 1PX -0.05929 0.29428 0.00129 0.14419 -0.08576 15 1PY 0.00149 0.02067 0.00600 -0.33075 0.04490 16 1PZ 0.28383 0.05590 0.14462 0.07583 -0.03818 17 5 C 1S -0.03158 -0.00257 -0.00447 -0.01521 0.01766 18 1PX -0.24001 -0.26189 -0.01342 -0.13277 0.06597 19 1PY -0.11448 -0.01809 0.01559 0.26986 -0.04026 20 1PZ 0.21792 -0.21431 -0.10043 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633290 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089100 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852236 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852398 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543536 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821382 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823281 Mulliken charges: 1 1 C -0.055067 2 C -0.259826 3 C 0.204576 4 C -0.142572 5 C -0.069760 6 C -0.221146 7 H 0.141276 8 H 0.160594 9 H 0.143325 10 H 0.154493 11 O -0.638893 12 S 1.198223 13 O -0.633290 14 C -0.089100 15 H 0.147764 16 H 0.147602 17 C -0.543536 18 H 0.178618 19 H 0.176719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086210 2 C -0.099232 3 C 0.204576 4 C -0.142572 5 C 0.073565 6 C -0.066653 11 O -0.638893 12 S 1.198223 13 O -0.633290 14 C 0.206265 17 C -0.188199 APT charges: 1 1 C -0.055067 2 C -0.259826 3 C 0.204576 4 C -0.142572 5 C -0.069760 6 C -0.221146 7 H 0.141276 8 H 0.160594 9 H 0.143325 10 H 0.154493 11 O -0.638893 12 S 1.198223 13 O -0.633290 14 C -0.089100 15 H 0.147764 16 H 0.147602 17 C -0.543536 18 H 0.178618 19 H 0.176719 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086210 2 C -0.099232 3 C 0.204576 4 C -0.142572 5 C 0.073565 6 C -0.066653 11 O -0.638893 12 S 1.198223 13 O -0.633290 14 C 0.206265 17 C -0.188199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8233 Y= 0.5578 Z= -0.3783 Tot= 2.9026 N-N= 3.373228441992D+02 E-N=-6.031617953434D+02 KE=-3.430492178244D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168726 -0.903679 2 O -1.101695 -1.079921 3 O -1.080538 -0.892998 4 O -1.018478 -1.014037 5 O -0.992458 -1.003338 6 O -0.905710 -0.908861 7 O -0.848934 -0.859795 8 O -0.775914 -0.777241 9 O -0.747682 -0.660573 10 O -0.716768 -0.679260 11 O -0.636879 -0.621371 12 O -0.613554 -0.579014 13 O -0.593777 -0.609625 14 O -0.561415 -0.453778 15 O -0.544893 -0.421086 16 O -0.540170 -0.425505 17 O -0.531535 -0.525535 18 O -0.518623 -0.427063 19 O -0.513139 -0.530827 20 O -0.496820 -0.469454 21 O -0.481657 -0.445747 22 O -0.457825 -0.442660 23 O -0.443657 -0.332508 24 O -0.436229 -0.436659 25 O -0.427599 -0.277498 26 O -0.401435 -0.383977 27 O -0.380396 -0.366191 28 O -0.343865 -0.288806 29 O -0.312840 -0.335454 30 V -0.038847 -0.289012 31 V -0.013090 -0.178122 32 V 0.022828 -0.163900 33 V 0.030632 -0.238725 34 V 0.040743 -0.195489 35 V 0.088654 -0.205996 36 V 0.100929 -0.068760 37 V 0.138624 -0.214489 38 V 0.140094 -0.210257 39 V 0.156046 -0.225796 40 V 0.165472 -0.197082 41 V 0.179568 -0.216202 42 V 0.185487 -0.207827 43 V 0.189848 -0.214359 44 V 0.203132 -0.217400 45 V 0.205674 -0.239002 46 V 0.209827 -0.244585 47 V 0.210861 -0.255884 48 V 0.212341 -0.238438 49 V 0.219677 -0.221960 50 V 0.221213 -0.212597 51 V 0.222671 -0.224501 52 V 0.234434 -0.256046 53 V 0.279244 -0.063831 54 V 0.288641 -0.119641 55 V 0.294541 -0.095716 56 V 0.299881 -0.102755 57 V 0.331088 -0.035814 Total kinetic energy from orbitals=-3.430492178244D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.278 -14.934 106.596 18.793 -1.837 37.927 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 -0.000015839 0.000015440 -0.000007478 2 6 0.000020935 0.000007586 0.000020881 3 6 -0.000096772 0.000033153 -0.000039992 4 6 -0.000028478 -0.000035866 -0.000011411 5 6 0.000013995 0.000004406 0.000010263 6 6 -0.000003977 -0.000018755 -0.000001510 7 1 0.000000520 0.000000187 -0.000000691 8 1 -0.000000076 -0.000000583 -0.000000784 9 1 -0.000000003 0.000000385 -0.000000203 10 1 -0.000000182 0.000000089 -0.000000432 11 8 -0.000032212 0.000043913 0.000016972 12 16 0.000013004 -0.000010252 -0.000041762 13 8 0.000020342 -0.000008420 0.000011515 14 6 0.000040661 0.000014471 -0.000009832 15 1 0.000000408 0.000001224 -0.000000813 16 1 -0.000000710 0.000002072 0.000004976 17 6 0.000077911 -0.000029753 0.000001868 18 1 -0.000002227 0.000004860 0.000027652 19 1 -0.000007299 -0.000024156 0.000020779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096772 RMS 0.000024120 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 0.2693 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 -2.765588 -1.140110 -0.433363 2 6 0 -1.613612 -1.555179 0.141806 3 6 0 -0.631766 -0.606341 0.667748 4 6 0 -0.934317 0.819925 0.535211 5 6 0 -2.181039 1.198690 -0.125869 6 6 0 -3.058519 0.272747 -0.575573 7 1 0 -3.505041 -1.848697 -0.806800 8 1 0 -1.384038 -2.614224 0.253117 9 1 0 -2.378619 2.266188 -0.230944 10 1 0 -3.995512 0.551979 -1.052296 11 8 0 1.424061 1.184528 -0.548713 12 16 0 1.942282 -0.165768 -0.591402 13 8 0 3.208363 -0.652918 -0.150282 14 6 0 -0.021260 1.772731 0.884315 15 1 0 -0.135191 2.813900 0.607185 16 1 0 0.820873 1.596593 1.543484 17 6 0 0.573858 -1.046618 1.138086 18 1 0 1.201939 -0.463826 1.803759 19 1 0 0.835313 -2.096782 1.157251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352831 0.000000 3 C 2.459787 1.463191 0.000000 4 C 2.851916 2.501465 1.464015 0.000000 5 C 2.430275 2.824432 2.507631 1.461097 0.000000 6 C 1.449897 2.437972 2.864921 2.458756 1.352618 7 H 1.090111 2.136238 3.460267 3.940959 3.391639 8 H 2.133764 1.089345 2.183902 3.474940 3.913714 9 H 3.434179 3.914974 3.480024 2.182814 1.090702 10 H 2.181504 3.396975 3.951588 3.458741 2.137479 11 O 4.792745 4.148526 2.985534 2.621026 3.629840 12 S 4.810235 3.887472 2.899187 3.242788 4.368093 13 O 6.000465 4.914349 3.926567 4.449828 5.698658 14 C 4.213343 3.763229 2.465686 1.365059 2.452477 15 H 4.861680 4.635855 3.456632 2.149353 2.707724 16 H 4.925461 4.221976 2.780286 2.168068 3.457823 17 C 3.691895 2.456874 1.366964 2.474274 3.772061 18 H 4.604709 3.446805 2.161783 2.796573 4.234615 19 H 4.051143 2.705862 2.147870 3.467810 4.648108 6 7 8 9 10 6 C 0.000000 7 H 2.180224 0.000000 8 H 3.438782 2.491608 0.000000 9 H 2.134207 4.304965 5.004192 0.000000 10 H 1.087746 2.462534 4.306825 2.495491 0.000000 11 O 4.574450 5.793368 4.791542 3.966275 5.479551 12 S 5.020016 5.705434 4.215751 4.971370 5.998748 13 O 6.349137 6.850598 5.009950 6.304130 7.359431 14 C 3.688654 5.302014 4.636912 2.654137 4.586435 15 H 4.049966 5.924108 5.581175 2.456709 4.772028 16 H 4.614396 6.008943 4.925207 3.719368 5.570176 17 C 4.227471 4.589480 2.659683 4.643925 5.313419 18 H 4.935106 5.557747 3.703509 4.940990 6.016844 19 H 4.876400 4.770504 2.451677 5.593921 5.935899 11 12 13 14 15 11 O 0.000000 12 S 1.446953 0.000000 13 O 2.592044 1.426486 0.000000 14 C 2.118609 3.129060 4.169488 0.000000 15 H 2.534210 3.825039 4.875647 1.083427 0.000000 16 H 2.216059 2.986839 3.691781 1.083843 1.809019 17 C 2.923379 2.374786 2.958971 2.892628 3.960834 18 H 2.881065 2.524627 2.807093 2.709941 3.736736 19 H 3.744854 2.830545 3.070139 3.972574 5.035797 16 17 18 19 16 H 0.000000 17 C 2.685503 0.000000 18 H 2.111464 1.085013 0.000000 19 H 3.713543 1.082391 1.794139 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): 1.9975603 0.6882746 0.5905657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9697711552 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: "chk.chk" B after Tr= -0.090144 0.002164 0.034671 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.386864499802E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9999 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.72D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.01D-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 -0.000093571 0.000024197 -0.000131447 2 6 0.000076794 -0.000046221 0.000004244 3 6 -0.000483906 0.000105848 0.000095749 4 6 -0.000513627 -0.000106709 0.000198398 5 6 -0.000111602 0.000086262 0.000069906 6 6 -0.000094228 -0.000148449 -0.000127228 7 1 0.000002110 -0.000001087 -0.000016304 8 1 -0.000000625 -0.000007856 -0.000017345 9 1 -0.000022673 0.000002734 -0.000011975 10 1 0.000001021 -0.000012048 -0.000025333 11 8 0.001231671 0.000208900 -0.001494105 12 16 0.001753949 0.000008808 -0.001610660 13 8 0.000181112 -0.000428325 -0.000103754 14 6 -0.000883820 0.000642479 0.001399885 15 1 -0.000207169 0.000051297 0.000265991 16 1 -0.000165255 0.000091937 -0.000067582 17 6 -0.000491783 -0.000357353 0.001386335 18 1 -0.000083086 -0.000056918 0.000007817 19 1 -0.000095311 -0.000057497 0.000177407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753949 RMS 0.000530213 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 = 0.000003261 at pt 18 Maximum DWI gradient std dev = 0.070379221 at pt 20 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 0.26913 # 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 -2.765474 -1.141196 -0.434463 2 6 0 -1.614502 -1.555892 0.140778 3 6 0 -0.632610 -0.607151 0.670833 4 6 0 -0.936568 0.822463 0.538657 5 6 0 -2.184097 1.198962 -0.125937 6 6 0 -3.059156 0.272797 -0.576810 7 1 0 -3.504831 -1.849201 -0.809042 8 1 0 -1.384096 -2.614906 0.251342 9 1 0 -2.381814 2.266421 -0.231613 10 1 0 -3.995651 0.550543 -1.055535 11 8 0 1.435875 1.183068 -0.561218 12 16 0 1.949182 -0.164148 -0.598106 13 8 0 3.209828 -0.656638 -0.151292 14 6 0 -0.036372 1.777802 0.899462 15 1 0 -0.157567 2.821115 0.634702 16 1 0 0.819713 1.599646 1.538983 17 6 0 0.563537 -1.049962 1.153035 18 1 0 1.201424 -0.461487 1.803521 19 1 0 0.825821 -2.099720 1.174348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351891 0.000000 3 C 2.460893 1.464643 0.000000 4 C 2.854438 2.504890 1.467535 0.000000 5 C 2.430952 2.825738 2.510778 1.462794 0.000000 6 C 1.451168 2.438455 2.866889 2.460037 1.351590 7 H 1.090059 2.135774 3.461557 3.943356 3.391500 8 H 2.133156 1.089414 2.184442 3.478267 3.915091 9 H 3.435142 3.916314 3.483036 2.183361 1.090746 10 H 2.181982 3.396777 3.953561 3.460256 2.136896 11 O 4.803083 4.159267 3.000245 2.639744 3.646084 12 S 4.817612 3.896505 2.910689 3.254717 4.377787 13 O 6.001601 4.916109 3.929716 4.456049 5.704238 14 C 4.212826 3.765582 2.468961 1.361325 2.449331 15 H 4.862531 4.639484 3.461211 2.147249 2.704955 16 H 4.925472 4.223482 2.780805 2.165454 3.457656 17 C 3.689280 2.454483 1.363586 2.476641 3.773980 18 H 4.605090 3.448460 2.160527 2.796322 4.235759 19 H 4.050239 2.705401 2.146697 3.471206 4.650984 6 7 8 9 10 6 C 0.000000 7 H 2.180696 0.000000 8 H 3.439549 2.491633 0.000000 9 H 2.133656 4.304990 5.005601 0.000000 10 H 1.087815 2.461795 4.306764 2.495507 0.000000 11 O 4.586300 5.802297 4.799698 3.982091 5.490529 12 S 5.027408 5.712282 4.223568 4.979911 6.005086 13 O 6.351778 6.851386 5.010096 6.310086 7.361648 14 C 3.685328 5.301353 4.640291 2.649373 4.583019 15 H 4.047334 5.924562 5.585846 2.450604 4.768992 16 H 4.613322 6.009114 4.927194 3.718787 5.569548 17 C 4.226815 4.586954 2.656196 4.646583 5.312776 18 H 4.935352 5.558783 3.705589 4.941947 6.017307 19 H 4.877340 4.769816 2.449712 5.597216 5.936569 11 12 13 14 15 11 O 0.000000 12 S 1.442163 0.000000 13 O 2.588332 1.425278 0.000000 14 C 2.157501 3.155361 4.191467 0.000000 15 H 2.579241 3.856164 4.904274 1.083185 0.000000 16 H 2.228012 2.992293 3.696010 1.083332 1.806873 17 C 2.947212 2.402327 2.976378 2.901799 3.971637 18 H 2.889900 2.532858 2.809460 2.713646 3.740117 19 H 3.763117 2.854816 3.085984 3.981722 5.047067 16 17 18 19 16 H 0.000000 17 C 2.689796 0.000000 18 H 2.112806 1.084590 0.000000 19 H 3.717297 1.082238 1.794643 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): 1.9830505 0.6853561 0.5890047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5849429993 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: "chk.chk" B after Tr= -0.000386 0.000087 0.000344 Rot= 1.000000 -0.000048 0.000037 -0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422452689423E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.38D-09 Max=3.48D-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 -0.000043780 -0.000073880 -0.000186537 2 6 -0.000025266 -0.000081031 -0.000083799 3 6 -0.000350377 0.000021404 0.000341223 4 6 -0.000529301 0.000120380 0.000420797 5 6 -0.000331795 0.000066537 0.000060821 6 6 -0.000118676 -0.000097943 -0.000187918 7 1 0.000004119 -0.000004970 -0.000028105 8 1 0.000000228 -0.000007881 -0.000022727 9 1 -0.000038353 0.000001856 -0.000009281 10 1 0.000000994 -0.000018279 -0.000038755 11 8 0.002046480 -0.000009618 -0.002289975 12 16 0.002642325 0.000343468 -0.002443421 13 8 0.000257410 -0.000709509 -0.000191022 14 6 -0.001744435 0.000798521 0.002073325 15 1 -0.000283758 0.000047710 0.000367015 16 1 -0.000128175 0.000086321 -0.000062328 17 6 -0.001167570 -0.000416803 0.002056899 18 1 -0.000064726 -0.000028002 -0.000000445 19 1 -0.000125344 -0.000038283 0.000224235 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642325 RMS 0.000817818 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 = 0.000002065 at pt 18 Maximum DWI gradient std dev = 0.039454083 at pt 25 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.53829 # 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 -2.765363 -1.142253 -0.435760 2 6 0 -1.615323 -1.556481 0.139811 3 6 0 -0.633802 -0.607688 0.673988 4 6 0 -0.939246 0.824785 0.542271 5 6 0 -2.187325 1.199156 -0.125720 6 6 0 -3.059897 0.272663 -0.578148 7 1 0 -3.504359 -1.849843 -0.811696 8 1 0 -1.383959 -2.615439 0.249487 9 1 0 -2.385313 2.266542 -0.231989 10 1 0 -3.995745 0.549017 -1.059075 11 8 0 1.447551 1.182048 -0.573764 12 16 0 1.956335 -0.162641 -0.604896 13 8 0 3.211392 -0.660802 -0.152349 14 6 0 -0.051077 1.782625 0.914448 15 1 0 -0.180531 2.828000 0.662950 16 1 0 0.817479 1.603125 1.535849 17 6 0 0.553400 -1.052724 1.167924 18 1 0 1.200050 -0.459227 1.804377 19 1 0 0.815944 -2.102188 1.192055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351096 0.000000 3 C 2.461881 1.465926 0.000000 4 C 2.856657 2.507884 1.470587 0.000000 5 C 2.431553 2.826876 2.513494 1.464263 0.000000 6 C 1.452244 2.438858 2.868589 2.461165 1.350726 7 H 1.090011 2.135388 3.462702 3.945461 3.391391 8 H 2.132632 1.089472 2.184949 3.481183 3.916288 9 H 3.435963 3.917477 3.485655 2.183862 1.090782 10 H 2.182374 3.396596 3.955268 3.461581 2.136403 11 O 4.813529 4.170123 3.015306 2.658942 3.662425 12 S 4.825213 3.905652 2.922742 3.267322 4.387941 13 O 6.002809 4.917802 3.933340 4.462876 5.710193 14 C 4.212520 3.767833 2.472041 1.358241 2.446619 15 H 4.863274 4.642842 3.465477 2.145480 2.702288 16 H 4.925556 4.224993 2.781495 2.163121 3.457289 17 C 3.687005 2.452376 1.360690 2.478805 3.775719 18 H 4.605349 3.449793 2.159359 2.796102 4.236722 19 H 4.049323 2.704824 2.145620 3.474202 4.653496 6 7 8 9 10 6 C 0.000000 7 H 2.181083 0.000000 8 H 3.440187 2.491654 0.000000 9 H 2.133176 4.304991 5.006822 0.000000 10 H 1.087876 2.461135 4.306686 2.495487 0.000000 11 O 4.598269 5.811229 4.807921 3.997972 5.501430 12 S 5.035155 5.719142 4.231283 4.988978 6.011655 13 O 6.354661 6.851997 5.009923 6.316549 7.364010 14 C 3.682503 5.300901 4.643460 2.645213 4.580065 15 H 4.044852 5.924916 5.590190 2.444835 4.766026 16 H 4.612283 6.009345 4.929233 3.717963 5.568833 17 C 4.226267 4.584724 2.653105 4.649012 5.312233 18 H 4.935508 5.559596 3.707295 4.942816 6.017658 19 H 4.878081 4.769036 2.447741 5.600156 5.937072 11 12 13 14 15 11 O 0.000000 12 S 1.438061 0.000000 13 O 2.585502 1.424124 0.000000 14 C 2.195758 3.181536 4.213323 0.000000 15 H 2.624742 3.888131 4.933720 1.082967 0.000000 16 H 2.241598 2.999619 3.702188 1.082935 1.805074 17 C 2.971058 2.429684 2.993601 2.910128 3.981667 18 H 2.900102 2.542543 2.813343 2.717203 3.743624 19 H 3.781963 2.879473 3.102125 3.990058 5.057635 16 17 18 19 16 H 0.000000 17 C 2.694186 0.000000 18 H 2.114655 1.084190 0.000000 19 H 3.721228 1.082075 1.794936 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): 1.9686289 0.6823547 0.5874062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1951279847 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: "chk.chk" B after Tr= -0.000414 0.000091 0.000380 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470040686656E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 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=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.42D-08 Max=8.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032087 -0.000111987 -0.000253557 2 6 -0.000060287 -0.000075961 -0.000105391 3 6 -0.000397900 0.000032701 0.000456759 4 6 -0.000626173 0.000189762 0.000554519 5 6 -0.000469648 0.000048078 0.000108630 6 6 -0.000154003 -0.000113070 -0.000238558 7 1 0.000008957 -0.000008783 -0.000040596 8 1 0.000002779 -0.000006280 -0.000026967 9 1 -0.000051140 0.000000191 -0.000003964 10 1 0.000001301 -0.000022691 -0.000050432 11 8 0.002430028 0.000010615 -0.002713495 12 16 0.003258505 0.000469576 -0.002990782 13 8 0.000339702 -0.000959795 -0.000236393 14 6 -0.002111739 0.000855304 0.002416101 15 1 -0.000328790 0.000044457 0.000426803 16 1 -0.000128683 0.000088600 -0.000042226 17 6 -0.001456375 -0.000393110 0.002444195 18 1 -0.000072376 -0.000012687 0.000022511 19 1 -0.000152072 -0.000034919 0.000272842 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258505 RMS 0.000985718 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 = 0.000001383 at pt 14 Maximum DWI gradient std dev = 0.021813468 at pt 25 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.80748 # 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 -2.765260 -1.143291 -0.437328 2 6 0 -1.616113 -1.556924 0.138945 3 6 0 -0.635426 -0.607934 0.677267 4 6 0 -0.942413 0.826883 0.546068 5 6 0 -2.190805 1.199248 -0.125144 6 6 0 -3.060783 0.272323 -0.579606 7 1 0 -3.503552 -1.850659 -0.814927 8 1 0 -1.383649 -2.615795 0.247602 9 1 0 -2.389254 2.266529 -0.231894 10 1 0 -3.995833 0.547387 -1.062942 11 8 0 1.459024 1.181512 -0.586226 12 16 0 1.963838 -0.161177 -0.611877 13 8 0 3.213078 -0.665509 -0.153454 14 6 0 -0.065239 1.787067 0.929153 15 1 0 -0.203529 2.834337 0.691401 16 1 0 0.814107 1.606771 1.534314 17 6 0 0.543412 -1.054839 1.182870 18 1 0 1.197605 -0.456858 1.806605 19 1 0 0.805558 -2.104152 1.210795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350452 0.000000 3 C 2.462747 1.467010 0.000000 4 C 2.858571 2.510409 1.473144 0.000000 5 C 2.432067 2.827808 2.515745 1.465491 0.000000 6 C 1.453114 2.439165 2.870006 2.462148 1.350033 7 H 1.089965 2.135083 3.463691 3.947274 3.391318 8 H 2.132193 1.089520 2.185395 3.483648 3.917269 9 H 3.436635 3.918426 3.487840 2.184297 1.090810 10 H 2.182681 3.396428 3.956694 3.462716 2.136004 11 O 4.824051 4.181074 3.030720 2.678574 3.678881 12 S 4.833155 3.915085 2.935585 3.280761 4.398718 13 O 6.004114 4.919472 3.937562 4.470422 5.716649 14 C 4.212409 3.769869 2.474792 1.355781 2.444403 15 H 4.863951 4.645834 3.469289 2.144048 2.699912 16 H 4.925656 4.226344 2.782193 2.161069 3.456786 17 C 3.685130 2.450596 1.358315 2.480740 3.777268 18 H 4.605511 3.450832 2.158294 2.795822 4.237412 19 H 4.048495 2.704221 2.144704 3.476813 4.655682 6 7 8 9 10 6 C 0.000000 7 H 2.181392 0.000000 8 H 3.440679 2.491664 0.000000 9 H 2.132772 4.304977 5.007819 0.000000 10 H 1.087931 2.460584 4.306594 2.495433 0.000000 11 O 4.610350 5.820097 4.816182 4.013983 5.512245 12 S 5.043389 5.726075 4.239047 4.998755 6.018571 13 O 6.357866 6.852390 5.009427 6.323695 7.366592 14 C 3.680230 5.300648 4.646280 2.641772 4.577643 15 H 4.042682 5.925231 5.594066 2.439728 4.763342 16 H 4.611310 6.009570 4.931108 3.717027 5.568084 17 C 4.225861 4.582842 2.650448 4.651191 5.311831 18 H 4.935542 5.560215 3.708688 4.943468 6.017857 19 H 4.878705 4.768253 2.445843 5.602770 5.937499 11 12 13 14 15 11 O 0.000000 12 S 1.434681 0.000000 13 O 2.583696 1.423061 0.000000 14 C 2.233036 3.207426 4.234918 0.000000 15 H 2.669877 3.920346 4.963457 1.082785 0.000000 16 H 2.256868 3.008929 3.710374 1.082579 1.803609 17 C 2.994882 2.457104 3.010723 2.917406 3.990633 18 H 2.911742 2.554134 2.819131 2.720276 3.746842 19 H 3.801565 2.904978 3.118817 3.997399 5.067218 16 17 18 19 16 H 0.000000 17 C 2.698324 0.000000 18 H 2.116549 1.083787 0.000000 19 H 3.725008 1.081923 1.795067 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): 1.9543153 0.6792460 0.5857613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7995181707 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: "chk.chk" B after Tr= -0.000442 0.000092 0.000421 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523602335443E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.95D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-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 -0.000017802 -0.000134513 -0.000313148 2 6 -0.000079352 -0.000057903 -0.000107114 3 6 -0.000442341 0.000055813 0.000535761 4 6 -0.000702483 0.000220281 0.000641315 5 6 -0.000569784 0.000025266 0.000165555 6 6 -0.000182320 -0.000131813 -0.000271249 7 1 0.000014796 -0.000012053 -0.000051790 8 1 0.000005600 -0.000003684 -0.000028373 9 1 -0.000061307 -0.000001764 0.000004017 10 1 0.000001272 -0.000025547 -0.000057809 11 8 0.002578741 0.000054694 -0.002873527 12 16 0.003612444 0.000541510 -0.003267838 13 8 0.000384182 -0.001146352 -0.000266128 14 6 -0.002241090 0.000824007 0.002520462 15 1 -0.000341207 0.000033825 0.000445083 16 1 -0.000127532 0.000085370 -0.000015566 17 6 -0.001586690 -0.000302500 0.002596821 18 1 -0.000079423 0.000001287 0.000045684 19 1 -0.000165703 -0.000025924 0.000297843 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612444 RMS 0.001062941 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 = 0.000000929 at pt 33 Maximum DWI gradient std dev = 0.015101831 at pt 25 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.07668 # 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 -2.765122 -1.144330 -0.439186 2 6 0 -1.616878 -1.557230 0.138181 3 6 0 -0.637458 -0.607914 0.680726 4 6 0 -0.946053 0.828808 0.550077 5 6 0 -2.194573 1.199246 -0.124210 6 6 0 -3.061810 0.271798 -0.581174 7 1 0 -3.502370 -1.851647 -0.818786 8 1 0 -1.383170 -2.615981 0.245733 9 1 0 -2.393693 2.266395 -0.231243 10 1 0 -3.995942 0.545640 -1.067078 11 8 0 1.470362 1.181348 -0.598575 12 16 0 1.971666 -0.159717 -0.619014 13 8 0 3.214839 -0.670749 -0.154623 14 6 0 -0.078920 1.791113 0.943550 15 1 0 -0.226169 2.840025 0.719548 16 1 0 0.809726 1.610417 1.534283 17 6 0 0.533561 -1.056280 1.197788 18 1 0 1.194229 -0.454232 1.810005 19 1 0 0.794876 -2.105524 1.230230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349927 0.000000 3 C 2.463514 1.467931 0.000000 4 C 2.860232 2.512537 1.475287 0.000000 5 C 2.432506 2.828558 2.517610 1.466523 0.000000 6 C 1.453824 2.439394 2.871196 2.463009 1.349472 7 H 1.089921 2.134841 3.464553 3.948845 3.391271 8 H 2.131821 1.089560 2.185781 3.485724 3.918060 9 H 3.437186 3.919187 3.489657 2.184669 1.090831 10 H 2.182926 3.396271 3.957894 3.463697 2.135681 11 O 4.834616 4.192096 3.046469 2.698657 3.695550 12 S 4.841381 3.924798 2.949192 3.295003 4.410120 13 O 6.005430 4.921084 3.942327 4.478649 5.723595 14 C 4.212419 3.771649 2.477171 1.353799 2.442623 15 H 4.864570 4.648431 3.472600 2.142883 2.697906 16 H 4.925724 4.227469 2.782785 2.159244 3.456222 17 C 3.683578 2.449103 1.356343 2.482407 3.778596 18 H 4.605600 3.451655 2.157305 2.795428 4.237825 19 H 4.047769 2.703656 2.143914 3.479044 4.657555 6 7 8 9 10 6 C 0.000000 7 H 2.181644 0.000000 8 H 3.441057 2.491669 0.000000 9 H 2.132428 4.304956 5.008619 0.000000 10 H 1.087978 2.460131 4.306495 2.495360 0.000000 11 O 4.622571 5.828860 4.824439 4.030283 5.523052 12 S 5.052081 5.733028 4.246876 5.009266 6.025831 13 O 6.361341 6.852483 5.008583 6.331533 7.369365 14 C 3.678415 5.300523 4.648710 2.638978 4.575685 15 H 4.040857 5.925517 5.597424 2.435409 4.761032 16 H 4.610406 6.009741 4.932707 3.716084 5.567340 17 C 4.225539 4.581257 2.648194 4.653075 5.311512 18 H 4.935455 5.560697 3.709864 4.943854 6.017909 19 H 4.879228 4.767520 2.444113 5.605047 5.937864 11 12 13 14 15 11 O 0.000000 12 S 1.431844 0.000000 13 O 2.582742 1.422073 0.000000 14 C 2.269414 3.232994 4.256242 0.000000 15 H 2.714199 3.952301 4.993020 1.082624 0.000000 16 H 2.273681 3.019962 3.720308 1.082270 1.802445 17 C 3.018525 2.484501 3.027689 2.923596 3.998386 18 H 2.924489 2.567350 2.826572 2.722725 3.749501 19 H 3.821562 2.930991 3.135701 4.003684 5.075607 16 17 18 19 16 H 0.000000 17 C 2.701994 0.000000 18 H 2.118170 1.083399 0.000000 19 H 3.728390 1.081782 1.795100 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): 1.9401952 0.6760439 0.5840779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4012261727 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: "chk.chk" B after Tr= -0.000461 0.000092 0.000451 Rot= 1.000000 -0.000055 0.000054 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579147237585E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.74D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.56D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-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 -0.000000248 -0.000146525 -0.000364348 2 6 -0.000087309 -0.000036184 -0.000096300 3 6 -0.000483612 0.000083693 0.000588172 4 6 -0.000761872 0.000226109 0.000693763 5 6 -0.000640327 0.000003937 0.000222223 6 6 -0.000203611 -0.000150220 -0.000289145 7 1 0.000021000 -0.000014592 -0.000061502 8 1 0.000008209 -0.000000922 -0.000027694 9 1 -0.000069441 -0.000003590 0.000013160 10 1 0.000000859 -0.000027373 -0.000061497 11 8 0.002586683 0.000102258 -0.002864668 12 16 0.003775031 0.000575777 -0.003354056 13 8 0.000398192 -0.001275550 -0.000285757 14 6 -0.002222964 0.000748130 0.002478219 15 1 -0.000331808 0.000022150 0.000434476 16 1 -0.000126644 0.000078770 0.000010799 17 6 -0.001608142 -0.000184722 0.002595471 18 1 -0.000085438 0.000013268 0.000064376 19 1 -0.000168560 -0.000014413 0.000304309 ------------------------------------------------------------------- Cartesian Forces: Max 0.003775031 RMS 0.001080571 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 = 0.000000612 at pt 67 Maximum DWI gradient std dev = 0.011764880 at pt 71 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.34589 # 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 -2.764911 -1.145385 -0.441353 2 6 0 -1.617623 -1.557415 0.137526 3 6 0 -0.639883 -0.607649 0.684413 4 6 0 -0.950163 0.830602 0.554320 5 6 0 -2.198661 1.199160 -0.122917 6 6 0 -3.062974 0.271104 -0.582839 7 1 0 -3.500769 -1.852805 -0.823324 8 1 0 -1.382529 -2.616010 0.243924 9 1 0 -2.398687 2.266152 -0.229970 10 1 0 -3.996102 0.543759 -1.071426 11 8 0 1.481629 1.181480 -0.610782 12 16 0 1.979797 -0.158241 -0.626275 13 8 0 3.216637 -0.676508 -0.155870 14 6 0 -0.092170 1.794771 0.957615 15 1 0 -0.248150 2.845037 0.746972 16 1 0 0.804426 1.613947 1.535671 17 6 0 0.523847 -1.057037 1.212603 18 1 0 1.190033 -0.451240 1.814404 19 1 0 0.784101 -2.106242 1.250043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349496 0.000000 3 C 2.464194 1.468713 0.000000 4 C 2.861677 2.514327 1.477079 0.000000 5 C 2.432885 2.829159 2.519153 1.467389 0.000000 6 C 1.454407 2.439559 2.872195 2.463764 1.349018 7 H 1.089877 2.134649 3.465307 3.950210 3.391245 8 H 2.131508 1.089594 2.186109 3.487466 3.918695 9 H 3.437642 3.919793 3.491163 2.184980 1.090845 10 H 2.183124 3.396124 3.958904 3.464544 2.135418 11 O 4.845214 4.203197 3.062568 2.719226 3.712527 12 S 4.849836 3.934782 2.963544 3.310028 4.422152 13 O 6.006685 4.922616 3.947602 4.487536 5.731027 14 C 4.212501 3.773155 2.479163 1.352192 2.441231 15 H 4.865148 4.650641 3.475401 2.141936 2.696315 16 H 4.925718 4.228317 2.783192 2.157606 3.455647 17 C 3.682296 2.447869 1.354695 2.483792 3.779694 18 H 4.605633 3.452314 2.156371 2.794884 4.237958 19 H 4.047166 2.703180 2.143233 3.480913 4.659138 6 7 8 9 10 6 C 0.000000 7 H 2.181854 0.000000 8 H 3.441346 2.491674 0.000000 9 H 2.132137 4.304934 5.009258 0.000000 10 H 1.088019 2.459762 4.306396 2.495280 0.000000 11 O 4.634973 5.837495 4.832686 4.047022 5.533933 12 S 5.061202 5.739946 4.254776 5.020545 6.033435 13 O 6.365044 6.852205 5.007378 6.340080 7.372306 14 C 3.676987 5.300481 4.650739 2.636774 4.574136 15 H 4.039401 5.925798 5.600260 2.431940 4.759159 16 H 4.609565 6.009820 4.933956 3.715211 5.566626 17 C 4.225263 4.579932 2.646319 4.654654 5.311240 18 H 4.935243 5.561081 3.710891 4.943946 6.017810 19 H 4.879673 4.766885 2.442626 5.606996 5.938186 11 12 13 14 15 11 O 0.000000 12 S 1.429428 0.000000 13 O 2.582502 1.421145 0.000000 14 C 2.304959 3.258222 4.277298 0.000000 15 H 2.757364 3.983621 5.022067 1.082478 0.000000 16 H 2.291919 3.032517 3.731790 1.082004 1.801540 17 C 3.041880 2.511791 3.044444 2.928703 4.004869 18 H 2.938083 2.581954 2.835462 2.724464 3.751430 19 H 3.841657 2.957189 3.152454 4.008898 5.082695 16 17 18 19 16 H 0.000000 17 C 2.705042 0.000000 18 H 2.119288 1.083032 0.000000 19 H 3.731193 1.081649 1.795081 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): 1.9263215 0.6727603 0.5823602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0023076577 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: "chk.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634146663697E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.26D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.73D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.44D-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 0.000020508 -0.000152212 -0.000405841 2 6 -0.000088769 -0.000015923 -0.000078810 3 6 -0.000516816 0.000109521 0.000622240 4 6 -0.000803376 0.000219761 0.000721788 5 6 -0.000688410 -0.000013939 0.000272436 6 6 -0.000217735 -0.000164902 -0.000294908 7 1 0.000027112 -0.000016319 -0.000069534 8 1 0.000010356 0.000001572 -0.000025576 9 1 -0.000075815 -0.000005140 0.000022328 10 1 0.000000131 -0.000028460 -0.000062233 11 8 0.002516286 0.000141450 -0.002751118 12 16 0.003797858 0.000584747 -0.003309146 13 8 0.000389075 -0.001354136 -0.000298484 14 6 -0.002122783 0.000654882 0.002348768 15 1 -0.000309107 0.000012253 0.000405107 16 1 -0.000124462 0.000070089 0.000033864 17 6 -0.001561618 -0.000064165 0.002494684 18 1 -0.000089174 0.000023471 0.000077680 19 1 -0.000163259 -0.000002552 0.000296756 ------------------------------------------------------------------- Cartesian Forces: Max 0.003797858 RMS 0.001060042 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= -0.0000099912 Current lowest Hessian eigenvalue = 0.0000445647 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000390 at pt 33 Maximum DWI gradient std dev = 0.009898522 at pt 71 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.61511 # 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 -2.764593 -1.146466 -0.443841 2 6 0 -1.618350 -1.557496 0.136986 3 6 0 -0.642692 -0.607160 0.688365 4 6 0 -0.954741 0.832296 0.558815 5 6 0 -2.203096 1.198998 -0.121265 6 6 0 -3.064271 0.270253 -0.584587 7 1 0 -3.498712 -1.854127 -0.828583 8 1 0 -1.381735 -2.615898 0.242213 9 1 0 -2.404284 2.265810 -0.228026 10 1 0 -3.996335 0.541730 -1.075934 11 8 0 1.492894 1.181854 -0.622818 12 16 0 1.988201 -0.156744 -0.633627 13 8 0 3.218441 -0.682765 -0.157206 14 6 0 -0.105040 1.798071 0.971319 15 1 0 -0.269269 2.849401 0.773335 16 1 0 0.798296 1.617291 1.538368 17 6 0 0.514282 -1.057124 1.227239 18 1 0 1.185123 -0.447821 1.819644 19 1 0 0.773417 -2.106277 1.269926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349140 0.000000 3 C 2.464793 1.469376 0.000000 4 C 2.862933 2.515835 1.478578 0.000000 5 C 2.433215 2.829643 2.520430 1.468118 0.000000 6 C 1.454891 2.439677 2.873031 2.464423 1.348650 7 H 1.089836 2.134497 3.465965 3.951397 3.391238 8 H 2.131243 1.089621 2.186382 3.488926 3.919207 9 H 3.438026 3.920280 3.492411 2.185236 1.090854 10 H 2.183285 3.395988 3.959750 3.465275 2.135205 11 O 4.855852 4.214401 3.079041 2.740321 3.729905 12 S 4.858458 3.945017 2.978613 3.325812 4.434808 13 O 6.007817 4.924047 3.953359 4.497059 5.738936 14 C 4.212623 3.774393 2.480779 1.350878 2.440178 15 H 4.865707 4.652494 3.477711 2.141168 2.695149 16 H 4.925615 4.228867 2.783367 2.156126 3.455099 17 C 3.681238 2.446864 1.353308 2.484900 3.780568 18 H 4.605619 3.452850 2.155478 2.794173 4.237826 19 H 4.046696 2.702825 2.142646 3.482445 4.660460 6 7 8 9 10 6 C 0.000000 7 H 2.182032 0.000000 8 H 3.441569 2.491684 0.000000 9 H 2.131893 4.304919 5.009771 0.000000 10 H 1.088055 2.459460 4.306305 2.495200 0.000000 11 O 4.647605 5.845994 4.840939 4.064335 5.544971 12 S 5.070721 5.746767 4.262746 5.032614 6.041371 13 O 6.368938 6.851494 5.005812 6.349342 7.375394 14 C 3.675884 5.300491 4.652383 2.635097 4.572944 15 H 4.038315 5.926096 5.602603 2.429319 4.757747 16 H 4.608782 6.009782 4.934819 3.714465 5.565958 17 C 4.225008 4.578836 2.644794 4.655934 5.310989 18 H 4.934907 5.561395 3.711820 4.943742 6.017565 19 H 4.880058 4.766383 2.441431 5.608636 5.938479 11 12 13 14 15 11 O 0.000000 12 S 1.427337 0.000000 13 O 2.582850 1.420269 0.000000 14 C 2.339741 3.283110 4.298097 0.000000 15 H 2.799137 4.014053 5.050368 1.082342 0.000000 16 H 2.311449 3.046414 3.744640 1.081777 1.800852 17 C 3.064868 2.538887 3.060933 2.932779 4.010102 18 H 2.952318 2.597730 2.845614 2.725473 3.752558 19 H 3.861598 2.983270 3.168791 4.013077 5.088472 16 17 18 19 16 H 0.000000 17 C 2.707390 0.000000 18 H 2.119773 1.082691 0.000000 19 H 3.733315 1.081525 1.795040 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): 1.9127261 0.6694069 0.5806104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6042090036 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: "chk.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687066436666E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-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 0.000042866 -0.000153836 -0.000436887 2 6 -0.000086534 0.000000822 -0.000058406 3 6 -0.000540265 0.000130425 0.000641914 4 6 -0.000827964 0.000207793 0.000731883 5 6 -0.000718615 -0.000028018 0.000313526 6 6 -0.000225328 -0.000174949 -0.000291232 7 1 0.000032784 -0.000017236 -0.000075719 8 1 0.000011966 0.000003628 -0.000022594 9 1 -0.000080570 -0.000006424 0.000030719 10 1 -0.000000758 -0.000028985 -0.000060805 11 8 0.002406223 0.000170458 -0.002576978 12 16 0.003721387 0.000574059 -0.003178792 13 8 0.000364310 -0.001389963 -0.000305902 14 6 -0.001981440 0.000561587 0.002171951 15 1 -0.000279908 0.000005435 0.000365453 16 1 -0.000120797 0.000060812 0.000052178 17 6 -0.001474451 0.000044529 0.002334178 18 1 -0.000090461 0.000031733 0.000085967 19 1 -0.000152446 0.000008129 0.000279545 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721387 RMS 0.001016093 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 = 0.000000236 at pt 33 Maximum DWI gradient std dev = 0.008553907 at pt 71 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.88432 # 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 -2.764141 -1.147580 -0.446655 2 6 0 -1.619061 -1.557488 0.136568 3 6 0 -0.645871 -0.606467 0.692604 4 6 0 -0.959776 0.833920 0.563575 5 6 0 -2.207893 1.198771 -0.119257 6 6 0 -3.065696 0.269255 -0.586403 7 1 0 -3.496172 -1.855604 -0.834583 8 1 0 -1.380798 -2.615660 0.240631 9 1 0 -2.410517 2.265378 -0.225385 10 1 0 -3.996658 0.539543 -1.080554 11 8 0 1.504227 1.182434 -0.634655 12 16 0 1.996842 -0.155230 -0.641042 13 8 0 3.220222 -0.689491 -0.158641 14 6 0 -0.117578 1.801061 0.984637 15 1 0 -0.289423 2.853186 0.798393 16 1 0 0.791421 1.620431 1.542244 17 6 0 0.504883 -1.056576 1.241628 18 1 0 1.179595 -0.443955 1.825586 19 1 0 0.762982 -2.105635 1.289602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348845 0.000000 3 C 2.465316 1.469937 0.000000 4 C 2.864025 2.517106 1.479831 0.000000 5 C 2.433509 2.830041 2.521490 1.468731 0.000000 6 C 1.455296 2.439761 2.873726 2.464993 1.348351 7 H 1.089796 2.134375 3.466534 3.952428 3.391248 8 H 2.131023 1.089645 2.186607 3.490151 3.919628 9 H 3.438356 3.920678 3.493447 2.185447 1.090858 10 H 2.183418 3.395865 3.960455 3.465902 2.135030 11 O 4.866547 4.225741 3.095917 2.761979 3.747764 12 S 4.867187 3.955472 2.994354 3.342321 4.448075 13 O 6.008777 4.925365 3.959568 4.507189 5.747304 14 C 4.212764 3.775384 2.482049 1.349797 2.439417 15 H 4.866263 4.654030 3.479576 2.140549 2.694383 16 H 4.925406 4.229127 2.783302 2.154781 3.454600 17 C 3.680367 2.446060 1.352132 2.485751 3.781237 18 H 4.605564 3.453290 2.154619 2.793304 4.237456 19 H 4.046363 2.702606 2.142144 3.483675 4.661553 6 7 8 9 10 6 C 0.000000 7 H 2.182185 0.000000 8 H 3.441744 2.491702 0.000000 9 H 2.131689 4.304911 5.010192 0.000000 10 H 1.088087 2.459212 4.306224 2.495128 0.000000 11 O 4.660516 5.854369 4.849228 4.082338 5.556246 12 S 5.080596 5.753428 4.270774 5.045486 6.049622 13 O 6.372984 6.850303 5.003891 6.359318 7.378604 14 C 3.675050 5.300534 4.653675 2.633878 4.572057 15 H 4.037580 5.926429 5.604505 2.427485 4.756783 16 H 4.608054 6.009624 4.935301 3.713876 5.565347 17 C 4.224755 4.577941 2.643583 4.656937 5.310744 18 H 4.934456 5.561659 3.712680 4.943265 6.017186 19 H 4.880397 4.766033 2.440544 5.609994 5.938753 11 12 13 14 15 11 O 0.000000 12 S 1.425502 0.000000 13 O 2.583666 1.419438 0.000000 14 C 2.373827 3.307670 4.318661 0.000000 15 H 2.839404 4.043457 5.077802 1.082213 0.000000 16 H 2.332128 3.061494 3.758699 1.081587 1.800339 17 C 3.087441 2.565699 3.077103 2.935914 4.014177 18 H 2.967038 2.614481 2.856852 2.725794 3.752903 19 H 3.881187 3.008966 3.184478 4.016300 5.093010 16 17 18 19 16 H 0.000000 17 C 2.709029 0.000000 18 H 2.119588 1.082380 0.000000 19 H 3.734730 1.081408 1.795001 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): 1.8994258 0.6659960 0.5788294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2078941057 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: "chk.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000064 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737046854863E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.05D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064863 -0.000152634 -0.000457034 2 6 -0.000082284 0.000013723 -0.000037800 3 6 -0.000553359 0.000145674 0.000649073 4 6 -0.000837242 0.000193741 0.000728390 5 6 -0.000734269 -0.000038816 0.000344718 6 6 -0.000227390 -0.000180554 -0.000280588 7 1 0.000037756 -0.000017417 -0.000079924 8 1 0.000013061 0.000005227 -0.000019219 9 1 -0.000083808 -0.000007525 0.000037838 10 1 -0.000001665 -0.000029063 -0.000057931 11 8 0.002280024 0.000190563 -0.002372242 12 16 0.003577071 0.000547600 -0.002997010 13 8 0.000330159 -0.001391089 -0.000308858 14 6 -0.001824598 0.000478137 0.001974452 15 1 -0.000249057 0.000001706 0.000321933 16 1 -0.000115902 0.000052151 0.000065313 17 6 -0.001365311 0.000133911 0.002142342 18 1 -0.000089590 0.000037885 0.000090064 19 1 -0.000138457 0.000016782 0.000256486 ------------------------------------------------------------------- Cartesian Forces: Max 0.003577071 RMS 0.000958823 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 = 0.000000130 at pt 33 Maximum DWI gradient std dev = 0.007525373 at pt 71 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.15354 # 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 -2.763538 -1.148733 -0.449785 2 6 0 -1.619756 -1.557406 0.136276 3 6 0 -0.649399 -0.605589 0.697134 4 6 0 -0.965253 0.835494 0.568600 5 6 0 -2.213060 1.198482 -0.116899 6 6 0 -3.067241 0.268119 -0.588269 7 1 0 -3.493138 -1.857225 -0.841315 8 1 0 -1.379728 -2.615309 0.239202 9 1 0 -2.417404 2.264859 -0.222040 10 1 0 -3.997084 0.537192 -1.085247 11 8 0 1.515697 1.183196 -0.646265 12 16 0 2.005681 -0.153712 -0.648492 13 8 0 3.221957 -0.696647 -0.160177 14 6 0 -0.129838 1.803804 0.997547 15 1 0 -0.308603 2.856490 0.822004 16 1 0 0.783883 1.623394 1.547144 17 6 0 0.495669 -1.055444 1.255705 18 1 0 1.173542 -0.439662 1.832109 19 1 0 0.752917 -2.104350 1.308832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348599 0.000000 3 C 2.465768 1.470410 0.000000 4 C 2.864978 2.518183 1.480881 0.000000 5 C 2.433775 2.830376 2.522372 1.469248 0.000000 6 C 1.455638 2.439820 2.874298 2.465485 1.348107 7 H 1.089758 2.134277 3.467026 3.953328 3.391272 8 H 2.130841 1.089664 2.186791 3.491180 3.919982 9 H 3.438646 3.921012 3.494309 2.185620 1.090857 10 H 2.183527 3.395755 3.961038 3.466438 2.134888 11 O 4.877330 4.237255 3.113217 2.784225 3.766177 12 S 4.875962 3.966107 3.010706 3.359508 4.461927 13 O 6.009527 4.926558 3.966192 4.517887 5.756110 14 C 4.212912 3.776158 2.483016 1.348902 2.438897 15 H 4.866823 4.655300 3.481053 2.140053 2.693972 16 H 4.925101 4.229127 2.783017 2.153558 3.454165 17 C 3.679651 2.445426 1.351130 2.486374 3.781724 18 H 4.605478 3.453652 2.153791 2.792297 4.236888 19 H 4.046158 2.702519 2.141716 3.484643 4.662449 6 7 8 9 10 6 C 0.000000 7 H 2.182317 0.000000 8 H 3.441885 2.491729 0.000000 9 H 2.131521 4.304913 5.010544 0.000000 10 H 1.088115 2.459004 4.306157 2.495064 0.000000 11 O 4.673762 5.862647 4.857590 4.101127 5.567834 12 S 5.090786 5.759874 4.278838 5.059153 6.058159 13 O 6.377151 6.848605 5.001627 6.369987 7.381915 14 C 3.674436 5.300598 4.654661 2.633044 4.571425 15 H 4.037155 5.926804 5.606029 2.426334 4.756221 16 H 4.607377 6.009356 4.935437 3.713452 5.564797 17 C 4.224499 4.577219 2.642645 4.657696 5.310497 18 H 4.933906 5.561887 3.713486 4.942555 6.016692 19 H 4.880698 4.765835 2.439951 5.611104 5.939013 11 12 13 14 15 11 O 0.000000 12 S 1.423873 0.000000 13 O 2.584844 1.418647 0.000000 14 C 2.407292 3.331929 4.339022 0.000000 15 H 2.878159 4.071804 5.104343 1.082091 0.000000 16 H 2.353799 3.077615 3.773824 1.081430 1.799967 17 C 3.109575 2.592146 3.092912 2.938231 4.017235 18 H 2.982126 2.632033 2.869015 2.725514 3.752557 19 H 3.900282 3.034060 3.199340 4.018684 5.096446 16 17 18 19 16 H 0.000000 17 C 2.710014 0.000000 18 H 2.118782 1.082100 0.000000 19 H 3.735483 1.081297 1.794974 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): 1.8864267 0.6625398 0.5770171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8139720677 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: "chk.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783677999158E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.23D-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 0.000084701 -0.000149389 -0.000466321 2 6 -0.000076852 0.000023286 -0.000018955 3 6 -0.000556204 0.000155650 0.000644764 4 6 -0.000833164 0.000179486 0.000714286 5 6 -0.000737997 -0.000047102 0.000366181 6 6 -0.000225145 -0.000182333 -0.000265023 7 1 0.000041828 -0.000016981 -0.000082067 8 1 0.000013727 0.000006421 -0.000015823 9 1 -0.000085643 -0.000008533 0.000043435 10 1 -0.000002490 -0.000028784 -0.000054179 11 8 0.002151337 0.000203727 -0.002157031 12 16 0.003389390 0.000508966 -0.002788489 13 8 0.000291390 -0.001365330 -0.000307924 14 6 -0.001667913 0.000408988 0.001773957 15 1 -0.000219634 0.000000417 0.000278972 16 1 -0.000110219 0.000044842 0.000073570 17 6 -0.001246991 0.000201610 0.001939047 18 1 -0.000086966 0.000041942 0.000090942 19 1 -0.000123156 0.000023120 0.000230658 ------------------------------------------------------------------- Cartesian Forces: Max 0.003389390 RMS 0.000895113 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006720281 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.42276 # 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 -2.762776 -1.149926 -0.453208 2 6 0 -1.620432 -1.557258 0.136108 3 6 0 -0.653246 -0.604544 0.701942 4 6 0 -0.971148 0.837039 0.573881 5 6 0 -2.218595 1.198137 -0.114203 6 6 0 -3.068902 0.266853 -0.590169 7 1 0 -3.489618 -1.858977 -0.848733 8 1 0 -1.378531 -2.614858 0.237937 9 1 0 -2.424947 2.264253 -0.218006 10 1 0 -3.997619 0.534674 -1.089975 11 8 0 1.527369 1.184124 -0.657623 12 16 0 2.014675 -0.152209 -0.655952 13 8 0 3.223629 -0.704192 -0.161814 14 6 0 -0.141876 1.806369 1.010037 15 1 0 -0.326878 2.859419 0.844113 16 1 0 0.775761 1.626243 1.552909 17 6 0 0.486658 -1.053790 1.269418 18 1 0 1.167053 -0.434985 1.839104 19 1 0 0.743306 -2.102479 1.327429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348393 0.000000 3 C 2.466157 1.470810 0.000000 4 C 2.865811 2.519102 1.481762 0.000000 5 C 2.434020 2.830664 2.523106 1.469686 0.000000 6 C 1.455930 2.439861 2.874765 2.465907 1.347908 7 H 1.089722 2.134199 3.467449 3.954115 3.391310 8 H 2.130691 1.089680 2.186939 3.492050 3.920286 9 H 3.438905 3.921300 3.495028 2.185763 1.090853 10 H 2.183618 3.395656 3.961517 3.466897 2.134770 11 O 4.888243 4.248981 3.130948 2.807073 3.785202 12 S 4.884730 3.976874 3.027588 3.377312 4.476327 13 O 6.010044 4.927616 3.973181 4.529104 5.765320 14 C 4.213061 3.776753 2.483731 1.348156 2.438570 15 H 4.867390 4.656350 3.482207 2.139657 2.693849 16 H 4.924719 4.228917 2.782555 2.152447 3.453795 17 C 3.679063 2.444933 1.350272 2.486806 3.782060 18 H 4.605365 3.453949 2.152993 2.791189 4.236166 19 H 4.046064 2.702548 2.141355 3.485391 4.663177 6 7 8 9 10 6 C 0.000000 7 H 2.182432 0.000000 8 H 3.442001 2.491766 0.000000 9 H 2.131383 4.304924 5.010848 0.000000 10 H 1.088141 2.458827 4.306104 2.495009 0.000000 11 O 4.687392 5.870873 4.866061 4.120770 5.579804 12 S 5.101244 5.766062 4.286902 5.073592 6.066949 13 O 6.381407 6.846392 4.999033 6.381319 7.385303 14 C 3.673996 5.300676 4.655395 2.632520 4.570997 15 H 4.036987 5.927219 5.607240 2.425740 4.755994 16 H 4.606751 6.009002 4.935287 3.713183 5.564307 17 C 4.224235 4.576643 2.641934 4.658249 5.310244 18 H 4.933280 5.562087 3.714240 4.941665 6.016110 19 H 4.880967 4.765776 2.439614 5.612000 5.939258 11 12 13 14 15 11 O 0.000000 12 S 1.422412 0.000000 13 O 2.586283 1.417895 0.000000 14 C 2.440217 3.355929 4.359216 0.000000 15 H 2.915486 4.099143 5.130040 1.081976 0.000000 16 H 2.376308 3.094652 3.789889 1.081301 1.799702 17 C 3.131266 2.618155 3.108320 2.939871 4.019445 18 H 2.997497 2.650232 2.881952 2.724759 3.751658 19 H 3.918794 3.058387 3.213262 4.020370 5.098953 16 17 18 19 16 H 0.000000 17 C 2.710447 0.000000 18 H 2.117469 1.081850 0.000000 19 H 3.735674 1.081194 1.794968 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): 1.8737282 0.6590503 0.5751735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4227960109 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: "chk.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.826841974657E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.23D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.58D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101072 -0.000144648 -0.000465230 2 6 -0.000070563 0.000030273 -0.000003247 3 6 -0.000549487 0.000161218 0.000630036 4 6 -0.000817915 0.000166002 0.000691780 5 6 -0.000732020 -0.000053562 0.000378498 6 6 -0.000219879 -0.000181063 -0.000246104 7 1 0.000044879 -0.000016073 -0.000082184 8 1 0.000014088 0.000007291 -0.000012696 9 1 -0.000086203 -0.000009506 0.000047428 10 1 -0.000003198 -0.000028225 -0.000049952 11 8 0.002027405 0.000211708 -0.001944477 12 16 0.003177239 0.000461877 -0.002570603 13 8 0.000251385 -0.001319967 -0.000303590 14 6 -0.001520300 0.000354779 0.001581817 15 1 -0.000193275 0.000000716 0.000239279 16 1 -0.000104183 0.000039167 0.000077704 17 6 -0.001128030 0.000248657 0.001737689 18 1 -0.000083113 0.000044095 0.000089498 19 1 -0.000107902 0.000027260 0.000204353 ------------------------------------------------------------------- Cartesian Forces: Max 0.003177239 RMS 0.000829573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006103038 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.69199 # 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 -2.761855 -1.151157 -0.456889 2 6 0 -1.621082 -1.557053 0.136053 3 6 0 -0.657372 -0.603344 0.706994 4 6 0 -0.977427 0.838567 0.579397 5 6 0 -2.224488 1.197735 -0.111189 6 6 0 -3.070673 0.265464 -0.592081 7 1 0 -3.485638 -1.860849 -0.856759 8 1 0 -1.377211 -2.614315 0.236833 9 1 0 -2.433132 2.263559 -0.213322 10 1 0 -3.998271 0.531989 -1.094703 11 8 0 1.539304 1.185207 -0.668709 12 16 0 2.023785 -0.150741 -0.663401 13 8 0 3.225221 -0.712079 -0.163548 14 6 0 -0.153750 1.808825 1.022106 15 1 0 -0.344368 2.862078 0.864748 16 1 0 0.767121 1.629054 1.559384 17 6 0 0.477864 -1.051685 1.282726 18 1 0 1.160207 -0.429986 1.846483 19 1 0 0.734198 -2.100091 1.345258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348218 0.000000 3 C 2.466489 1.471146 0.000000 4 C 2.866544 2.519889 1.482506 0.000000 5 C 2.434248 2.830915 2.523719 1.470058 0.000000 6 C 1.456180 2.439889 2.875143 2.466270 1.347745 7 H 1.089688 2.134136 3.467813 3.954809 3.391358 8 H 2.130568 1.089694 2.187058 3.492788 3.920551 9 H 3.439138 3.921551 3.495631 2.185883 1.090846 10 H 2.183693 3.395568 3.961906 3.467290 2.134672 11 O 4.899330 4.260947 3.149105 2.830523 3.804880 12 S 4.893447 3.987718 3.044903 3.395666 4.491230 13 O 6.010318 4.928529 3.980477 4.540784 5.774899 14 C 4.213209 3.777206 2.484248 1.347529 2.438390 15 H 4.867959 4.657221 3.483103 2.139342 2.693945 16 H 4.924287 4.228553 2.781969 2.151439 3.453487 17 C 3.678578 2.444552 1.349533 2.487086 3.782274 18 H 4.605233 3.454188 2.152227 2.790020 4.235341 19 H 4.046059 2.702668 2.141051 3.485960 4.663767 6 7 8 9 10 6 C 0.000000 7 H 2.182534 0.000000 8 H 3.442098 2.491810 0.000000 9 H 2.131268 4.304941 5.011114 0.000000 10 H 1.088165 2.458675 4.306062 2.494961 0.000000 11 O 4.701456 5.879103 4.874672 4.141312 5.592218 12 S 5.111929 5.771966 4.294926 5.088764 6.075961 13 O 6.385728 6.843672 4.996117 6.393267 7.388748 14 C 3.673691 5.300765 4.655929 2.632233 4.570726 15 H 4.037016 5.927664 5.608201 2.425571 4.756025 16 H 4.606175 6.008588 4.934925 3.713045 5.563874 17 C 4.223967 4.576187 2.641403 4.658637 5.309989 18 H 4.932605 5.562262 3.714936 4.940654 6.015469 19 H 4.881207 4.765830 2.439484 5.612718 5.939488 11 12 13 14 15 11 O 0.000000 12 S 1.421094 0.000000 13 O 2.587895 1.417182 0.000000 14 C 2.472688 3.379718 4.379290 0.000000 15 H 2.951543 4.125587 5.154993 1.081868 0.000000 16 H 2.399513 3.112499 3.806791 1.081198 1.799520 17 C 3.152529 2.643668 3.123301 2.940982 4.020984 18 H 3.013097 2.668944 2.895528 2.723665 3.750364 19 H 3.936679 3.081836 3.226185 4.021505 5.100717 16 17 18 19 16 H 0.000000 17 C 2.710456 0.000000 18 H 2.115795 1.081629 0.000000 19 H 3.735433 1.081098 1.794982 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): 1.8613259 0.6555385 0.5732983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0345476889 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: "chk.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866602680895E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.15D-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 0.000113214 -0.000138835 -0.000454765 2 6 -0.000063467 0.000035384 0.000008508 3 6 -0.000534447 0.000163350 0.000606276 4 6 -0.000793812 0.000153730 0.000662708 5 6 -0.000718241 -0.000058659 0.000382432 6 6 -0.000212833 -0.000177531 -0.000224967 7 1 0.000046857 -0.000014851 -0.000080446 8 1 0.000014272 0.000007920 -0.000010044 9 1 -0.000085631 -0.000010466 0.000049844 10 1 -0.000003806 -0.000027463 -0.000045505 11 8 0.001911455 0.000215819 -0.001742747 12 16 0.002954927 0.000410061 -0.002355014 13 8 0.000212342 -0.001261467 -0.000296366 14 6 -0.001386118 0.000313815 0.001404790 15 1 -0.000170588 0.000001834 0.000204221 16 1 -0.000098149 0.000035042 0.000078693 17 6 -0.001013900 0.000278066 0.001546748 18 1 -0.000078507 0.000044682 0.000086503 19 1 -0.000093567 0.000029568 0.000179130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954927 RMS 0.000765206 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005659878 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.96122 # 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 -2.760786 -1.152426 -0.460778 2 6 0 -1.621697 -1.556793 0.136092 3 6 0 -0.661731 -0.602003 0.712245 4 6 0 -0.984054 0.840092 0.585116 5 6 0 -2.230722 1.197276 -0.107886 6 6 0 -3.072555 0.263959 -0.593982 7 1 0 -3.481241 -1.862826 -0.865284 8 1 0 -1.375761 -2.613685 0.235868 9 1 0 -2.441927 2.262774 -0.208049 10 1 0 -3.999049 0.529140 -1.099392 11 8 0 1.551550 1.186439 -0.679507 12 16 0 2.032970 -0.149327 -0.670823 13 8 0 3.226721 -0.720266 -0.165372 14 6 0 -0.165520 1.811235 1.033771 15 1 0 -0.361223 2.864558 0.883995 16 1 0 0.758019 1.631911 1.566432 17 6 0 0.469298 -1.049193 1.295604 18 1 0 1.153074 -0.424727 1.854170 19 1 0 0.725613 -2.097260 1.362239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348070 0.000000 3 C 2.466775 1.471431 0.000000 4 C 2.867193 2.520569 1.483135 0.000000 5 C 2.434460 2.831136 2.524232 1.470378 0.000000 6 C 1.456396 2.439905 2.875446 2.466585 1.347610 7 H 1.089656 2.134084 3.468128 3.955423 3.391412 8 H 2.130467 1.089706 2.187153 3.493420 3.920783 9 H 3.439350 3.921773 3.496138 2.185985 1.090838 10 H 2.183755 3.395488 3.962222 3.467629 2.134589 11 O 4.910639 4.273175 3.167667 2.854561 3.825238 12 S 4.902083 3.998582 3.062549 3.414494 4.506584 13 O 6.010347 4.929282 3.988015 4.552865 5.784804 14 C 4.213355 3.777551 2.484617 1.347000 2.438316 15 H 4.868519 4.657950 3.483798 2.139091 2.694195 16 H 4.923829 4.228090 2.781312 2.150529 3.453233 17 C 3.678176 2.444255 1.348893 2.487252 3.782395 18 H 4.605087 3.454376 2.151496 2.788831 4.234457 19 H 4.046119 2.702851 2.140797 3.486390 4.664241 6 7 8 9 10 6 C 0.000000 7 H 2.182623 0.000000 8 H 3.442179 2.491861 0.000000 9 H 2.131173 4.304963 5.011349 0.000000 10 H 1.088187 2.458543 4.306031 2.494916 0.000000 11 O 4.715998 5.887403 4.883442 4.162767 5.605131 12 S 5.122802 5.777579 4.302858 5.104615 6.085165 13 O 6.390093 6.840474 4.992882 6.405773 7.392237 14 C 3.673486 5.300862 4.656312 2.632116 4.570568 15 H 4.037184 5.928124 5.608966 2.425703 4.756236 16 H 4.605646 6.008140 4.934420 3.713007 5.563489 17 C 4.223698 4.575827 2.641007 4.658898 5.309733 18 H 4.931904 5.562412 3.715567 4.939579 6.014795 19 H 4.881418 4.765967 2.439504 5.613289 5.939700 11 12 13 14 15 11 O 0.000000 12 S 1.419898 0.000000 13 O 2.589606 1.416508 0.000000 14 C 2.504800 3.403351 4.399289 0.000000 15 H 2.986524 4.151279 5.179332 1.081768 0.000000 16 H 2.423300 3.131073 3.824444 1.081114 1.799400 17 C 3.173387 2.668645 3.137838 2.941700 4.022019 18 H 3.028888 2.688057 2.909623 2.722365 3.748831 19 H 3.953932 3.104346 3.238093 4.022231 5.101918 16 17 18 19 16 H 0.000000 17 C 2.710171 0.000000 18 H 2.113912 1.081435 0.000000 19 H 3.734898 1.081010 1.795016 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): 1.8492145 0.6520144 0.5713915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6493090883 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: "chk.chk" B after Tr= -0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903130168547E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.97D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120888 -0.000132313 -0.000436385 2 6 -0.000055553 0.000039134 0.000016046 3 6 -0.000512723 0.000162934 0.000575273 4 6 -0.000763134 0.000142803 0.000628721 5 6 -0.000698301 -0.000062651 0.000378887 6 6 -0.000205068 -0.000172451 -0.000202439 7 1 0.000047782 -0.000013462 -0.000077141 8 1 0.000014393 0.000008377 -0.000007989 9 1 -0.000084081 -0.000011395 0.000050791 10 1 -0.000004362 -0.000026570 -0.000040994 11 8 0.001804352 0.000216949 -0.001556482 12 16 0.002732933 0.000356961 -0.002149050 13 8 0.000175496 -0.001195248 -0.000286809 14 6 -0.001266753 0.000283295 0.001246286 15 1 -0.000151523 0.000003202 0.000174223 16 1 -0.000092366 0.000032165 0.000077531 17 6 -0.000907812 0.000293666 0.001371038 18 1 -0.000073551 0.000044103 0.000082567 19 1 -0.000080618 0.000030500 0.000155928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732933 RMS 0.000703869 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 = 0.000000036 at pt 69 Maximum DWI gradient std dev = 0.005379456 at pt 71 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 3.23045 # 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 -2.759587 -1.153729 -0.464818 2 6 0 -1.622262 -1.556482 0.136203 3 6 0 -0.666274 -0.600530 0.717639 4 6 0 -0.990989 0.841622 0.591001 5 6 0 -2.237270 1.196759 -0.104332 6 6 0 -3.074550 0.262345 -0.595845 7 1 0 -3.476483 -1.864900 -0.874181 8 1 0 -1.374168 -2.612972 0.235007 9 1 0 -2.451287 2.261893 -0.202269 10 1 0 -3.999964 0.526129 -1.104001 11 8 0 1.564149 1.187813 -0.690011 12 16 0 2.042198 -0.147985 -0.678203 13 8 0 3.228118 -0.728712 -0.167276 14 6 0 -0.177240 1.813650 1.045059 15 1 0 -0.377596 2.866935 0.901983 16 1 0 0.748493 1.634882 1.573950 17 6 0 0.460963 -1.046375 1.308041 18 1 0 1.145712 -0.419266 1.862108 19 1 0 0.717550 -2.094053 1.378336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.467022 1.471674 0.000000 4 C 2.867772 2.521160 1.483671 0.000000 5 C 2.434657 2.831329 2.524661 1.470655 0.000000 6 C 1.456583 2.439911 2.875689 2.466858 1.347498 7 H 1.089625 2.134042 3.468400 3.955970 3.391470 8 H 2.130383 1.089717 2.187229 3.493962 3.920987 9 H 3.439542 3.921967 3.496565 2.186073 1.090828 10 H 2.183806 3.395415 3.962477 3.467924 2.134519 11 O 4.922217 4.285673 3.186603 2.879161 3.846282 12 S 4.910620 4.009412 3.080421 3.433718 4.522334 13 O 6.010140 4.929856 3.995722 4.565282 5.794986 14 C 4.213500 3.777816 2.484879 1.346549 2.438315 15 H 4.869061 4.658564 3.484340 2.138891 2.694540 16 H 4.923368 4.227576 2.780629 2.149709 3.453022 17 C 3.677839 2.444021 1.348338 2.487337 3.782447 18 H 4.604930 3.454516 2.150804 2.787659 4.233555 19 H 4.046221 2.703071 2.140584 3.486716 4.664623 6 7 8 9 10 6 C 0.000000 7 H 2.182703 0.000000 8 H 3.442247 2.491915 0.000000 9 H 2.131091 4.304987 5.011556 0.000000 10 H 1.088207 2.458428 4.306007 2.494874 0.000000 11 O 4.731055 5.895842 4.892374 4.185124 5.618591 12 S 5.133835 5.782910 4.310646 5.121077 6.094542 13 O 6.394489 6.836835 4.989319 6.418768 7.395758 14 C 3.673352 5.300964 4.656587 2.632117 4.570491 15 H 4.037442 5.928585 5.609580 2.426034 4.756563 16 H 4.605163 6.007682 4.933834 3.713043 5.563146 17 C 4.223433 4.575539 2.640707 4.659063 5.309480 18 H 4.931200 5.562537 3.716126 4.938488 6.014112 19 H 4.881601 4.766157 2.439623 5.613742 5.939889 11 12 13 14 15 11 O 0.000000 12 S 1.418811 0.000000 13 O 2.591354 1.415874 0.000000 14 C 2.536647 3.426886 4.419256 0.000000 15 H 3.020641 4.176378 5.203188 1.081675 0.000000 16 H 2.447587 3.150314 3.842784 1.081048 1.799325 17 C 3.193873 2.693060 3.151922 2.942143 4.022693 18 H 3.044849 2.707483 2.924136 2.720971 3.747188 19 H 3.970571 3.125896 3.249003 4.022669 5.102710 16 17 18 19 16 H 0.000000 17 C 2.709709 0.000000 18 H 2.111952 1.081266 0.000000 19 H 3.734190 1.080929 1.795068 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): 1.8373886 0.6484866 0.5694536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2671207671 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: "chk.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936650057639E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.86D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-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 0.000124287 -0.000125388 -0.000411858 2 6 -0.000046869 0.000041867 0.000019601 3 6 -0.000486132 0.000160673 0.000539058 4 6 -0.000727972 0.000133192 0.000591419 5 6 -0.000673599 -0.000065648 0.000368918 6 6 -0.000197371 -0.000166435 -0.000179200 7 1 0.000047731 -0.000012038 -0.000072639 8 1 0.000014527 0.000008714 -0.000006562 9 1 -0.000081711 -0.000012252 0.000050437 10 1 -0.000004915 -0.000025604 -0.000036519 11 8 0.001705690 0.000215774 -0.001387864 12 16 0.002518503 0.000305418 -0.001956906 13 8 0.000141459 -0.001125609 -0.000275476 14 6 -0.001161839 0.000260226 0.001107325 15 1 -0.000135674 0.000004469 0.000149107 16 1 -0.000086974 0.000030166 0.000075071 17 6 -0.000811347 0.000299241 0.001212763 18 1 -0.000068562 0.000042738 0.000078122 19 1 -0.000069231 0.000030496 0.000135202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518503 RMS 0.000646611 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005243186 at pt 71 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 3.49968 # 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 -2.758281 -1.155064 -0.468951 2 6 0 -1.622761 -1.556120 0.136355 3 6 0 -0.670952 -0.598935 0.723119 4 6 0 -0.998191 0.843163 0.597007 5 6 0 -2.244103 1.196184 -0.100574 6 6 0 -3.076662 0.260628 -0.597644 7 1 0 -3.471430 -1.867060 -0.883315 8 1 0 -1.372413 -2.612178 0.234202 9 1 0 -2.461151 2.260914 -0.196082 10 1 0 -4.001033 0.522961 -1.108482 11 8 0 1.577128 1.189324 -0.700219 12 16 0 2.051441 -0.146725 -0.685533 13 8 0 3.229400 -0.737383 -0.169249 14 6 0 -0.188960 1.816107 1.056011 15 1 0 -0.393633 2.869263 0.918866 16 1 0 0.738571 1.638018 1.581866 17 6 0 0.452861 -1.043281 1.320035 18 1 0 1.138164 -0.413646 1.870251 19 1 0 0.709992 -2.090528 1.393550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347830 0.000000 3 C 2.467235 1.471881 0.000000 4 C 2.868291 2.521676 1.484129 0.000000 5 C 2.434840 2.831497 2.525020 1.470897 0.000000 6 C 1.456747 2.439909 2.875883 2.467099 1.347404 7 H 1.089596 2.134008 3.468638 3.956460 3.391531 8 H 2.130313 1.089728 2.187289 3.494432 3.921165 9 H 3.439716 3.922137 3.496924 2.186152 1.090817 10 H 2.183850 3.395345 3.962682 3.468181 2.134458 11 O 4.934107 4.298443 3.205873 2.904288 3.868000 12 S 4.919052 4.020156 3.098422 3.453265 4.538422 13 O 6.009709 4.930233 4.003528 4.577969 5.805397 14 C 4.213641 3.778024 2.485068 1.346164 2.438361 15 H 4.869579 4.659087 3.484770 2.138729 2.694937 16 H 4.922919 4.227045 2.779957 2.148972 3.452848 17 C 3.677553 2.443831 1.347853 2.487366 3.782452 18 H 4.604764 3.454613 2.150150 2.786527 4.232663 19 H 4.046347 2.703307 2.140405 3.486964 4.664928 6 7 8 9 10 6 C 0.000000 7 H 2.182775 0.000000 8 H 3.442302 2.491971 0.000000 9 H 2.131020 4.305011 5.011738 0.000000 10 H 1.088226 2.458328 4.305988 2.494832 0.000000 11 O 4.746657 5.904486 4.901464 4.208344 5.632637 12 S 5.145007 5.787986 4.318235 5.138071 6.104080 13 O 6.398903 6.832803 4.985410 6.432176 7.399310 14 C 3.673270 5.301068 4.656784 2.632194 4.570466 15 H 4.037749 5.929034 5.610077 2.426485 4.756953 16 H 4.604722 6.007229 4.933216 3.713128 5.562838 17 C 4.223174 4.575306 2.640473 4.659161 5.309235 18 H 4.930508 5.562634 3.716611 4.937416 6.013438 19 H 4.881755 4.766377 2.439799 5.614101 5.940054 11 12 13 14 15 11 O 0.000000 12 S 1.417820 0.000000 13 O 2.593093 1.415279 0.000000 14 C 2.568321 3.450374 4.439230 0.000000 15 H 3.054101 4.201031 5.226687 1.081590 0.000000 16 H 2.472331 3.170179 3.861757 1.080996 1.799283 17 C 3.214020 2.716905 3.165551 2.942404 4.023119 18 H 3.060967 2.727152 2.938986 2.719567 3.745535 19 H 3.986630 3.146497 3.258951 4.022915 5.103218 16 17 18 19 16 H 0.000000 17 C 2.709160 0.000000 18 H 2.110016 1.081119 0.000000 19 H 3.733408 1.080855 1.795134 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): 1.8258439 0.6449622 0.5674855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8880194328 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: "chk.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967410771193E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-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 0.000123905 -0.000118314 -0.000383062 2 6 -0.000037617 0.000043785 0.000019810 3 6 -0.000456452 0.000157115 0.000499713 4 6 -0.000690132 0.000124744 0.000552280 5 6 -0.000645360 -0.000067701 0.000353748 6 6 -0.000190200 -0.000159969 -0.000155904 7 1 0.000046836 -0.000010673 -0.000067334 8 1 0.000014710 0.000008970 -0.000005719 9 1 -0.000078684 -0.000012987 0.000048996 10 1 -0.000005495 -0.000024611 -0.000032160 11 8 0.001614561 0.000212719 -0.001237391 12 16 0.002316297 0.000257575 -0.001780571 13 8 0.000110331 -0.001055663 -0.000262935 14 6 -0.001070025 0.000242035 0.000987300 15 1 -0.000122520 0.000005459 0.000128381 16 1 -0.000082041 0.000028701 0.000071964 17 6 -0.000724982 0.000297987 0.001072298 18 1 -0.000063747 0.000040913 0.000073516 19 1 -0.000059385 0.000029917 0.000117070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002316297 RMS 0.000593921 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005228061 at pt 71 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.76892 # 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 -2.756893 -1.156429 -0.473115 2 6 0 -1.623181 -1.555709 0.136519 3 6 0 -0.675720 -0.597227 0.728626 4 6 0 -1.005620 0.844721 0.603092 5 6 0 -2.251185 1.195551 -0.096660 6 6 0 -3.078897 0.258813 -0.599349 7 1 0 -3.466151 -1.869298 -0.892552 8 1 0 -1.370476 -2.611305 0.233401 9 1 0 -2.471453 2.259836 -0.189596 10 1 0 -4.002273 0.519639 -1.112790 11 8 0 1.590504 1.190966 -0.710137 12 16 0 2.060677 -0.145554 -0.692805 13 8 0 3.230558 -0.746249 -0.171280 14 6 0 -0.200721 1.818629 1.066675 15 1 0 -0.409457 2.871580 0.934801 16 1 0 0.728267 1.641349 1.590140 17 6 0 0.444987 -1.039950 1.331595 18 1 0 1.130465 -0.407902 1.878567 19 1 0 0.702917 -2.086731 1.407911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347732 0.000000 3 C 2.467422 1.472060 0.000000 4 C 2.868759 2.522130 1.484522 0.000000 5 C 2.435009 2.831642 2.525320 1.471111 0.000000 6 C 1.456891 2.439898 2.876035 2.467312 1.347324 7 H 1.089568 2.133979 3.468846 3.956901 3.391591 8 H 2.130254 1.089738 2.187337 3.494840 3.921319 9 H 3.439873 3.922283 3.497227 2.186223 1.090805 10 H 2.183886 3.395280 3.962847 3.468409 2.134405 11 O 4.946342 4.311475 3.225437 2.929900 3.890366 12 S 4.927385 4.030772 3.116464 3.473064 4.554790 13 O 6.009070 4.930389 4.011365 4.590865 5.815984 14 C 4.213779 3.778192 2.485208 1.345833 2.438438 15 H 4.870066 4.659535 3.485115 2.138597 2.695357 16 H 4.922492 4.226524 2.779318 2.148312 3.452704 17 C 3.677306 2.443672 1.347427 2.487360 3.782423 18 H 4.604590 3.454672 2.149537 2.785455 4.231801 19 H 4.046481 2.703545 2.140255 3.487155 4.665173 6 7 8 9 10 6 C 0.000000 7 H 2.182840 0.000000 8 H 3.442347 2.492027 0.000000 9 H 2.130957 4.305034 5.011895 0.000000 10 H 1.088244 2.458242 4.305972 2.494791 0.000000 11 O 4.762823 5.913396 4.910695 4.232368 5.647297 12 S 5.156304 5.792843 4.325575 5.155514 6.113775 13 O 6.403328 6.828425 4.981135 6.445914 7.402889 14 C 3.673221 5.301171 4.656928 2.632319 4.570475 15 H 4.038079 5.929463 5.610485 2.427000 4.757372 16 H 4.604320 6.006792 4.932598 3.713246 5.562560 17 C 4.222924 4.575112 2.640283 4.659209 5.308998 18 H 4.929838 5.562702 3.717023 4.936389 6.012782 19 H 4.881884 4.766607 2.440002 5.614384 5.940195 11 12 13 14 15 11 O 0.000000 12 S 1.416915 0.000000 13 O 2.594793 1.414724 0.000000 14 C 2.599905 3.473860 4.459238 0.000000 15 H 3.087090 4.225371 5.249934 1.081512 0.000000 16 H 2.497513 3.190639 3.881325 1.080955 1.799264 17 C 3.233862 2.740182 3.178726 2.942549 4.023380 18 H 3.077239 2.747012 2.954106 2.718209 3.743935 19 H 4.002154 3.166180 3.267981 4.023039 5.103534 16 17 18 19 16 H 0.000000 17 C 2.708589 0.000000 18 H 2.108170 1.080991 0.000000 19 H 3.732618 1.080789 1.795211 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): 1.8145762 0.6414472 0.5654888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5120596456 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: "chk.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995663096666E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-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 0.000120446 -0.000111285 -0.000351824 2 6 -0.000028096 0.000045029 0.000017550 3 6 -0.000425276 0.000152637 0.000459159 4 6 -0.000651094 0.000117270 0.000512667 5 6 -0.000614649 -0.000068858 0.000334701 6 6 -0.000183698 -0.000153409 -0.000133212 7 1 0.000045258 -0.000009428 -0.000061596 8 1 0.000014935 0.000009173 -0.000005349 9 1 -0.000075165 -0.000013554 0.000046716 10 1 -0.000006102 -0.000023622 -0.000027997 11 8 0.001529932 0.000208138 -0.001104469 12 16 0.002128886 0.000214794 -0.001620610 13 8 0.000081981 -0.000987498 -0.000249694 14 6 -0.000989587 0.000226784 0.000884606 15 1 -0.000111533 0.000006114 0.000111405 16 1 -0.000077571 0.000027505 0.000068644 17 6 -0.000648460 0.000292336 0.000948940 18 1 -0.000059240 0.000038856 0.000068933 19 1 -0.000050967 0.000029021 0.000101430 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128886 RMS 0.000545907 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005304549 at pt 71 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.03816 # 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 -2.755451 -1.157821 -0.477255 2 6 0 -1.623506 -1.555250 0.136666 3 6 0 -0.680540 -0.595413 0.734112 4 6 0 -1.013240 0.846297 0.609216 5 6 0 -2.258480 1.194863 -0.092644 6 6 0 -3.081260 0.256905 -0.600939 7 1 0 -3.460713 -1.871607 -0.901771 8 1 0 -1.368336 -2.610354 0.232552 9 1 0 -2.482118 2.258661 -0.182922 10 1 0 -4.003702 0.516169 -1.116882 11 8 0 1.604281 1.192733 -0.719776 12 16 0 2.069892 -0.144473 -0.700016 13 8 0 3.231579 -0.755287 -0.173355 14 6 0 -0.212555 1.821226 1.077099 15 1 0 -0.425165 2.873909 0.949943 16 1 0 0.717591 1.644884 1.598755 17 6 0 0.437333 -1.036414 1.342739 18 1 0 1.122637 -0.402054 1.887028 19 1 0 0.696297 -2.082700 1.421464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347646 0.000000 3 C 2.467584 1.472214 0.000000 4 C 2.869183 2.522530 1.484862 0.000000 5 C 2.435165 2.831766 2.525571 1.471302 0.000000 6 C 1.457017 2.439880 2.876154 2.467502 1.347255 7 H 1.089541 2.133955 3.469027 3.957299 3.391650 8 H 2.130204 1.089747 2.187376 3.495197 3.921452 9 H 3.440014 3.922406 3.497481 2.186288 1.090794 10 H 2.183917 3.395216 3.962978 3.468611 2.134359 11 O 4.958950 4.324756 3.245252 2.955951 3.913338 12 S 4.935630 4.041228 3.134477 3.493053 4.571382 13 O 6.008238 4.930305 4.019170 4.603908 5.826693 14 C 4.213913 3.778331 2.485315 1.345547 2.438532 15 H 4.870521 4.659923 3.485396 2.138489 2.695779 16 H 4.922093 4.226026 2.778724 2.147720 3.452585 17 C 3.677090 2.443535 1.347052 2.487332 3.782371 18 H 4.604410 3.454697 2.148965 2.784449 4.230981 19 H 4.046617 2.703774 2.140130 3.487304 4.665367 6 7 8 9 10 6 C 0.000000 7 H 2.182900 0.000000 8 H 3.442381 2.492083 0.000000 9 H 2.130901 4.305057 5.012029 0.000000 10 H 1.088262 2.458167 4.305957 2.494750 0.000000 11 O 4.779559 5.922623 4.920045 4.257119 5.662588 12 S 5.167716 5.797525 4.332627 5.173320 6.123624 13 O 6.407753 6.823748 4.976470 6.459900 7.406493 14 C 3.673197 5.301271 4.657036 2.632473 4.570505 15 H 4.038413 5.929866 5.610824 2.427543 4.757796 16 H 4.603955 6.006377 4.932002 3.713385 5.562309 17 C 4.222683 4.574947 2.640122 4.659222 5.308770 18 H 4.929194 5.562741 3.717368 4.935418 6.012151 19 H 4.881988 4.766835 2.440213 5.614606 5.940312 11 12 13 14 15 11 O 0.000000 12 S 1.416088 0.000000 13 O 2.596432 1.414207 0.000000 14 C 2.631474 3.497382 4.479298 0.000000 15 H 3.119769 4.249507 5.273010 1.081440 0.000000 16 H 2.523141 3.211677 3.901452 1.080922 1.799263 17 C 3.253433 2.762907 3.191455 2.942622 4.023532 18 H 3.093663 2.767027 2.969442 2.716928 3.742426 19 H 4.017189 3.184990 3.276145 4.023088 5.103722 16 17 18 19 16 H 0.000000 17 C 2.708034 0.000000 18 H 2.106447 1.080881 0.000000 19 H 3.731859 1.080729 1.795296 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): 1.8035810 0.6379463 0.5634657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1393212150 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: "chk.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102164798063E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-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 0.000114698 -0.000104445 -0.000319739 2 6 -0.000018692 0.000045696 0.000013776 3 6 -0.000393918 0.000147505 0.000419054 4 6 -0.000611993 0.000110567 0.000473762 5 6 -0.000582400 -0.000069189 0.000313106 6 6 -0.000177780 -0.000146974 -0.000111789 7 1 0.000043173 -0.000008332 -0.000055748 8 1 0.000015168 0.000009341 -0.000005313 9 1 -0.000071309 -0.000013924 0.000043843 10 1 -0.000006704 -0.000022653 -0.000024111 11 8 0.001450863 0.000202331 -0.000987822 12 16 0.001957298 0.000177747 -0.001476701 13 8 0.000056150 -0.000922332 -0.000236208 14 6 -0.000918740 0.000213168 0.000797112 15 1 -0.000102252 0.000006449 0.000097525 16 1 -0.000073534 0.000026407 0.000065351 17 6 -0.000581110 0.000283958 0.000841351 18 1 -0.000055100 0.000036708 0.000064485 19 1 -0.000043820 0.000027973 0.000088066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957298 RMS 0.000502437 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005444647 at pt 71 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.30740 # 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 -2.753979 -1.159239 -0.481326 2 6 0 -1.623728 -1.554745 0.136777 3 6 0 -0.685377 -0.593501 0.739536 4 6 0 -1.021015 0.847891 0.615342 5 6 0 -2.265949 1.194121 -0.088573 6 6 0 -3.083754 0.254909 -0.602395 7 1 0 -3.455176 -1.873981 -0.910870 8 1 0 -1.365978 -2.609326 0.231615 9 1 0 -2.493071 2.257393 -0.176163 10 1 0 -4.005329 0.512556 -1.120727 11 8 0 1.618454 1.194619 -0.729148 12 16 0 2.079075 -0.143480 -0.707166 13 8 0 3.232453 -0.764473 -0.175463 14 6 0 -0.224485 1.823900 1.087331 15 1 0 -0.440833 2.876258 0.964430 16 1 0 0.706549 1.648619 1.607706 17 6 0 0.429891 -1.032699 1.353487 18 1 0 1.114700 -0.396119 1.895614 19 1 0 0.690103 -2.078464 1.434264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.467727 1.472349 0.000000 4 C 2.869568 2.522885 1.485157 0.000000 5 C 2.435309 2.831871 2.525780 1.471473 0.000000 6 C 1.457129 2.439856 2.876246 2.467672 1.347195 7 H 1.089515 2.133935 3.469187 3.957658 3.391708 8 H 2.130160 1.089757 2.187407 3.495511 3.921565 9 H 3.440141 3.922510 3.497694 2.186350 1.090781 10 H 2.183943 3.395154 3.963082 3.468791 2.134318 11 O 4.971945 4.338269 3.265279 2.982393 3.936867 12 S 4.943802 4.051501 3.152406 3.513175 4.588144 13 O 6.007226 4.929962 4.026891 4.617043 5.837471 14 C 4.214042 3.778449 2.485400 1.345298 2.438637 15 H 4.870944 4.660262 3.485629 2.138398 2.696192 16 H 4.921725 4.225561 2.778180 2.147191 3.452489 17 C 3.676899 2.443414 1.346720 2.487289 3.782303 18 H 4.604224 3.454694 2.148431 2.783512 4.230207 19 H 4.046747 2.703992 2.140025 3.487422 4.665521 6 7 8 9 10 6 C 0.000000 7 H 2.182954 0.000000 8 H 3.442407 2.492138 0.000000 9 H 2.130849 4.305078 5.012142 0.000000 10 H 1.088278 2.458102 4.305943 2.494710 0.000000 11 O 4.796862 5.932205 4.929493 4.282513 5.678510 12 S 5.179237 5.802074 4.339366 5.191404 6.133627 13 O 6.412167 6.818814 4.971395 6.474049 7.410116 14 C 3.673190 5.301368 4.657118 2.632645 4.570550 15 H 4.038743 5.930244 5.611109 2.428092 4.758214 16 H 4.603626 6.005988 4.931439 3.713538 5.562084 17 C 4.222453 4.574803 2.639980 4.659210 5.308552 18 H 4.928580 5.562751 3.717653 4.934511 6.011547 19 H 4.882070 4.767054 2.440420 5.614778 5.940408 11 12 13 14 15 11 O 0.000000 12 S 1.415332 0.000000 13 O 2.598000 1.413726 0.000000 14 C 2.663084 3.520965 4.499417 0.000000 15 H 3.152266 4.273522 5.295971 1.081373 0.000000 16 H 2.549231 3.233277 3.922104 1.080897 1.799274 17 C 3.272766 2.785104 3.203746 2.942653 4.023614 18 H 3.110240 2.787169 2.984950 2.715736 3.741021 19 H 4.031782 3.202987 3.283495 4.023094 5.103825 16 17 18 19 16 H 0.000000 17 C 2.707514 0.000000 18 H 2.104859 1.080786 0.000000 19 H 3.731153 1.080676 1.795386 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): 1.7928520 0.6344637 0.5614186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7699061795 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: "chk.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104558963475E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-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 0.000107475 -0.000097908 -0.000288145 2 6 -0.000009849 0.000045856 0.000009407 3 6 -0.000363351 0.000141914 0.000380690 4 6 -0.000573670 0.000104465 0.000436465 5 6 -0.000549441 -0.000068809 0.000290201 6 6 -0.000172162 -0.000140743 -0.000092212 7 1 0.000040758 -0.000007391 -0.000050030 8 1 0.000015361 0.000009478 -0.000005461 9 1 -0.000067265 -0.000014095 0.000040622 10 1 -0.000007263 -0.000021711 -0.000020566 11 8 0.001376538 0.000195578 -0.000885799 12 16 0.001801496 0.000146544 -0.001348045 13 8 0.000032546 -0.000860732 -0.000222828 14 6 -0.000855824 0.000200392 0.000722519 15 1 -0.000094295 0.000006510 0.000086137 16 1 -0.000069869 0.000025311 0.000062179 17 6 -0.000522077 0.000273928 0.000747928 18 1 -0.000051340 0.000034545 0.000060236 19 1 -0.000037769 0.000026869 0.000076703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801496 RMS 0.000463227 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005627762 at pt 71 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.57665 # 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 -2.752498 -1.160681 -0.485289 2 6 0 -1.623843 -1.554196 0.136837 3 6 0 -0.690208 -0.591502 0.744869 4 6 0 -1.028916 0.849502 0.621443 5 6 0 -2.273556 1.193327 -0.084491 6 6 0 -3.086377 0.252831 -0.603707 7 1 0 -3.449594 -1.876414 -0.919768 8 1 0 -1.363399 -2.608224 0.230565 9 1 0 -2.504243 2.256035 -0.169410 10 1 0 -4.007157 0.508808 -1.124307 11 8 0 1.633011 1.196616 -0.738270 12 16 0 2.088218 -0.142567 -0.714257 13 8 0 3.233167 -0.773791 -0.177594 14 6 0 -0.236524 1.826645 1.097415 15 1 0 -0.456509 2.878630 0.978381 16 1 0 0.695151 1.652536 1.616996 17 6 0 0.422649 -1.028827 1.363864 18 1 0 1.106667 -0.390110 1.904310 19 1 0 0.684303 -2.074049 1.446373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347501 0.000000 3 C 2.467853 1.472466 0.000000 4 C 2.869918 2.523201 1.485413 0.000000 5 C 2.435442 2.831960 2.525954 1.471627 0.000000 6 C 1.457228 2.439828 2.876314 2.467824 1.347144 7 H 1.089490 2.133918 3.469326 3.957983 3.391764 8 H 2.130123 1.089766 2.187432 3.495788 3.921662 9 H 3.440256 3.922596 3.497871 2.186407 1.090769 10 H 2.183965 3.395093 3.963162 3.468953 2.134282 11 O 4.985333 4.351997 3.285485 3.009180 3.960897 12 S 4.951921 4.061583 3.170211 3.533386 4.605029 13 O 6.006043 4.929345 4.034481 4.630215 5.848267 14 C 4.214167 3.778552 2.485469 1.345082 2.438748 15 H 4.871338 4.660559 3.485823 2.138321 2.696591 16 H 4.921390 4.225131 2.777685 2.146718 3.452412 17 C 3.676726 2.443305 1.346424 2.487238 3.782224 18 H 4.604034 3.454670 2.147935 2.782643 4.229481 19 H 4.046871 2.704195 2.139937 3.487517 4.665642 6 7 8 9 10 6 C 0.000000 7 H 2.183004 0.000000 8 H 3.442426 2.492192 0.000000 9 H 2.130803 4.305097 5.012237 0.000000 10 H 1.088294 2.458047 4.305928 2.494671 0.000000 11 O 4.814713 5.942165 4.939020 4.308462 5.695051 12 S 5.190857 5.806533 4.345781 5.209688 6.143780 13 O 6.416554 6.813655 4.965899 6.488282 7.413746 14 C 3.673197 5.301462 4.657182 2.632827 4.570604 15 H 4.039063 5.930596 5.611350 2.428634 4.758619 16 H 4.603330 6.005628 4.930912 3.713702 5.561885 17 C 4.222233 4.574674 2.639854 4.659179 5.308343 18 H 4.927996 5.562736 3.717886 4.933668 6.010971 19 H 4.882134 4.767262 2.440618 5.614910 5.940483 11 12 13 14 15 11 O 0.000000 12 S 1.414639 0.000000 13 O 2.599493 1.413280 0.000000 14 C 2.694780 3.544626 4.519588 0.000000 15 H 3.184675 4.297475 5.318851 1.081312 0.000000 16 H 2.575796 3.255422 3.943241 1.080877 1.799293 17 C 3.291890 2.806806 3.215610 2.942656 4.023648 18 H 3.126974 2.807421 3.000590 2.714635 3.739723 19 H 4.045981 3.220236 3.290083 4.023072 5.103871 16 17 18 19 16 H 0.000000 17 C 2.707036 0.000000 18 H 2.103402 1.080705 0.000000 19 H 3.730505 1.080629 1.795480 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): 1.7823810 0.6310028 0.5593508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4039314010 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: "chk.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106769197335E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-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 0.000099488 -0.000091710 -0.000258013 2 6 -0.000001897 0.000045585 0.000005187 3 6 -0.000334321 0.000135972 0.000344985 4 6 -0.000536702 0.000098788 0.000401472 5 6 -0.000516443 -0.000067848 0.000266989 6 6 -0.000166546 -0.000134752 -0.000074894 7 1 0.000038169 -0.000006590 -0.000044623 8 1 0.000015461 0.000009589 -0.000005663 9 1 -0.000063149 -0.000014079 0.000037248 10 1 -0.000007718 -0.000020793 -0.000017426 11 8 0.001306312 0.000188127 -0.000796579 12 16 0.001660717 0.000120929 -0.001233567 13 8 0.000010902 -0.000802827 -0.000209849 14 6 -0.000799367 0.000188038 0.000658570 15 1 -0.000087354 0.000006352 0.000076712 16 1 -0.000066515 0.000024171 0.000059144 17 6 -0.000470436 0.000262880 0.000667020 18 1 -0.000047938 0.000032416 0.000056214 19 1 -0.000032664 0.000025751 0.000067073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660717 RMS 0.000427911 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005843303 at pt 71 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.84589 # 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 -2.751025 -1.162145 -0.489119 2 6 0 -1.623850 -1.553606 0.136842 3 6 0 -0.695013 -0.589426 0.750093 4 6 0 -1.036916 0.851125 0.627499 5 6 0 -2.281264 1.192485 -0.080433 6 6 0 -3.089121 0.250676 -0.604875 7 1 0 -3.444007 -1.878899 -0.928408 8 1 0 -1.360601 -2.607051 0.229391 9 1 0 -2.515568 2.254595 -0.162737 10 1 0 -4.009179 0.504933 -1.127623 11 8 0 1.647933 1.198719 -0.747156 12 16 0 2.097319 -0.141724 -0.721295 13 8 0 3.233709 -0.783223 -0.179739 14 6 0 -0.248675 1.829450 1.107386 15 1 0 -0.472225 2.881021 0.991893 16 1 0 0.683410 1.656614 1.626623 17 6 0 0.415594 -1.024820 1.373898 18 1 0 1.098551 -0.384039 1.913102 19 1 0 0.678866 -2.069477 1.457852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347440 0.000000 3 C 2.467963 1.472569 0.000000 4 C 2.870237 2.523483 1.485636 0.000000 5 C 2.435566 2.832035 2.526098 1.471767 0.000000 6 C 1.457317 2.439796 2.876363 2.467961 1.347099 7 H 1.089465 2.133904 3.469449 3.958278 3.391818 8 H 2.130091 1.089775 2.187453 3.496032 3.921745 9 H 3.440360 3.922666 3.498019 2.186461 1.090757 10 H 2.183984 3.395033 3.963223 3.469099 2.134250 11 O 4.999109 4.365926 3.305845 3.036266 3.985367 12 S 4.960000 4.071475 3.187874 3.553649 4.621992 13 O 6.004693 4.928447 4.041906 4.643379 5.859029 14 C 4.214288 3.778642 2.485525 1.344892 2.438864 15 H 4.871705 4.660823 3.485986 2.138255 2.696972 16 H 4.921088 4.224737 2.777237 2.146295 3.452354 17 C 3.676570 2.443205 1.346161 2.487181 3.782138 18 H 4.603841 3.454627 2.147474 2.781838 4.228801 19 H 4.046986 2.704383 2.139864 3.487594 4.665736 6 7 8 9 10 6 C 0.000000 7 H 2.183050 0.000000 8 H 3.442439 2.492245 0.000000 9 H 2.130760 4.305115 5.012316 0.000000 10 H 1.088309 2.457999 4.305914 2.494633 0.000000 11 O 4.833085 5.952515 4.948616 4.334877 5.712181 12 S 5.202566 5.810935 4.351879 5.228102 6.154070 13 O 6.420894 6.808297 4.959982 6.502524 7.417362 14 C 3.673214 5.301552 4.657231 2.633014 4.570667 15 H 4.039372 5.930925 5.611555 2.429163 4.759011 16 H 4.603068 6.005298 4.930423 3.713873 5.561711 17 C 4.222021 4.574558 2.639738 4.659133 5.308142 18 H 4.927441 5.562699 3.718076 4.932885 6.010423 19 H 4.882180 4.767456 2.440805 5.615008 5.940541 11 12 13 14 15 11 O 0.000000 12 S 1.414003 0.000000 13 O 2.600912 1.412865 0.000000 14 C 2.726585 3.568373 4.539797 0.000000 15 H 3.217063 4.321406 5.341662 1.081255 0.000000 16 H 2.602844 3.278090 3.964817 1.080862 1.799318 17 C 3.310839 2.828054 3.227062 2.942642 4.023648 18 H 3.143869 2.827773 3.016328 2.713620 3.738526 19 H 4.059834 3.236808 3.295964 4.023033 5.103877 16 17 18 19 16 H 0.000000 17 C 2.706600 0.000000 18 H 2.102065 1.080635 0.000000 19 H 3.729914 1.080587 1.795575 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): 1.7721569 0.6275665 0.5572655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0415175478 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: "chk.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108813716840E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-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 0.000091335 -0.000085885 -0.000230003 2 6 0.000004865 0.000044936 0.000001668 3 6 -0.000307290 0.000129758 0.000312519 4 6 -0.000501438 0.000093403 0.000369148 5 6 -0.000483957 -0.000066454 0.000244258 6 6 -0.000160627 -0.000128942 -0.000060095 7 1 0.000035543 -0.000005907 -0.000039636 8 1 0.000015432 0.000009664 -0.000005815 9 1 -0.000059062 -0.000013907 0.000033880 10 1 -0.000008028 -0.000019894 -0.000014718 11 8 0.001239634 0.000180218 -0.000718334 12 16 0.001533814 0.000100414 -0.001132066 13 8 -0.000009000 -0.000748483 -0.000197494 14 6 -0.000748103 0.000175909 0.000603229 15 1 -0.000081192 0.000006034 0.000068814 16 1 -0.000063400 0.000022972 0.000056210 17 6 -0.000425294 0.000251197 0.000597077 18 1 -0.000044866 0.000030332 0.000052436 19 1 -0.000028368 0.000024636 0.000058922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533814 RMS 0.000396087 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006090715 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.11514 # 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 -2.749570 -1.163629 -0.492800 2 6 0 -1.623755 -1.552980 0.136798 3 6 0 -0.699782 -0.587283 0.755205 4 6 0 -1.044993 0.852756 0.633500 5 6 0 -2.289043 1.191597 -0.076428 6 6 0 -3.091974 0.248451 -0.605906 7 1 0 -3.438446 -1.881430 -0.936755 8 1 0 -1.357599 -2.605812 0.228103 9 1 0 -2.526988 2.253077 -0.156201 10 1 0 -4.011377 0.500942 -1.130687 11 8 0 1.663196 1.200921 -0.755817 12 16 0 2.106376 -0.140937 -0.728291 13 8 0 3.234066 -0.792750 -0.181891 14 6 0 -0.260936 1.832302 1.117269 15 1 0 -0.487993 2.883420 1.005039 16 1 0 0.671346 1.660824 1.636578 17 6 0 0.408711 -1.020699 1.383620 18 1 0 1.090361 -0.377920 1.921980 19 1 0 0.673757 -2.064772 1.468766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347385 0.000000 3 C 2.468060 1.472659 0.000000 4 C 2.870530 2.523736 1.485831 0.000000 5 C 2.435680 2.832097 2.526218 1.471894 0.000000 6 C 1.457396 2.439760 2.876396 2.468085 1.347059 7 H 1.089442 2.133893 3.469557 3.958547 3.391870 8 H 2.130064 1.089784 2.187469 3.496250 3.921816 9 H 3.440454 3.922723 3.498141 2.186513 1.090744 10 H 2.184000 3.394975 3.963267 3.469232 2.134222 11 O 5.013260 4.380043 3.326338 3.063610 4.010218 12 S 4.968054 4.081191 3.205388 3.573937 4.638996 13 O 6.003175 4.927265 4.049140 4.656490 5.869710 14 C 4.214407 3.778721 2.485572 1.344726 2.438982 15 H 4.872049 4.661056 3.486122 2.138197 2.697336 16 H 4.920818 4.224378 2.776832 2.145916 3.452313 17 C 3.676427 2.443114 1.345924 2.487120 3.782046 18 H 4.603647 3.454572 2.147047 2.781093 4.228166 19 H 4.047093 2.704558 2.139803 3.487655 4.665806 6 7 8 9 10 6 C 0.000000 7 H 2.183093 0.000000 8 H 3.442447 2.492297 0.000000 9 H 2.130721 4.305133 5.012381 0.000000 10 H 1.088324 2.457957 4.305899 2.494597 0.000000 11 O 4.851939 5.963252 4.958278 4.361676 5.729859 12 S 5.214350 5.815310 4.357686 5.246586 6.164482 13 O 6.425160 6.802754 4.953654 6.516707 7.420937 14 C 3.673240 5.301640 4.657268 2.633205 4.570737 15 H 4.039669 5.931234 5.611730 2.429673 4.759388 16 H 4.602837 6.004998 4.929970 3.714049 5.561563 17 C 4.221818 4.574452 2.639632 4.659076 5.307948 18 H 4.926913 5.562643 3.718230 4.932159 6.009901 19 H 4.882212 4.767637 2.440980 5.615079 5.940584 11 12 13 14 15 11 O 0.000000 12 S 1.413418 0.000000 13 O 2.602259 1.412479 0.000000 14 C 2.758510 3.592204 4.560017 0.000000 15 H 3.249466 4.345333 5.364397 1.081203 0.000000 16 H 2.630368 3.301252 3.986777 1.080850 1.799347 17 C 3.329643 2.848897 3.238120 2.942615 4.023624 18 H 3.160929 2.848224 3.032132 2.712682 3.737421 19 H 4.073391 3.252783 3.301195 4.022982 5.103852 16 17 18 19 16 H 0.000000 17 C 2.706202 0.000000 18 H 2.100834 1.080576 0.000000 19 H 3.729374 1.080550 1.795670 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): 1.7621656 0.6241572 0.5551665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6827743510 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: "chk.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110708562900E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-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 0.000083448 -0.000080425 -0.000204484 2 6 0.000010291 0.000043953 -0.000000822 3 6 -0.000282508 0.000123321 0.000283547 4 6 -0.000468069 0.000088187 0.000339649 5 6 -0.000452360 -0.000064764 0.000222525 6 6 -0.000154204 -0.000123261 -0.000047871 7 1 0.000032982 -0.000005314 -0.000035122 8 1 0.000015250 0.000009698 -0.000005852 9 1 -0.000055073 -0.000013611 0.000030635 10 1 -0.000008162 -0.000019006 -0.000012443 11 8 0.001176057 0.000172056 -0.000649302 12 16 0.001419481 0.000084402 -0.001042307 13 8 -0.000027361 -0.000697424 -0.000185932 14 6 -0.000700969 0.000163944 0.000554709 15 1 -0.000075629 0.000005607 0.000062093 16 1 -0.000060460 0.000021719 0.000053331 17 6 -0.000385868 0.000239088 0.000536714 18 1 -0.000042086 0.000028300 0.000048906 19 1 -0.000024759 0.000023528 0.000052026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419481 RMS 0.000367350 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 35 Maximum DWI gradient std dev = 0.006371551 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.38438 # 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 -2.748140 -1.165132 -0.496323 2 6 0 -1.623569 -1.552322 0.136714 3 6 0 -0.704512 -0.585085 0.760209 4 6 0 -1.053127 0.854388 0.639440 5 6 0 -2.296864 1.190665 -0.072496 6 6 0 -3.094919 0.246161 -0.606814 7 1 0 -3.432930 -1.884001 -0.944794 8 1 0 -1.354418 -2.604513 0.226721 9 1 0 -2.538455 2.251489 -0.149841 10 1 0 -4.013727 0.496846 -1.133529 11 8 0 1.678775 1.203218 -0.764264 12 16 0 2.115392 -0.140194 -0.735257 13 8 0 3.234226 -0.802356 -0.184045 14 6 0 -0.273296 1.835185 1.127082 15 1 0 -0.503811 2.885818 1.017872 16 1 0 0.658985 1.665139 1.646842 17 6 0 0.401981 -1.016484 1.393066 18 1 0 1.082104 -0.371766 1.930938 19 1 0 0.668941 -2.059955 1.479181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347335 0.000000 3 C 2.468145 1.472739 0.000000 4 C 2.870799 2.523964 1.486002 0.000000 5 C 2.435787 2.832150 2.526316 1.472011 0.000000 6 C 1.457468 2.439723 2.876416 2.468198 1.347025 7 H 1.089420 2.133884 3.469652 3.958792 3.391920 8 H 2.130040 1.089793 2.187482 3.496443 3.921876 9 H 3.440540 3.922768 3.498241 2.186562 1.090732 10 H 2.184014 3.394918 3.963297 3.469353 2.134197 11 O 5.027767 4.394342 3.346954 3.091173 4.035394 12 S 4.976095 4.090754 3.222764 3.594231 4.656011 13 O 6.001484 4.925800 4.056165 4.669510 5.880266 14 C 4.214523 3.778793 2.485609 1.344580 2.439102 15 H 4.872371 4.661265 3.486236 2.138146 2.697682 16 H 4.920579 4.224050 2.776464 2.145578 3.452288 17 C 3.676295 2.443030 1.345711 2.487057 3.781949 18 H 4.603455 3.454507 2.146651 2.780402 4.227572 19 H 4.047192 2.704720 2.139751 3.487704 4.665858 6 7 8 9 10 6 C 0.000000 7 H 2.183133 0.000000 8 H 3.442451 2.492348 0.000000 9 H 2.130685 4.305149 5.012435 0.000000 10 H 1.088339 2.457922 4.305884 2.494562 0.000000 11 O 4.871232 5.974365 4.968010 4.388783 5.748034 12 S 5.226194 5.819677 4.363239 5.265087 6.174993 13 O 6.429323 6.797033 4.946933 6.530772 7.424437 14 C 3.673275 5.301727 4.657295 2.633398 4.570814 15 H 4.039955 5.931524 5.611880 2.430165 4.759751 16 H 4.602637 6.004727 4.929551 3.714230 5.561440 17 C 4.221623 4.574354 2.639533 4.659009 5.307761 18 H 4.926413 5.562574 3.718354 4.931486 6.009405 19 H 4.882232 4.767805 2.441143 5.615127 5.940612 11 12 13 14 15 11 O 0.000000 12 S 1.412880 0.000000 13 O 2.603538 1.412120 0.000000 14 C 2.790547 3.616111 4.580217 0.000000 15 H 3.281895 4.369260 5.387036 1.081154 0.000000 16 H 2.658340 3.324867 4.009058 1.080840 1.799377 17 C 3.348335 2.869393 3.248806 2.942577 4.023579 18 H 3.178161 2.868781 3.047981 2.711813 3.736399 19 H 4.086699 3.268247 3.305837 4.022923 5.103806 16 17 18 19 16 H 0.000000 17 C 2.705837 0.000000 18 H 2.099696 1.080525 0.000000 19 H 3.728879 1.080517 1.795765 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): 1.7523906 0.6207769 0.5530573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3277914954 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: "chk.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112467702742E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-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 0.000076119 -0.000075328 -0.000181580 2 6 0.000014322 0.000042672 -0.000002155 3 6 -0.000260036 0.000116681 0.000258096 4 6 -0.000436640 0.000083066 0.000312897 5 6 -0.000421938 -0.000062898 0.000202123 6 6 -0.000147155 -0.000117640 -0.000038121 7 1 0.000030555 -0.000004787 -0.000031094 8 1 0.000014907 0.000009678 -0.000005740 9 1 -0.000051230 -0.000013228 0.000027578 10 1 -0.000008111 -0.000018120 -0.000010585 11 8 0.001115203 0.000163806 -0.000587875 12 16 0.001316393 0.000072303 -0.000963060 13 8 -0.000044339 -0.000649335 -0.000175293 14 6 -0.000657112 0.000152157 0.000511526 15 1 -0.000070519 0.000005116 0.000056268 16 1 -0.000057632 0.000020423 0.000050459 17 6 -0.000351467 0.000226691 0.000484715 18 1 -0.000039572 0.000026317 0.000045634 19 1 -0.000021746 0.000022426 0.000046206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316393 RMS 0.000341316 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006696908 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.65363 # 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 -2.746737 -1.166652 -0.499691 2 6 0 -1.623305 -1.551639 0.136610 3 6 0 -0.709204 -0.582846 0.765120 4 6 0 -1.061304 0.856015 0.645318 5 6 0 -2.304701 1.189692 -0.068652 6 6 0 -3.097935 0.243813 -0.607620 7 1 0 -3.427469 -1.886605 -0.952527 8 1 0 -1.351086 -2.603163 0.225279 9 1 0 -2.549926 2.249835 -0.143684 10 1 0 -4.016196 0.492659 -1.136186 11 8 0 1.694643 1.205605 -0.772499 12 16 0 2.124369 -0.139477 -0.742211 13 8 0 3.234174 -0.812026 -0.186199 14 6 0 -0.285739 1.838085 1.136832 15 1 0 -0.519667 2.888204 1.030426 16 1 0 0.646363 1.669530 1.657383 17 6 0 0.395383 -1.012196 1.402275 18 1 0 1.073783 -0.365596 1.939979 19 1 0 0.664377 -2.055050 1.489166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468221 1.472809 0.000000 4 C 2.871047 2.524168 1.486151 0.000000 5 C 2.435887 2.832194 2.526396 1.472117 0.000000 6 C 1.457532 2.439683 2.876424 2.468301 1.346995 7 H 1.089399 2.133877 3.469736 3.959017 3.391968 8 H 2.130020 1.089802 2.187492 3.496615 3.921929 9 H 3.440619 3.922804 3.498323 2.186608 1.090719 10 H 2.184025 3.394862 3.963316 3.469463 2.134175 11 O 5.042607 4.408816 3.367686 3.118920 4.060838 12 S 4.984132 4.100194 3.240024 3.614519 4.673011 13 O 5.999611 4.924057 4.062974 4.682404 5.890656 14 C 4.214636 3.778856 2.485638 1.344451 2.439223 15 H 4.872674 4.661451 3.486330 2.138100 2.698010 16 H 4.920368 4.223751 2.776129 2.145276 3.452277 17 C 3.676173 2.442951 1.345519 2.486992 3.781850 18 H 4.603265 3.454435 2.146284 2.779762 4.227017 19 H 4.047283 2.704870 2.139709 3.487743 4.665894 6 7 8 9 10 6 C 0.000000 7 H 2.183171 0.000000 8 H 3.442451 2.492399 0.000000 9 H 2.130651 4.305165 5.012478 0.000000 10 H 1.088352 2.457891 4.305870 2.494530 0.000000 11 O 4.890914 5.985834 4.977825 4.416129 5.766650 12 S 5.238080 5.824053 4.368589 5.283567 6.185576 13 O 6.433350 6.791132 4.939848 6.544664 7.427823 14 C 3.673317 5.301812 4.657314 2.633591 4.570897 15 H 4.040231 5.931797 5.612007 2.430638 4.760101 16 H 4.602464 6.004485 4.929161 3.714412 5.561341 17 C 4.221434 4.574263 2.639441 4.658935 5.307580 18 H 4.925938 5.562494 3.718453 4.930862 6.008934 19 H 4.882240 4.767960 2.441296 5.615156 5.940628 11 12 13 14 15 11 O 0.000000 12 S 1.412384 0.000000 13 O 2.604753 1.411786 0.000000 14 C 2.822674 3.640079 4.600357 0.000000 15 H 3.314340 4.393179 5.409547 1.081108 0.000000 16 H 2.686717 3.348890 4.031586 1.080832 1.799408 17 C 3.366951 2.889611 3.259149 2.942530 4.023519 18 H 3.195572 2.889464 3.063858 2.711006 3.735450 19 H 4.099811 3.283297 3.309957 4.022855 5.103740 16 17 18 19 16 H 0.000000 17 C 2.705498 0.000000 18 H 2.098639 1.080483 0.000000 19 H 3.728420 1.080488 1.795857 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): 1.7428131 0.6174271 0.5509415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9766296678 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: "chk.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114103210039E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-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 0.000069498 -0.000070579 -0.000161249 2 6 0.000017010 0.000041123 -0.000002349 3 6 -0.000239838 0.000109867 0.000236008 4 6 -0.000407111 0.000077959 0.000288701 5 6 -0.000392835 -0.000060954 0.000183194 6 6 -0.000139485 -0.000112030 -0.000030629 7 1 0.000028306 -0.000004306 -0.000027530 8 1 0.000014413 0.000009596 -0.000005473 9 1 -0.000047559 -0.000012791 0.000024752 10 1 -0.000007885 -0.000017234 -0.000009097 11 8 0.001056758 0.000155651 -0.000532642 12 16 0.001223334 0.000063500 -0.000893116 13 8 -0.000060082 -0.000603906 -0.000165679 14 6 -0.000615838 0.000140606 0.000472464 15 1 -0.000065765 0.000004593 0.000051133 16 1 -0.000054866 0.000019105 0.000047556 17 6 -0.000321517 0.000214086 0.000440028 18 1 -0.000037292 0.000024392 0.000042623 19 1 -0.000019246 0.000021322 0.000041306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223334 RMS 0.000317636 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 37 Maximum DWI gradient std dev = 0.007076386 at pt 71 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.92288 # 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 -2.745360 -1.168187 -0.502908 2 6 0 -1.622981 -1.550936 0.136505 3 6 0 -0.713863 -0.580578 0.769956 4 6 0 -1.069508 0.857627 0.651137 5 6 0 -2.312532 1.188679 -0.064903 6 6 0 -3.101000 0.241413 -0.608345 7 1 0 -3.422067 -1.889236 -0.959966 8 1 0 -1.347638 -2.601769 0.223815 9 1 0 -2.561368 2.248121 -0.137742 10 1 0 -4.018750 0.488392 -1.138700 11 8 0 1.710775 1.208080 -0.780521 12 16 0 2.133314 -0.138772 -0.749172 13 8 0 3.233900 -0.821745 -0.188354 14 6 0 -0.298243 1.840985 1.146517 15 1 0 -0.535538 2.890565 1.042715 16 1 0 0.633517 1.673968 1.668159 17 6 0 0.388892 -1.007857 1.411294 18 1 0 1.065395 -0.359427 1.949112 19 1 0 0.660021 -2.050081 1.498794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.468289 1.472871 0.000000 4 C 2.871276 2.524352 1.486283 0.000000 5 C 2.435981 2.832231 2.526461 1.472215 0.000000 6 C 1.457590 2.439643 2.876423 2.468395 1.346968 7 H 1.089379 2.133871 3.469810 3.959223 3.392015 8 H 2.130003 1.089811 2.187500 3.496768 3.921974 9 H 3.440691 3.922832 3.498389 2.186652 1.090707 10 H 2.184035 3.394808 3.963325 3.469565 2.134156 11 O 5.057752 4.423464 3.388532 3.146814 4.086501 12 S 4.992175 4.109547 3.257202 3.634797 4.689979 13 O 5.997543 4.922046 4.069564 4.695142 5.900843 14 C 4.214748 3.778912 2.485660 1.344337 2.439344 15 H 4.872959 4.661617 3.486406 2.138058 2.698322 16 H 4.920183 4.223477 2.775821 2.145005 3.452278 17 C 3.676060 2.442878 1.345344 2.486926 3.781748 18 H 4.603081 3.454360 2.145944 2.779167 4.226497 19 H 4.047366 2.705009 2.139673 3.487773 4.665918 6 7 8 9 10 6 C 0.000000 7 H 2.183206 0.000000 8 H 3.442449 2.492448 0.000000 9 H 2.130621 4.305180 5.012514 0.000000 10 H 1.088366 2.457864 4.305855 2.494499 0.000000 11 O 4.910934 5.997636 4.987738 4.443654 5.785646 12 S 5.249993 5.828449 4.373795 5.301995 6.196206 13 O 6.437209 6.785043 4.932429 6.558336 7.431053 14 C 3.673366 5.301895 4.657324 2.633783 4.570984 15 H 4.040495 5.932055 5.612115 2.431091 4.760438 16 H 4.602316 6.004268 4.928797 3.714597 5.561263 17 C 4.221252 4.574179 2.639356 4.658856 5.307404 18 H 4.925489 5.562406 3.718531 4.930281 6.008487 19 H 4.882240 4.768104 2.441439 5.615170 5.940633 11 12 13 14 15 11 O 0.000000 12 S 1.411925 0.000000 13 O 2.605909 1.411473 0.000000 14 C 2.854855 3.664088 4.620394 0.000000 15 H 3.346769 4.417070 5.431890 1.081065 0.000000 16 H 2.715433 3.373263 4.054283 1.080826 1.799438 17 C 3.385529 2.909627 3.269186 2.942475 4.023445 18 H 3.213174 2.910304 3.079758 2.710254 3.734566 19 H 4.112782 3.298037 3.313628 4.022780 5.103660 16 17 18 19 16 H 0.000000 17 C 2.705181 0.000000 18 H 2.097653 1.080447 0.000000 19 H 3.727992 1.080462 1.795947 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): 1.7334131 0.6141089 0.5488224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6293168600 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: "chk.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115625500998E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-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 0.000063625 -0.000066147 -0.000143344 2 6 0.000018476 0.000039327 -0.000001510 3 6 -0.000221774 0.000102898 0.000216993 4 6 -0.000379389 0.000072835 0.000266794 5 6 -0.000365128 -0.000058997 0.000165751 6 6 -0.000131278 -0.000106435 -0.000025072 7 1 0.000026251 -0.000003854 -0.000024397 8 1 0.000013791 0.000009445 -0.000005065 9 1 -0.000044072 -0.000012325 0.000022165 10 1 -0.000007504 -0.000016345 -0.000007934 11 8 0.001000507 0.000147698 -0.000482415 12 16 0.001139169 0.000057512 -0.000831348 13 8 -0.000074684 -0.000560894 -0.000157148 14 6 -0.000576617 0.000129360 0.000436551 15 1 -0.000061280 0.000004066 0.000046515 16 1 -0.000052128 0.000017784 0.000044616 17 6 -0.000295538 0.000201341 0.000401762 18 1 -0.000035232 0.000022522 0.000039885 19 1 -0.000017194 0.000020209 0.000037201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139169 RMS 0.000296004 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007529930 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.19213 # 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 -2.744008 -1.169736 -0.505984 2 6 0 -1.622611 -1.550221 0.136420 3 6 0 -0.718500 -0.578296 0.774744 4 6 0 -1.077730 0.859218 0.656901 5 6 0 -2.320340 1.187626 -0.061257 6 6 0 -3.104093 0.238967 -0.609014 7 1 0 -3.416720 -1.891888 -0.967131 8 1 0 -1.344109 -2.600343 0.222370 9 1 0 -2.572753 2.246349 -0.132024 10 1 0 -4.021353 0.484059 -1.141116 11 8 0 1.727145 1.210644 -0.788323 12 16 0 2.142235 -0.138059 -0.756161 13 8 0 3.233389 -0.831498 -0.190515 14 6 0 -0.310784 1.843870 1.156126 15 1 0 -0.551393 2.892890 1.054739 16 1 0 0.620495 1.678429 1.679118 17 6 0 0.382480 -1.003489 1.420170 18 1 0 1.056932 -0.353278 1.958353 19 1 0 0.655826 -2.045070 1.508143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468349 1.472926 0.000000 4 C 2.871487 2.524518 1.486398 0.000000 5 C 2.436069 2.832262 2.526513 1.472305 0.000000 6 C 1.457643 2.439602 2.876414 2.468481 1.346945 7 H 1.089359 2.133867 3.469877 3.959412 3.392060 8 H 2.129989 1.089820 2.187505 3.496904 3.922012 9 H 3.440758 3.922854 3.498443 2.186694 1.090695 10 H 2.184042 3.394754 3.963326 3.469658 2.134139 11 O 5.073177 4.438287 3.409496 3.174821 4.112333 12 S 5.000232 4.118856 3.274338 3.655062 4.706900 13 O 5.995265 4.919775 4.075937 4.707694 5.910793 14 C 4.214856 3.778961 2.485674 1.344236 2.439465 15 H 4.873228 4.661765 3.486467 2.138020 2.698619 16 H 4.920020 4.223224 2.775537 2.144761 3.452289 17 C 3.675953 2.442810 1.345184 2.486859 3.781645 18 H 4.602901 3.454282 2.145628 2.778615 4.226011 19 H 4.047442 2.705139 2.139643 3.487795 4.665930 6 7 8 9 10 6 C 0.000000 7 H 2.183238 0.000000 8 H 3.442445 2.492496 0.000000 9 H 2.130593 4.305194 5.012543 0.000000 10 H 1.088379 2.457840 4.305841 2.494469 0.000000 11 O 4.931244 6.009744 4.997772 4.471301 5.804964 12 S 5.261916 5.832874 4.378923 5.320344 6.206854 13 O 6.440863 6.778755 4.924711 6.571746 7.434085 14 C 3.673419 5.301976 4.657327 2.633974 4.571075 15 H 4.040750 5.932299 5.612205 2.431526 4.760763 16 H 4.602190 6.004074 4.928455 3.714781 5.561204 17 C 4.221075 4.574099 2.639276 4.658772 5.307233 18 H 4.925064 5.562314 3.718593 4.929741 6.008062 19 H 4.882230 4.768237 2.441573 5.615171 5.940629 11 12 13 14 15 11 O 0.000000 12 S 1.411500 0.000000 13 O 2.607008 1.411181 0.000000 14 C 2.887041 3.688114 4.640280 0.000000 15 H 3.379136 4.440906 5.454017 1.081025 0.000000 16 H 2.744405 3.397926 4.077067 1.080820 1.799468 17 C 3.404108 2.929527 3.278959 2.942412 4.023360 18 H 3.230985 2.931346 3.095689 2.709552 3.733742 19 H 4.125670 3.312579 3.316930 4.022699 5.103568 16 17 18 19 16 H 0.000000 17 C 2.704882 0.000000 18 H 2.096731 1.080417 0.000000 19 H 3.727590 1.080439 1.796033 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): 1.7241696 0.6108228 0.5467029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2858469138 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: "chk.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117043601859E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-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 0.000058467 -0.000062026 -0.000127620 2 6 0.000018890 0.000037314 0.000000161 3 6 -0.000205674 0.000095787 0.000200747 4 6 -0.000353351 0.000067666 0.000246817 5 6 -0.000338855 -0.000057086 0.000149776 6 6 -0.000122661 -0.000100849 -0.000021128 7 1 0.000024393 -0.000003421 -0.000021650 8 1 0.000013063 0.000009226 -0.000004544 9 1 -0.000040776 -0.000011845 0.000019817 10 1 -0.000006997 -0.000015457 -0.000007034 11 8 0.000946290 0.000140089 -0.000436235 12 16 0.001062985 0.000053833 -0.000776685 13 8 -0.000088277 -0.000520079 -0.000149757 14 6 -0.000539057 0.000118501 0.000403056 15 1 -0.000057013 0.000003562 0.000042301 16 1 -0.000049386 0.000016475 0.000041636 17 6 -0.000273124 0.000188519 0.000369144 18 1 -0.000033376 0.000020706 0.000037411 19 1 -0.000015541 0.000019086 0.000033787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062985 RMS 0.000276168 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008061728 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.46138 # 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 -2.742676 -1.171298 -0.508929 2 6 0 -1.622216 -1.549503 0.136379 3 6 0 -0.723127 -0.576014 0.779509 4 6 0 -1.085956 0.860777 0.662612 5 6 0 -2.328105 1.186534 -0.057714 6 6 0 -3.107192 0.236482 -0.609647 7 1 0 -3.411425 -1.894555 -0.974048 8 1 0 -1.340536 -2.598896 0.220985 9 1 0 -2.584054 2.244525 -0.126529 10 1 0 -4.023970 0.479673 -1.143474 11 8 0 1.743728 1.213297 -0.795889 12 16 0 2.151142 -0.137320 -0.763203 13 8 0 3.232630 -0.841275 -0.192688 14 6 0 -0.323331 1.846727 1.165640 15 1 0 -0.567195 2.895169 1.066486 16 1 0 0.607345 1.682887 1.690196 17 6 0 0.376112 -0.999116 1.428960 18 1 0 1.048378 -0.347171 1.967729 19 1 0 0.651738 -2.040045 1.517296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347180 0.000000 3 C 2.468403 1.472976 0.000000 4 C 2.871682 2.524668 1.486499 0.000000 5 C 2.436152 2.832288 2.526554 1.472388 0.000000 6 C 1.457690 2.439560 2.876399 2.468560 1.346925 7 H 1.089340 2.133864 3.469936 3.959585 3.392102 8 H 2.129977 1.089828 2.187508 3.497024 3.922046 9 H 3.440819 3.922869 3.498485 2.186733 1.090683 10 H 2.184049 3.394702 3.963320 3.469743 2.134124 11 O 5.088856 4.453287 3.430581 3.202905 4.138290 12 S 5.008315 4.128164 3.291479 3.675316 4.723765 13 O 5.992762 4.917255 4.082099 4.720031 5.920473 14 C 4.214960 3.779003 2.485681 1.344147 2.439584 15 H 4.873480 4.661897 3.486515 2.137985 2.698901 16 H 4.919875 4.222989 2.775274 2.144542 3.452308 17 C 3.675854 2.442746 1.345038 2.486792 3.781542 18 H 4.602729 3.454203 2.145336 2.778101 4.225555 19 H 4.047512 2.705259 2.139618 3.487811 4.665933 6 7 8 9 10 6 C 0.000000 7 H 2.183269 0.000000 8 H 3.442439 2.492544 0.000000 9 H 2.130567 4.305208 5.012566 0.000000 10 H 1.088391 2.457819 4.305827 2.494441 0.000000 11 O 4.951796 6.022133 5.007947 4.499019 5.824548 12 S 5.273840 5.837335 4.384039 5.338597 6.217499 13 O 6.444281 6.772251 4.916727 6.584858 7.436877 14 C 3.673475 5.302054 4.657321 2.634163 4.571168 15 H 4.040993 5.932527 5.612279 2.431943 4.761076 16 H 4.602082 6.003899 4.928132 3.714964 5.561159 17 C 4.220904 4.574024 2.639201 4.658684 5.307067 18 H 4.924661 5.562220 3.718641 4.929236 6.007659 19 H 4.882214 4.768359 2.441699 5.615162 5.940616 11 12 13 14 15 11 O 0.000000 12 S 1.411106 0.000000 13 O 2.608054 1.410906 0.000000 14 C 2.919171 3.712128 4.659964 0.000000 15 H 3.411377 4.464650 5.475874 1.080986 0.000000 16 H 2.773535 3.422810 4.099849 1.080815 1.799496 17 C 3.422733 2.949407 3.288518 2.942343 4.023266 18 H 3.249024 2.952646 3.111671 2.708897 3.732972 19 H 4.138538 3.327048 3.319954 4.022613 5.103465 16 17 18 19 16 H 0.000000 17 C 2.704599 0.000000 18 H 2.095870 1.080391 0.000000 19 H 3.727209 1.080419 1.796117 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): 1.7150613 0.6075692 0.5445856 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 327.9461856811 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: "chk.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118365426231E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-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 0.000053948 -0.000058201 -0.000113834 2 6 0.000018440 0.000035113 0.000002458 3 6 -0.000191344 0.000088548 0.000186919 4 6 -0.000328874 0.000062455 0.000228476 5 6 -0.000313997 -0.000055247 0.000135156 6 6 -0.000113823 -0.000095309 -0.000018430 7 1 0.000022721 -0.000003002 -0.000019244 8 1 0.000012257 0.000008942 -0.000003939 9 1 -0.000037670 -0.000011365 0.000017695 10 1 -0.000006401 -0.000014574 -0.000006344 11 8 0.000894053 0.000132918 -0.000393377 12 16 0.000993959 0.000052067 -0.000728166 13 8 -0.000100936 -0.000481317 -0.000143522 14 6 -0.000502895 0.000108104 0.000371442 15 1 -0.000052925 0.000003095 0.000038400 16 1 -0.000046628 0.000015194 0.000038632 17 6 -0.000253929 0.000175685 0.000341491 18 1 -0.000031723 0.000018947 0.000035213 19 1 -0.000014234 0.000017947 0.000030973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993959 RMS 0.000257925 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008684545 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.73063 # 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 -2.741360 -1.172874 -0.511755 2 6 0 -1.621811 -1.548791 0.136402 3 6 0 -0.727756 -0.573748 0.784279 4 6 0 -1.094174 0.862295 0.668273 5 6 0 -2.335815 1.185402 -0.054278 6 6 0 -3.110278 0.233960 -0.610266 7 1 0 -3.406173 -1.897232 -0.980741 8 1 0 -1.336954 -2.597439 0.219696 9 1 0 -2.595253 2.242648 -0.121255 10 1 0 -4.026572 0.475244 -1.145811 11 8 0 1.760501 1.216045 -0.803200 12 16 0 2.160045 -0.136535 -0.770321 13 8 0 3.231608 -0.851064 -0.194883 14 6 0 -0.335851 1.849543 1.175034 15 1 0 -0.582900 2.897393 1.077927 16 1 0 0.594122 1.687321 1.701327 17 6 0 0.369753 -0.994762 1.437723 18 1 0 1.039711 -0.341129 1.977278 19 1 0 0.647699 -2.035031 1.526339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468452 1.473020 0.000000 4 C 2.871863 2.524802 1.486587 0.000000 5 C 2.436230 2.832309 2.526587 1.472464 0.000000 6 C 1.457734 2.439518 2.876380 2.468631 1.346907 7 H 1.089321 2.133862 3.469989 3.959745 3.392143 8 H 2.129967 1.089836 2.187510 3.497131 3.922075 9 H 3.440876 3.922880 3.498518 2.186770 1.090671 10 H 2.184053 3.394652 3.963309 3.469822 2.134110 11 O 5.104765 4.468468 3.451793 3.231028 4.164328 12 S 5.016435 4.137517 3.308675 3.695559 4.740568 13 O 5.990017 4.914493 4.088058 4.732127 5.929853 14 C 4.215060 3.779037 2.485683 1.344068 2.439702 15 H 4.873716 4.662012 3.486550 2.137952 2.699168 16 H 4.919745 4.222769 2.775027 2.144345 3.452333 17 C 3.675760 2.442685 1.344904 2.486724 3.781439 18 H 4.602562 3.454124 2.145064 2.777623 4.225126 19 H 4.047574 2.705370 2.139597 3.487821 4.665929 6 7 8 9 10 6 C 0.000000 7 H 2.183297 0.000000 8 H 3.442432 2.492590 0.000000 9 H 2.130542 4.305220 5.012585 0.000000 10 H 1.088402 2.457801 4.305814 2.494415 0.000000 11 O 4.972545 6.034778 5.018286 4.526760 5.844346 12 S 5.285753 5.841842 4.389212 5.356739 6.228121 13 O 6.447428 6.765514 4.908508 6.597634 7.439390 14 C 3.673533 5.302128 4.657308 2.634348 4.571262 15 H 4.041226 5.932741 5.612337 2.432343 4.761375 16 H 4.601989 6.003738 4.927824 3.715145 5.561127 17 C 4.220738 4.573952 2.639131 4.658594 5.306904 18 H 4.924279 5.562124 3.718678 4.928763 6.007276 19 H 4.882191 4.768471 2.441816 5.615143 5.940595 11 12 13 14 15 11 O 0.000000 12 S 1.410740 0.000000 13 O 2.609050 1.410648 0.000000 14 C 2.951173 3.736095 4.679392 0.000000 15 H 3.443414 4.488260 5.497403 1.080950 0.000000 16 H 2.802712 3.447840 4.122540 1.080810 1.799522 17 C 3.441450 2.969369 3.297918 2.942270 4.023166 18 H 3.267321 2.974274 3.127735 2.708285 3.732254 19 H 4.151454 3.341575 3.322795 4.022523 5.103356 16 17 18 19 16 H 0.000000 17 C 2.704330 0.000000 18 H 2.095068 1.080370 0.000000 19 H 3.726848 1.080401 1.796197 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): 1.7060678 0.6043482 0.5424729 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 327.6102763676 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: "chk.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119598041703E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-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 0.000049977 -0.000054669 -0.000101744 2 6 0.000017303 0.000032749 0.000005189 3 6 -0.000178580 0.000081224 0.000175166 4 6 -0.000305859 0.000057203 0.000211512 5 6 -0.000290546 -0.000053499 0.000121807 6 6 -0.000104940 -0.000089859 -0.000016679 7 1 0.000021219 -0.000002595 -0.000017129 8 1 0.000011403 0.000008602 -0.000003281 9 1 -0.000034746 -0.000010891 0.000015783 10 1 -0.000005749 -0.000013701 -0.000005812 11 8 0.000843817 0.000126250 -0.000353316 12 16 0.000931419 0.000051867 -0.000684932 13 8 -0.000112751 -0.000444499 -0.000138446 14 6 -0.000467958 0.000098237 0.000341326 15 1 -0.000048998 0.000002679 0.000034757 16 1 -0.000043849 0.000013959 0.000035626 17 6 -0.000237666 0.000162905 0.000318215 18 1 -0.000030260 0.000017246 0.000033274 19 1 -0.000013238 0.000016792 0.000028685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931419 RMS 0.000241119 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009406638 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.99988 # 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 -2.740057 -1.174463 -0.514471 2 6 0 -1.621414 -1.548094 0.136508 3 6 0 -0.732403 -0.571514 0.789082 4 6 0 -1.102374 0.863764 0.673881 5 6 0 -2.343453 1.184230 -0.050949 6 6 0 -3.113333 0.231407 -0.610886 7 1 0 -3.400960 -1.899914 -0.987236 8 1 0 -1.333394 -2.595986 0.218536 9 1 0 -2.606327 2.240722 -0.116199 10 1 0 -4.029130 0.470784 -1.148157 11 8 0 1.777444 1.218892 -0.810230 12 16 0 2.168956 -0.135683 -0.777538 13 8 0 3.230309 -0.860855 -0.197113 14 6 0 -0.348307 1.852304 1.184273 15 1 0 -0.598459 2.899552 1.089026 16 1 0 0.580884 1.691711 1.712434 17 6 0 0.363362 -0.990452 1.446520 18 1 0 1.030902 -0.335177 1.987044 19 1 0 0.643645 -2.030056 1.535365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468496 1.473059 0.000000 4 C 2.872030 2.524922 1.486664 0.000000 5 C 2.436304 2.832327 2.526612 1.472533 0.000000 6 C 1.457773 2.439477 2.876356 2.468696 1.346891 7 H 1.089303 2.133861 3.470037 3.959890 3.392182 8 H 2.129959 1.089844 2.187510 3.497224 3.922100 9 H 3.440929 3.922887 3.498542 2.186805 1.090659 10 H 2.184057 3.394602 3.963292 3.469893 2.134099 11 O 5.120883 4.483834 3.473138 3.259149 4.190405 12 S 5.024607 4.146962 3.325978 3.715792 4.757303 13 O 5.987014 4.911499 4.093823 4.743952 5.938902 14 C 4.215154 3.779064 2.485679 1.343997 2.439816 15 H 4.873935 4.662112 3.486575 2.137922 2.699422 16 H 4.919625 4.222559 2.774795 2.144166 3.452362 17 C 3.675670 2.442628 1.344780 2.486658 3.781335 18 H 4.602402 3.454046 2.144810 2.777178 4.224722 19 H 4.047630 2.705473 2.139578 3.487826 4.665917 6 7 8 9 10 6 C 0.000000 7 H 2.183323 0.000000 8 H 3.442423 2.492636 0.000000 9 H 2.130520 4.305231 5.012599 0.000000 10 H 1.088413 2.457784 4.305800 2.494391 0.000000 11 O 4.993452 6.047657 5.028814 4.554478 5.864312 12 S 5.297651 5.846405 4.394509 5.374756 6.238704 13 O 6.450275 6.758526 4.900085 6.610042 7.441586 14 C 3.673591 5.302197 4.657288 2.634531 4.571355 15 H 4.041447 5.932939 5.612381 2.432727 4.761660 16 H 4.601907 6.003589 4.927528 3.715324 5.561104 17 C 4.220577 4.573884 2.639065 4.658501 5.306745 18 H 4.923915 5.562028 3.718705 4.928318 6.006911 19 H 4.882162 4.768573 2.441925 5.615117 5.940566 11 12 13 14 15 11 O 0.000000 12 S 1.410399 0.000000 13 O 2.609996 1.410404 0.000000 14 C 2.982963 3.759974 4.698505 0.000000 15 H 3.475156 4.511685 5.518540 1.080915 0.000000 16 H 2.831810 3.472938 4.145047 1.080805 1.799546 17 C 3.460311 2.989522 3.307222 2.942195 4.023063 18 H 3.285909 2.996311 3.143926 2.707717 3.731585 19 H 4.164491 3.356300 3.325559 4.022432 5.103242 16 17 18 19 16 H 0.000000 17 C 2.704076 0.000000 18 H 2.094326 1.080352 0.000000 19 H 3.726506 1.080384 1.796273 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): 1.6971695 0.6011599 0.5403666 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 327.2780517041 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: "chk.chk" B after Tr= -0.000486 0.000121 0.000392 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120747908870E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-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 0.000046463 -0.000051422 -0.000091112 2 6 0.000015647 0.000030259 0.000008165 3 6 -0.000167194 0.000073844 0.000165197 4 6 -0.000284216 0.000051932 0.000195687 5 6 -0.000268479 -0.000051853 0.000109627 6 6 -0.000096197 -0.000084552 -0.000015587 7 1 0.000019869 -0.000002202 -0.000015269 8 1 0.000010526 0.000008213 -0.000002605 9 1 -0.000032004 -0.000010427 0.000014061 10 1 -0.000005069 -0.000012848 -0.000005396 11 8 0.000795663 0.000120130 -0.000315725 12 16 0.000874815 0.000052924 -0.000646215 13 8 -0.000123806 -0.000409551 -0.000134515 14 6 -0.000434170 0.000088960 0.000312498 15 1 -0.000045212 0.000002325 0.000031320 16 1 -0.000041057 0.000012779 0.000032649 17 6 -0.000224071 0.000150261 0.000298776 18 1 -0.000028993 0.000015604 0.000031591 19 1 -0.000012516 0.000015622 0.000026853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874815 RMS 0.000225634 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010240117 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.26913 # 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 -2.738765 -1.176067 -0.517087 2 6 0 -1.621042 -1.547423 0.136713 3 6 0 -0.737083 -0.569327 0.793945 4 6 0 -1.110539 0.865173 0.679433 5 6 0 -2.351005 1.183014 -0.047728 6 6 0 -3.116343 0.228827 -0.611523 7 1 0 -3.395781 -1.902598 -0.993558 8 1 0 -1.329887 -2.594550 0.217534 9 1 0 -2.617259 2.238747 -0.111358 10 1 0 -4.031623 0.466303 -1.150535 11 8 0 1.794534 1.221848 -0.816952 12 16 0 2.177887 -0.134742 -0.784878 13 8 0 3.228721 -0.870640 -0.199392 14 6 0 -0.360657 1.855001 1.193317 15 1 0 -0.613815 2.901641 1.099734 16 1 0 0.567692 1.696038 1.723439 17 6 0 0.356894 -0.986213 1.455418 18 1 0 1.021916 -0.329342 1.997079 19 1 0 0.639510 -2.025152 1.544469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468536 1.473095 0.000000 4 C 2.872184 2.525030 1.486732 0.000000 5 C 2.436374 2.832341 2.526630 1.472598 0.000000 6 C 1.457809 2.439435 2.876328 2.468755 1.346877 7 H 1.089285 2.133860 3.470079 3.960023 3.392219 8 H 2.129953 1.089852 2.187509 3.497305 3.922122 9 H 3.440978 3.922890 3.498559 2.186838 1.090647 10 H 2.184059 3.394554 3.963272 3.469958 2.134088 11 O 5.137190 4.499389 3.494622 3.287223 4.216481 12 S 5.032846 4.156543 3.343440 3.736011 4.773964 13 O 5.983737 4.908278 4.099403 4.755476 5.947591 14 C 4.215240 3.779083 2.485671 1.343934 2.439928 15 H 4.874138 4.662197 3.486592 2.137894 2.699662 16 H 4.919513 4.222357 2.774577 2.144002 3.452394 17 C 3.675585 2.442574 1.344666 2.486592 3.781232 18 H 4.602249 3.453969 2.144575 2.776764 4.224341 19 H 4.047679 2.705568 2.139561 3.487827 4.665898 6 7 8 9 10 6 C 0.000000 7 H 2.183348 0.000000 8 H 3.442414 2.492681 0.000000 9 H 2.130499 4.305242 5.012609 0.000000 10 H 1.088424 2.457768 4.305788 2.494368 0.000000 11 O 5.014480 6.060753 5.039550 4.582125 5.884406 12 S 5.309529 5.851036 4.399996 5.392634 6.249237 13 O 6.452791 6.751271 4.891483 6.622048 7.443431 14 C 3.673648 5.302258 4.657259 2.634709 4.571445 15 H 4.041655 5.933120 5.612410 2.433097 4.761931 16 H 4.601833 6.003447 4.927241 3.715498 5.561086 17 C 4.220419 4.573818 2.639003 4.658405 5.306587 18 H 4.923569 5.561931 3.718726 4.927898 6.006561 19 H 4.882126 4.768666 2.442027 5.615082 5.940528 11 12 13 14 15 11 O 0.000000 12 S 1.410080 0.000000 13 O 2.610896 1.410174 0.000000 14 C 3.014450 3.783720 4.717243 0.000000 15 H 3.506499 4.534863 5.539216 1.080881 0.000000 16 H 2.860697 3.498019 4.167276 1.080801 1.799568 17 C 3.479369 3.009974 3.316496 2.942120 4.022958 18 H 3.304830 3.018844 3.160297 2.707193 3.730964 19 H 4.177727 3.371366 3.328357 4.022341 5.103127 16 17 18 19 16 H 0.000000 17 C 2.703838 0.000000 18 H 2.093648 1.080337 0.000000 19 H 3.726184 1.080369 1.796346 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): 1.6883485 0.5980043 0.5382687 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 326.9494455549 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: "chk.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121821080407E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-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 0.000043322 -0.000048458 -0.000081743 2 6 0.000013623 0.000027673 0.000011240 3 6 -0.000157016 0.000066448 0.000156758 4 6 -0.000263893 0.000046672 0.000180858 5 6 -0.000247777 -0.000050304 0.000098530 6 6 -0.000087742 -0.000079447 -0.000014945 7 1 0.000018655 -0.000001824 -0.000013627 8 1 0.000009645 0.000007786 -0.000001935 9 1 -0.000029439 -0.000009972 0.000012515 10 1 -0.000004392 -0.000012021 -0.000005057 11 8 0.000749730 0.000114571 -0.000280428 12 16 0.000823664 0.000054977 -0.000611335 13 8 -0.000134179 -0.000376423 -0.000131698 14 6 -0.000401513 0.000080312 0.000284823 15 1 -0.000041572 0.000002039 0.000028072 16 1 -0.000038268 0.000011667 0.000029734 17 6 -0.000212900 0.000137844 0.000282679 18 1 -0.000027914 0.000014020 0.000030141 19 1 -0.000012036 0.000014440 0.000025418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823664 RMS 0.000211387 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011194892 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.53838 # 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 -2.737483 -1.177686 -0.519611 2 6 0 -1.620708 -1.546788 0.137032 3 6 0 -0.741810 -0.567205 0.798892 4 6 0 -1.118654 0.866512 0.684920 5 6 0 -2.358459 1.181755 -0.044617 6 6 0 -3.119294 0.226221 -0.612184 7 1 0 -3.390630 -1.905278 -0.999726 8 1 0 -1.326461 -2.593146 0.216713 9 1 0 -2.628029 2.236723 -0.106727 10 1 0 -4.034032 0.461810 -1.152961 11 8 0 1.811752 1.224922 -0.823334 12 16 0 2.186849 -0.133692 -0.792359 13 8 0 3.226828 -0.880408 -0.201737 14 6 0 -0.372855 1.857620 1.202120 15 1 0 -0.628907 2.903652 1.109994 16 1 0 0.554610 1.700286 1.734261 17 6 0 0.350305 -0.982072 1.464482 18 1 0 1.012713 -0.323654 2.007440 19 1 0 0.635224 -2.020349 1.553745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347072 0.000000 3 C 2.468572 1.473127 0.000000 4 C 2.872325 2.525125 1.486791 0.000000 5 C 2.436440 2.832352 2.526642 1.472657 0.000000 6 C 1.457843 2.439394 2.876298 2.468808 1.346865 7 H 1.089267 2.133860 3.470118 3.960143 3.392254 8 H 2.129949 1.089860 2.187507 3.497375 3.922140 9 H 3.441023 3.922890 3.498568 2.186869 1.090635 10 H 2.184060 3.394507 3.963247 3.470017 2.134079 11 O 5.153670 4.515137 3.516250 3.315203 4.242514 12 S 5.041167 4.166305 3.361109 3.756210 4.790547 13 O 5.980169 4.904837 4.104807 4.766666 5.955890 14 C 4.215319 3.779093 2.485659 1.343878 2.440035 15 H 4.874323 4.662268 3.486600 2.137868 2.699890 16 H 4.919404 4.222160 2.774371 2.143853 3.452427 17 C 3.675503 2.442523 1.344559 2.486528 3.781128 18 H 4.602101 3.453895 2.144355 2.776379 4.223978 19 H 4.047721 2.705655 2.139546 3.487824 4.665873 6 7 8 9 10 6 C 0.000000 7 H 2.183370 0.000000 8 H 3.442404 2.492725 0.000000 9 H 2.130480 4.305251 5.012616 0.000000 10 H 1.088433 2.457754 4.305775 2.494346 0.000000 11 O 5.035593 6.074047 5.050517 4.609656 5.904590 12 S 5.321386 5.855749 4.405734 5.410361 6.259714 13 O 6.454948 6.743730 4.882726 6.633617 7.444895 14 C 3.673702 5.302311 4.657221 2.634883 4.571532 15 H 4.041851 5.933283 5.612425 2.433453 4.762188 16 H 4.601765 6.003307 4.926960 3.715669 5.561071 17 C 4.220264 4.573754 2.638945 4.658306 5.306431 18 H 4.923238 5.561836 3.718741 4.927498 6.006224 19 H 4.882083 4.768749 2.442122 5.615038 5.940482 11 12 13 14 15 11 O 0.000000 12 S 1.409782 0.000000 13 O 2.611749 1.409956 0.000000 14 C 3.045535 3.807277 4.735539 0.000000 15 H 3.537332 4.557729 5.559356 1.080848 0.000000 16 H 2.889234 3.522994 4.189131 1.080796 1.799587 17 C 3.498679 3.030837 3.325809 2.942048 4.022856 18 H 3.324128 3.041965 3.176907 2.706713 3.730393 19 H 4.191242 3.386919 3.331305 4.022252 5.103013 16 17 18 19 16 H 0.000000 17 C 2.703621 0.000000 18 H 2.093040 1.080325 0.000000 19 H 3.725884 1.080355 1.796417 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): 1.6795890 0.5948819 0.5361808 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 326.6244073537 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: "chk.chk" B after Tr= -0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122823350060E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040490 -0.000045786 -0.000073447 2 6 0.000011350 0.000025025 0.000014277 3 6 -0.000147886 0.000059089 0.000149639 4 6 -0.000244830 0.000041456 0.000166894 5 6 -0.000228428 -0.000048855 0.000088435 6 6 -0.000079702 -0.000074581 -0.000014573 7 1 0.000017561 -0.000001465 -0.000012176 8 1 0.000008782 0.000007333 -0.000001291 9 1 -0.000027046 -0.000009530 0.000011131 10 1 -0.000003742 -0.000011227 -0.000004765 11 8 0.000706184 0.000109561 -0.000247362 12 16 0.000777524 0.000057792 -0.000579699 13 8 -0.000143931 -0.000345081 -0.000129944 14 6 -0.000370039 0.000072321 0.000258290 15 1 -0.000038078 0.000001822 0.000024995 16 1 -0.000035502 0.000010627 0.000026912 17 6 -0.000203929 0.000125742 0.000269463 18 1 -0.000027014 0.000012502 0.000028897 19 1 -0.000011767 0.000013255 0.000024325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777524 RMS 0.000198316 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012283190 at pt 143 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.80763 # 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 -2.736212 -1.179323 -0.522048 2 6 0 -1.620428 -1.546200 0.137476 3 6 0 -0.746598 -0.565165 0.803945 4 6 0 -1.126702 0.867772 0.690333 5 6 0 -2.365798 1.180449 -0.041617 6 6 0 -3.122176 0.223594 -0.612878 7 1 0 -3.385508 -1.907953 -1.005759 8 1 0 -1.323142 -2.591787 0.216089 9 1 0 -2.638616 2.234652 -0.102306 10 1 0 -4.036345 0.457316 -1.155442 11 8 0 1.829077 1.228122 -0.829346 12 16 0 2.195852 -0.132509 -0.799997 13 8 0 3.224616 -0.890151 -0.204165 14 6 0 -0.384854 1.860154 1.210634 15 1 0 -0.643668 2.905581 1.119744 16 1 0 0.541704 1.704437 1.744817 17 6 0 0.343549 -0.978059 1.473775 18 1 0 1.003252 -0.318143 2.018185 19 1 0 0.630716 -2.015682 1.563287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468605 1.473156 0.000000 4 C 2.872454 2.525209 1.486841 0.000000 5 C 2.436502 2.832360 2.526649 1.472711 0.000000 6 C 1.457873 2.439354 2.876265 2.468854 1.346855 7 H 1.089249 2.133860 3.470152 3.960251 3.392286 8 H 2.129946 1.089868 2.187504 3.497434 3.922156 9 H 3.441066 3.922887 3.498571 2.186898 1.090622 10 H 2.184060 3.394461 3.963218 3.470070 2.134070 11 O 5.170308 4.531081 3.538025 3.343038 4.268462 12 S 5.049587 4.176288 3.379029 3.776376 4.807042 13 O 5.976298 4.901181 4.110042 4.777488 5.963769 14 C 4.215387 3.779094 2.485644 1.343827 2.440138 15 H 4.874491 4.662323 3.486603 2.137844 2.700106 16 H 4.919297 4.221966 2.774176 2.143717 3.452460 17 C 3.675424 2.442475 1.344460 2.486465 3.781022 18 H 4.601957 3.453823 2.144149 2.776021 4.223632 19 H 4.047755 2.705735 2.139531 3.487818 4.665840 6 7 8 9 10 6 C 0.000000 7 H 2.183390 0.000000 8 H 3.442394 2.492769 0.000000 9 H 2.130462 4.305259 5.012620 0.000000 10 H 1.088442 2.457741 4.305763 2.494327 0.000000 11 O 5.056762 6.087527 5.061731 4.637021 5.924833 12 S 5.333221 5.860556 4.411779 5.427919 6.270129 13 O 6.456721 6.735890 4.873836 6.644717 7.445948 14 C 3.673752 5.302354 4.657175 2.635053 4.571614 15 H 4.042033 5.933427 5.612426 2.433797 4.762429 16 H 4.601699 6.003168 4.926682 3.715835 5.561056 17 C 4.220111 4.573692 2.638891 4.658202 5.306275 18 H 4.922919 5.561740 3.718752 4.927114 6.005896 19 H 4.882033 4.768821 2.442212 5.614986 5.940426 11 12 13 14 15 11 O 0.000000 12 S 1.409504 0.000000 13 O 2.612559 1.409749 0.000000 14 C 3.076113 3.830586 4.753326 0.000000 15 H 3.567533 4.580204 5.578883 1.080816 0.000000 16 H 2.917280 3.547768 4.210515 1.080791 1.799603 17 C 3.518295 3.052217 3.335231 2.941983 4.022759 18 H 3.343854 3.065764 3.193821 2.706280 3.729871 19 H 4.205120 3.403103 3.334521 4.022169 5.102902 16 17 18 19 16 H 0.000000 17 C 2.703426 0.000000 18 H 2.092507 1.080315 0.000000 19 H 3.725608 1.080342 1.796484 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): 1.6708778 0.5917935 0.5341049 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 326.3029174672 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: "chk.chk" B after Tr= -0.000482 0.000104 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123760346197E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-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 0.000037912 -0.000043386 -0.000066092 2 6 0.000008943 0.000022351 0.000017211 3 6 -0.000139658 0.000051822 0.000143649 4 6 -0.000227008 0.000036320 0.000153747 5 6 -0.000210416 -0.000047494 0.000079287 6 6 -0.000072165 -0.000070013 -0.000014354 7 1 0.000016576 -0.000001128 -0.000010896 8 1 0.000007949 0.000006862 -0.000000685 9 1 -0.000024825 -0.000009099 0.000009892 10 1 -0.000003132 -0.000010475 -0.000004510 11 8 0.000665176 0.000105053 -0.000216543 12 16 0.000735981 0.000061176 -0.000550782 13 8 -0.000153107 -0.000315505 -0.000129177 14 6 -0.000339822 0.000064998 0.000232930 15 1 -0.000034737 0.000001671 0.000022085 16 1 -0.000032778 0.000009666 0.000024205 17 6 -0.000196920 0.000114056 0.000258687 18 1 -0.000026293 0.000011048 0.000027839 19 1 -0.000011673 0.000012077 0.000023508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735981 RMS 0.000186370 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013507922 at pt 143 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.07687 # 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 -2.734951 -1.180979 -0.524404 2 6 0 -1.620215 -1.545670 0.138056 3 6 0 -0.751459 -0.563225 0.809125 4 6 0 -1.134662 0.868944 0.695660 5 6 0 -2.373009 1.179095 -0.038730 6 6 0 -3.124980 0.220947 -0.613606 7 1 0 -3.380413 -1.910619 -1.011672 8 1 0 -1.319950 -2.590488 0.215676 9 1 0 -2.649000 2.232535 -0.098091 10 1 0 -4.038551 0.452827 -1.157982 11 8 0 1.846487 1.231461 -0.834960 12 16 0 2.204904 -0.131172 -0.807803 13 8 0 3.222073 -0.899856 -0.206696 14 6 0 -0.396601 1.862590 1.218807 15 1 0 -0.658029 2.907422 1.128918 16 1 0 0.529042 1.708476 1.755026 17 6 0 0.336581 -0.974202 1.483358 18 1 0 0.993491 -0.312841 2.029374 19 1 0 0.625915 -2.011183 1.573183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468635 1.473183 0.000000 4 C 2.872571 2.525281 1.486885 0.000000 5 C 2.436561 2.832366 2.526650 1.472761 0.000000 6 C 1.457901 2.439314 2.876229 2.468895 1.346845 7 H 1.089231 2.133860 3.470183 3.960347 3.392316 8 H 2.129944 1.089875 2.187500 3.497482 3.922169 9 H 3.441105 3.922881 3.498568 2.186925 1.090610 10 H 2.184059 3.394415 3.963186 3.470117 2.134062 11 O 5.187088 4.547223 3.559949 3.370677 4.294283 12 S 5.058120 4.186524 3.397236 3.796489 4.823438 13 O 5.972111 4.897314 4.115115 4.787906 5.971197 14 C 4.215445 3.779086 2.485628 1.343782 2.440236 15 H 4.874639 4.662364 3.486601 2.137822 2.700310 16 H 4.919187 4.221773 2.773994 2.143591 3.452492 17 C 3.675347 2.442430 1.344367 2.486405 3.780915 18 H 4.601818 3.453753 2.143957 2.775688 4.223298 19 H 4.047781 2.705807 2.139515 3.487809 4.665799 6 7 8 9 10 6 C 0.000000 7 H 2.183409 0.000000 8 H 3.442384 2.492812 0.000000 9 H 2.130445 4.305266 5.012621 0.000000 10 H 1.088450 2.457728 4.305751 2.494309 0.000000 11 O 5.077954 6.101178 5.073209 4.664175 5.945106 12 S 5.345032 5.865472 4.418183 5.445290 6.280478 13 O 6.458085 6.727737 4.864834 6.655311 7.446567 14 C 3.673797 5.302384 4.657118 2.635219 4.571690 15 H 4.042201 5.933550 5.612411 2.434130 4.762654 16 H 4.601635 6.003025 4.926404 3.715997 5.561041 17 C 4.219958 4.573630 2.638843 4.658093 5.306116 18 H 4.922609 5.561645 3.718761 4.926742 6.005575 19 H 4.881974 4.768884 2.442296 5.614923 5.940358 11 12 13 14 15 11 O 0.000000 12 S 1.409244 0.000000 13 O 2.613324 1.409553 0.000000 14 C 3.106079 3.853578 4.770532 0.000000 15 H 3.596979 4.602208 5.597716 1.080785 0.000000 16 H 2.944695 3.572242 4.231332 1.080786 1.799616 17 C 3.538271 3.074207 3.344828 2.941927 4.022670 18 H 3.364056 3.090323 3.211101 2.705897 3.729401 19 H 4.219441 3.420050 3.338121 4.022094 5.102799 16 17 18 19 16 H 0.000000 17 C 2.703259 0.000000 18 H 2.092057 1.080307 0.000000 19 H 3.725361 1.080330 1.796549 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): 1.6622050 0.5887403 0.5320428 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 325.9850020773 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: "chk.chk" B after Tr= -0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124637566868E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-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 0.000035560 -0.000041264 -0.000059549 2 6 0.000006499 0.000019692 0.000019956 3 6 -0.000132195 0.000044702 0.000138634 4 6 -0.000210394 0.000031305 0.000141398 5 6 -0.000193713 -0.000046219 0.000071000 6 6 -0.000065206 -0.000065763 -0.000014187 7 1 0.000015682 -0.000000817 -0.000009755 8 1 0.000007153 0.000006383 -0.000000124 9 1 -0.000022769 -0.000008677 0.000008787 10 1 -0.000002573 -0.000009766 -0.000004276 11 8 0.000626879 0.000100984 -0.000188014 12 16 0.000698553 0.000064950 -0.000524093 13 8 -0.000161728 -0.000287678 -0.000129321 14 6 -0.000310966 0.000058337 0.000208798 15 1 -0.000031559 0.000001577 0.000019343 16 1 -0.000030127 0.000008782 0.000021645 17 6 -0.000191629 0.000102890 0.000249904 18 1 -0.000025732 0.000009665 0.000026926 19 1 -0.000011735 0.000010916 0.000022929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698553 RMS 0.000175497 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014871984 at pt 143 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.34611 # 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 -2.733704 -1.182656 -0.526680 2 6 0 -1.620079 -1.545210 0.138778 3 6 0 -0.756405 -0.561402 0.814446 4 6 0 -1.142515 0.870018 0.700886 5 6 0 -2.380076 1.177692 -0.035958 6 6 0 -3.127700 0.218283 -0.614372 7 1 0 -3.375349 -1.913272 -1.017474 8 1 0 -1.316907 -2.589262 0.215484 9 1 0 -2.659160 2.230372 -0.094083 10 1 0 -4.040643 0.448353 -1.160578 11 8 0 1.863962 1.234946 -0.840150 12 16 0 2.214006 -0.129662 -0.815779 13 8 0 3.219187 -0.909512 -0.209348 14 6 0 -0.408046 1.864921 1.226587 15 1 0 -0.671918 2.909171 1.137451 16 1 0 0.516689 1.712390 1.764811 17 6 0 0.329361 -0.970529 1.493282 18 1 0 0.983391 -0.307778 2.041055 19 1 0 0.620757 -2.006886 1.583510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468662 1.473207 0.000000 4 C 2.872677 2.525343 1.486923 0.000000 5 C 2.436617 2.832370 2.526646 1.472807 0.000000 6 C 1.457927 2.439274 2.876190 2.468931 1.346837 7 H 1.089214 2.133861 3.470210 3.960431 3.392344 8 H 2.129944 1.089882 2.187496 3.497520 3.922180 9 H 3.441142 3.922872 3.498557 2.186950 1.090597 10 H 2.184058 3.394370 3.963149 3.470158 2.134055 11 O 5.203999 4.563563 3.582021 3.398068 4.319938 12 S 5.066776 4.197043 3.415754 3.816525 4.839720 13 O 5.967597 4.893240 4.120032 4.797884 5.978146 14 C 4.215491 3.779067 2.485610 1.343741 2.440329 15 H 4.874767 4.662388 3.486595 2.137802 2.700503 16 H 4.919074 4.221578 2.773822 2.143475 3.452524 17 C 3.675271 2.442387 1.344281 2.486347 3.780804 18 H 4.601682 3.453686 2.143778 2.775380 4.222975 19 H 4.047798 2.705872 2.139499 3.487797 4.665748 6 7 8 9 10 6 C 0.000000 7 H 2.183426 0.000000 8 H 3.442374 2.492856 0.000000 9 H 2.130430 4.305272 5.012619 0.000000 10 H 1.088458 2.457716 4.305740 2.494294 0.000000 11 O 5.099144 6.114990 5.084965 4.691068 5.965381 12 S 5.356814 5.870506 4.424985 5.462449 6.290758 13 O 6.459019 6.719264 4.855738 6.665367 7.446729 14 C 3.673835 5.302400 4.657049 2.635381 4.571760 15 H 4.042354 5.933650 5.612380 2.434455 4.762864 16 H 4.601569 6.002874 4.926125 3.716155 5.561023 17 C 4.219804 4.573570 2.638800 4.657977 5.305953 18 H 4.922306 5.561549 3.718770 4.926377 6.005257 19 H 4.881904 4.768936 2.442376 5.614848 5.940275 11 12 13 14 15 11 O 0.000000 12 S 1.409000 0.000000 13 O 2.614048 1.409366 0.000000 14 C 3.135329 3.876181 4.787088 0.000000 15 H 3.625551 4.623654 5.615773 1.080755 0.000000 16 H 2.971349 3.596316 4.251490 1.080780 1.799626 17 C 3.558655 3.096887 3.354663 2.941882 4.022592 18 H 3.384781 3.115708 3.228804 2.705564 3.728983 19 H 4.234284 3.437878 3.342216 4.022029 5.102704 16 17 18 19 16 H 0.000000 17 C 2.703123 0.000000 18 H 2.091698 1.080300 0.000000 19 H 3.725146 1.080319 1.796612 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): 1.6535647 0.5857243 0.5299968 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 325.6707396857 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: "chk.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125460358324E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-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 0.000033402 -0.000039404 -0.000053703 2 6 0.000004073 0.000017074 0.000022499 3 6 -0.000125345 0.000037804 0.000134440 4 6 -0.000194948 0.000026466 0.000129820 5 6 -0.000178282 -0.000045013 0.000063536 6 6 -0.000058844 -0.000061861 -0.000014035 7 1 0.000014875 -0.000000535 -0.000008744 8 1 0.000006409 0.000005904 0.000000381 9 1 -0.000020875 -0.000008266 0.000007803 10 1 -0.000002076 -0.000009108 -0.000004055 11 8 0.000591379 0.000097287 -0.000161829 12 16 0.000664754 0.000068939 -0.000499183 13 8 -0.000169788 -0.000261588 -0.000130257 14 6 -0.000283586 0.000052308 0.000185980 15 1 -0.000028557 0.000001525 0.000016775 16 1 -0.000027562 0.000007977 0.000019240 17 6 -0.000187806 0.000092337 0.000242678 18 1 -0.000025315 0.000008361 0.000026133 19 1 -0.000011909 0.000009794 0.000022520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664754 RMS 0.000165637 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016374976 at pt 143 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.61534 # 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 -2.732473 -1.184356 -0.528879 2 6 0 -1.620030 -1.544828 0.139647 3 6 0 -0.761440 -0.559709 0.819919 4 6 0 -1.150238 0.870987 0.705996 5 6 0 -2.386985 1.176238 -0.033304 6 6 0 -3.130329 0.215603 -0.615172 7 1 0 -3.370319 -1.915911 -1.023174 8 1 0 -1.314029 -2.588123 0.215516 9 1 0 -2.669075 2.228166 -0.090278 10 1 0 -4.042620 0.443901 -1.163222 11 8 0 1.881484 1.238587 -0.844899 12 16 0 2.223159 -0.127962 -0.823922 13 8 0 3.215947 -0.919106 -0.212141 14 6 0 -0.419137 1.867139 1.233927 15 1 0 -0.685269 2.910827 1.145282 16 1 0 0.504709 1.716166 1.774100 17 6 0 0.321856 -0.967065 1.503587 18 1 0 0.972920 -0.302983 2.053268 19 1 0 0.615186 -2.002819 1.594333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468686 1.473229 0.000000 4 C 2.872772 2.525394 1.486954 0.000000 5 C 2.436670 2.832372 2.526637 1.472849 0.000000 6 C 1.457952 2.439236 2.876148 2.468961 1.346829 7 H 1.089196 2.133862 3.470233 3.960503 3.392370 8 H 2.129946 1.089889 2.187491 3.497547 3.922188 9 H 3.441177 3.922861 3.498539 2.186974 1.090584 10 H 2.184055 3.394326 3.963107 3.470195 2.134048 11 O 5.221028 4.580102 3.604239 3.425164 4.345388 12 S 5.075560 4.207859 3.434596 3.836451 4.855867 13 O 5.962750 4.888963 4.124794 4.807388 5.984588 14 C 4.215523 3.779035 2.485592 1.343703 2.440418 15 H 4.874873 4.662396 3.486587 2.137783 2.700686 16 H 4.918953 4.221379 2.773663 2.143368 3.452554 17 C 3.675196 2.442349 1.344200 2.486292 3.780688 18 H 4.601547 3.453623 2.143610 2.775094 4.222657 19 H 4.047806 2.705930 2.139482 3.487782 4.665687 6 7 8 9 10 6 C 0.000000 7 H 2.183441 0.000000 8 H 3.442364 2.492900 0.000000 9 H 2.130417 4.305277 5.012614 0.000000 10 H 1.088464 2.457705 4.305729 2.494280 0.000000 11 O 5.120307 6.128954 5.097008 4.717660 5.985638 12 S 5.368561 5.875667 4.432214 5.479373 6.300963 13 O 6.459506 6.710462 4.846565 6.674853 7.446418 14 C 3.673866 5.302400 4.656968 2.635541 4.571822 15 H 4.042493 5.933726 5.612331 2.434774 4.763058 16 H 4.601501 6.002714 4.925840 3.716310 5.561000 17 C 4.219647 4.573510 2.638765 4.657851 5.305784 18 H 4.922007 5.561453 3.718781 4.926015 6.004938 19 H 4.881822 4.768977 2.442455 5.614759 5.940177 11 12 13 14 15 11 O 0.000000 12 S 1.408772 0.000000 13 O 2.614730 1.409188 0.000000 14 C 3.163772 3.898320 4.802927 0.000000 15 H 3.653139 4.644454 5.632980 1.080726 0.000000 16 H 2.997123 3.619889 4.270904 1.080774 1.799632 17 C 3.579487 3.120312 3.364786 2.941853 4.022527 18 H 3.406068 3.141966 3.246977 2.705286 3.728619 19 H 4.249715 3.456678 3.346900 4.021976 5.102622 16 17 18 19 16 H 0.000000 17 C 2.703024 0.000000 18 H 2.091439 1.080295 0.000000 19 H 3.724966 1.080308 1.796675 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): 1.6449552 0.5827478 0.5279692 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 325.3602699556 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: "chk.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126233842645E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-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 0.000031433 -0.000037788 -0.000048473 2 6 0.000001752 0.000014536 0.000024808 3 6 -0.000118989 0.000031187 0.000130923 4 6 -0.000180610 0.000021849 0.000119016 5 6 -0.000164099 -0.000043869 0.000056838 6 6 -0.000053091 -0.000058321 -0.000013853 7 1 0.000014139 -0.000000285 -0.000007843 8 1 0.000005716 0.000005432 0.000000835 9 1 -0.000019140 -0.000007866 0.000006933 10 1 -0.000001641 -0.000008502 -0.000003843 11 8 0.000558744 0.000093788 -0.000138016 12 16 0.000634060 0.000073029 -0.000475563 13 8 -0.000177312 -0.000237178 -0.000131895 14 6 -0.000257780 0.000046879 0.000164548 15 1 -0.000025735 0.000001503 0.000014380 16 1 -0.000025113 0.000007244 0.000017004 17 6 -0.000185135 0.000082503 0.000236569 18 1 -0.000025020 0.000007133 0.000025396 19 1 -0.000012178 0.000008726 0.000022234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634060 RMS 0.000156711 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018021054 at pt 191 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.88457 # 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 -2.731261 -1.186081 -0.531000 2 6 0 -1.620075 -1.544534 0.140665 3 6 0 -0.766570 -0.558161 0.825547 4 6 0 -1.157813 0.871844 0.710976 5 6 0 -2.393723 1.174733 -0.030769 6 6 0 -3.132864 0.212910 -0.616003 7 1 0 -3.365328 -1.918535 -1.028774 8 1 0 -1.311327 -2.587081 0.215775 9 1 0 -2.678731 2.225918 -0.086674 10 1 0 -4.044479 0.439476 -1.165905 11 8 0 1.899038 1.242388 -0.849196 12 16 0 2.232355 -0.126060 -0.832216 13 8 0 3.212347 -0.928625 -0.215092 14 6 0 -0.429831 1.869237 1.240784 15 1 0 -0.698021 2.912387 1.152361 16 1 0 0.493158 1.719794 1.782833 17 6 0 0.314042 -0.963829 1.514300 18 1 0 0.962054 -0.298475 2.066036 19 1 0 0.609157 -1.999008 1.605697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468706 1.473250 0.000000 4 C 2.872856 2.525435 1.486981 0.000000 5 C 2.436721 2.832372 2.526623 1.472888 0.000000 6 C 1.457974 2.439198 2.876102 2.468986 1.346822 7 H 1.089177 2.133863 3.470254 3.960564 3.392393 8 H 2.129950 1.089896 2.187487 3.497564 3.922195 9 H 3.441209 3.922848 3.498514 2.186996 1.090571 10 H 2.184052 3.394283 3.963060 3.470226 2.134041 11 O 5.238165 4.596837 3.626597 3.451924 4.370606 12 S 5.084472 4.218979 3.453758 3.856228 4.871856 13 O 5.957562 4.884486 4.129401 4.816388 5.990501 14 C 4.215539 3.778991 2.485574 1.343669 2.440503 15 H 4.874958 4.662387 3.486576 2.137766 2.700860 16 H 4.918822 4.221173 2.773516 2.143269 3.452583 17 C 3.675121 2.442314 1.344124 2.486238 3.780565 18 H 4.601414 3.453564 2.143453 2.774828 4.222342 19 H 4.047804 2.705983 2.139463 3.487765 4.665613 6 7 8 9 10 6 C 0.000000 7 H 2.183455 0.000000 8 H 3.442355 2.492945 0.000000 9 H 2.130404 4.305282 5.012607 0.000000 10 H 1.088470 2.457695 4.305718 2.494270 0.000000 11 O 5.141424 6.143063 5.109348 4.743915 6.005861 12 S 5.380263 5.880957 4.439887 5.496035 6.311088 13 O 6.459530 6.701328 4.837328 6.683743 7.445621 14 C 3.673889 5.302382 4.656872 2.635700 4.571876 15 H 4.042616 5.933774 5.612263 2.435089 4.763237 16 H 4.601429 6.002540 4.925547 3.716463 5.560973 17 C 4.219486 4.573450 2.638738 4.657713 5.305607 18 H 4.921707 5.561355 3.718796 4.925651 6.004614 19 H 4.881727 4.769009 2.442534 5.614653 5.940060 11 12 13 14 15 11 O 0.000000 12 S 1.408559 0.000000 13 O 2.615372 1.409020 0.000000 14 C 3.191330 3.919920 4.817994 0.000000 15 H 3.679652 4.664527 5.649273 1.080697 0.000000 16 H 3.021919 3.642865 4.289501 1.080768 1.799634 17 C 3.600794 3.144507 3.375234 2.941840 4.022477 18 H 3.427940 3.169110 3.265647 2.705062 3.728309 19 H 4.265787 3.476511 3.352251 4.021938 5.102552 16 17 18 19 16 H 0.000000 17 C 2.702966 0.000000 18 H 2.091286 1.080291 0.000000 19 H 3.724825 1.080298 1.796736 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): 1.6363798 0.5798138 0.5259625 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 325.0537878442 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: "chk.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126962808180E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-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 0.000029631 -0.000036399 -0.000043751 2 6 -0.000000419 0.000012106 0.000026863 3 6 -0.000112991 0.000024935 0.000127923 4 6 -0.000167313 0.000017513 0.000108979 5 6 -0.000151108 -0.000042777 0.000050846 6 6 -0.000047931 -0.000055148 -0.000013621 7 1 0.000013467 -0.000000069 -0.000007036 8 1 0.000005082 0.000004975 0.000001237 9 1 -0.000017556 -0.000007478 0.000006161 10 1 -0.000001267 -0.000007949 -0.000003641 11 8 0.000528953 0.000090403 -0.000116552 12 16 0.000605846 0.000077053 -0.000452787 13 8 -0.000184242 -0.000214417 -0.000134099 14 6 -0.000233644 0.000041996 0.000144554 15 1 -0.000023103 0.000001488 0.000012165 16 1 -0.000022795 0.000006579 0.000014939 17 6 -0.000183297 0.000073462 0.000231124 18 1 -0.000024813 0.000005994 0.000024683 19 1 -0.000012501 0.000007733 0.000022015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605846 RMS 0.000148619 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019791749 at pt 191 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.15380 # 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 -2.730069 -1.187834 -0.533042 2 6 0 -1.620217 -1.544333 0.141831 3 6 0 -0.771794 -0.556765 0.831329 4 6 0 -1.165223 0.872587 0.715813 5 6 0 -2.400282 1.173176 -0.028352 6 6 0 -3.135304 0.210204 -0.616861 7 1 0 -3.360379 -1.921143 -1.034275 8 1 0 -1.308808 -2.586145 0.216260 9 1 0 -2.688113 2.223629 -0.083269 10 1 0 -4.046225 0.435081 -1.168613 11 8 0 1.916613 1.246354 -0.853039 12 16 0 2.241583 -0.123946 -0.840641 13 8 0 3.208380 -0.938059 -0.218221 14 6 0 -0.440090 1.871213 1.247126 15 1 0 -0.710129 2.913852 1.158651 16 1 0 0.482081 1.723266 1.790962 17 6 0 0.305905 -0.960835 1.525427 18 1 0 0.950785 -0.294270 2.079360 19 1 0 0.602645 -1.995469 1.617623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468723 1.473268 0.000000 4 C 2.872928 2.525466 1.487003 0.000000 5 C 2.436768 2.832371 2.526603 1.472924 0.000000 6 C 1.457996 2.439161 2.876052 2.469005 1.346816 7 H 1.089159 2.133864 3.470270 3.960612 3.392415 8 H 2.129955 1.089902 2.187482 3.497571 3.922200 9 H 3.441241 3.922833 3.498480 2.187017 1.090557 10 H 2.184049 3.394239 3.963007 3.470251 2.134036 11 O 5.255409 4.613769 3.649092 3.478320 4.395571 12 S 5.093505 4.230395 3.473220 3.875816 4.887663 13 O 5.952031 4.879811 4.133851 4.824859 5.995870 14 C 4.215539 3.778932 2.485556 1.343638 2.440584 15 H 4.875019 4.662360 3.486564 2.137751 2.701027 16 H 4.918679 4.220959 2.773381 2.143178 3.452611 17 C 3.675045 2.442284 1.344054 2.486188 3.780434 18 H 4.601281 3.453510 2.143307 2.774582 4.222025 19 H 4.047792 2.706030 2.139442 3.487746 4.665525 6 7 8 9 10 6 C 0.000000 7 H 2.183468 0.000000 8 H 3.442346 2.492992 0.000000 9 H 2.130394 4.305286 5.012597 0.000000 10 H 1.088475 2.457686 4.305709 2.494262 0.000000 11 O 5.162485 6.157315 5.121992 4.769813 6.026042 12 S 5.391905 5.886373 4.448004 5.512406 6.321123 13 O 6.459082 6.691860 4.828038 6.692019 7.444330 14 C 3.673904 5.302343 4.656758 2.635860 4.571923 15 H 4.042725 5.933795 5.612173 2.435405 4.763402 16 H 4.601352 6.002348 4.925242 3.716617 5.560941 17 C 4.219318 4.573391 2.638722 4.657560 5.305419 18 H 4.921404 5.561257 3.718817 4.925278 6.004281 19 H 4.881616 4.769030 2.442616 5.614528 5.939923 11 12 13 14 15 11 O 0.000000 12 S 1.408361 0.000000 13 O 2.615974 1.408859 0.000000 14 C 3.217948 3.940913 4.832244 0.000000 15 H 3.705026 4.683800 5.664601 1.080669 0.000000 16 H 3.045665 3.665157 4.307224 1.080762 1.799632 17 C 3.622591 3.169465 3.386028 2.941845 4.022443 18 H 3.450408 3.197120 3.284826 2.704896 3.728054 19 H 4.282535 3.497396 3.358317 4.021914 5.102496 16 17 18 19 16 H 0.000000 17 C 2.702951 0.000000 18 H 2.091246 1.080288 0.000000 19 H 3.724725 1.080289 1.796798 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): 1.6278464 0.5769254 0.5239790 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 324.7515304303 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: "chk.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000057 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127651581770E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027987 -0.000035218 -0.000039455 2 6 -0.000002389 0.000009807 0.000028667 3 6 -0.000107225 0.000019120 0.000125249 4 6 -0.000154982 0.000013511 0.000099695 5 6 -0.000139231 -0.000041730 0.000045489 6 6 -0.000043339 -0.000052320 -0.000013320 7 1 0.000012847 0.000000112 -0.000006307 8 1 0.000004506 0.000004537 0.000001588 9 1 -0.000016115 -0.000007106 0.000005479 10 1 -0.000000955 -0.000007451 -0.000003442 11 8 0.000501913 0.000087023 -0.000097371 12 16 0.000579469 0.000080866 -0.000430385 13 8 -0.000190527 -0.000193259 -0.000136740 14 6 -0.000211238 0.000037605 0.000126012 15 1 -0.000020668 0.000001460 0.000010133 16 1 -0.000020621 0.000005979 0.000013042 17 6 -0.000181931 0.000065284 0.000225905 18 1 -0.000024657 0.000004947 0.000023952 19 1 -0.000012844 0.000006833 0.000021808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579469 RMS 0.000141240 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021672139 at pt 191 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.42303 # 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 -2.728900 -1.189617 -0.535001 2 6 0 -1.620455 -1.544232 0.143144 3 6 0 -0.777107 -0.555526 0.837257 4 6 0 -1.172453 0.873214 0.720494 5 6 0 -2.406656 1.171568 -0.026054 6 6 0 -3.137649 0.207484 -0.617738 7 1 0 -3.355479 -1.923739 -1.039671 8 1 0 -1.306474 -2.585322 0.216966 9 1 0 -2.697218 2.221302 -0.080059 10 1 0 -4.047862 0.430715 -1.171332 11 8 0 1.934210 1.250486 -0.856435 12 16 0 2.250824 -0.121617 -0.849165 13 8 0 3.204044 -0.947401 -0.221545 14 6 0 -0.449888 1.873064 1.252929 15 1 0 -0.721561 2.915223 1.164130 16 1 0 0.471511 1.726582 1.798454 17 6 0 0.297448 -0.958087 1.536957 18 1 0 0.939117 -0.290369 2.093222 19 1 0 0.595641 -1.992209 1.630110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468737 1.473285 0.000000 4 C 2.872989 2.525487 1.487021 0.000000 5 C 2.436814 2.832369 2.526577 1.472958 0.000000 6 C 1.458016 2.439124 2.875997 2.469019 1.346811 7 H 1.089141 2.133866 3.470284 3.960647 3.392434 8 H 2.129963 1.089909 2.187478 3.497567 3.922203 9 H 3.441271 3.922816 3.498438 2.187037 1.090543 10 H 2.184045 3.394197 3.962947 3.470272 2.134030 11 O 5.272762 4.630903 3.671718 3.504340 4.420280 12 S 5.102643 4.242088 3.492945 3.895170 4.903260 13 O 5.946154 4.874936 4.138139 4.832785 6.000684 14 C 4.215519 3.778858 2.485539 1.343610 2.440663 15 H 4.875056 4.662313 3.486550 2.137737 2.701188 16 H 4.918522 4.220734 2.773258 2.143094 3.452638 17 C 3.674969 2.442260 1.343988 2.486139 3.780293 18 H 4.601146 3.453460 2.143170 2.774353 4.221704 19 H 4.047769 2.706074 2.139418 3.487723 4.665421 6 7 8 9 10 6 C 0.000000 7 H 2.183480 0.000000 8 H 3.442338 2.493040 0.000000 9 H 2.130386 4.305291 5.012586 0.000000 10 H 1.088479 2.457678 4.305701 2.494258 0.000000 11 O 5.183492 6.171717 5.134944 4.795349 6.046187 12 S 5.403472 5.891907 4.456551 5.528463 6.331059 13 O 6.458158 6.682059 4.818698 6.699671 7.442543 14 C 3.673910 5.302281 4.656626 2.636023 4.571962 15 H 4.042819 5.933786 5.612062 2.435724 4.763554 16 H 4.601269 6.002136 4.924921 3.716773 5.560902 17 C 4.219142 4.573333 2.638719 4.657390 5.305217 18 H 4.921095 5.561157 3.718847 4.924893 6.003935 19 H 4.881488 4.769043 2.442704 5.614381 5.939762 11 12 13 14 15 11 O 0.000000 12 S 1.408178 0.000000 13 O 2.616539 1.408708 0.000000 14 C 3.243601 3.961237 4.845650 0.000000 15 H 3.729230 4.702215 5.678939 1.080642 0.000000 16 H 3.068320 3.686689 4.324039 1.080755 1.799627 17 C 3.644875 3.195143 3.397167 2.941870 4.022426 18 H 3.473459 3.225941 3.304502 2.704786 3.727853 19 H 4.299971 3.519311 3.365118 4.021907 5.102456 16 17 18 19 16 H 0.000000 17 C 2.702984 0.000000 18 H 2.091323 1.080285 0.000000 19 H 3.724669 1.080281 1.796861 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): 1.6193673 0.5740862 0.5220207 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 324.4537556816 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: "chk.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128303908469E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-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 0.000026472 -0.000034222 -0.000035493 2 6 -0.000004116 0.000007663 0.000030203 3 6 -0.000101590 0.000013818 0.000122720 4 6 -0.000143514 0.000009894 0.000091116 5 6 -0.000128398 -0.000040721 0.000040700 6 6 -0.000039273 -0.000049823 -0.000012936 7 1 0.000012269 0.000000256 -0.000005639 8 1 0.000003988 0.000004125 0.000001893 9 1 -0.000014806 -0.000006753 0.000004875 10 1 -0.000000699 -0.000007005 -0.000003244 11 8 0.000477489 0.000083513 -0.000080335 12 16 0.000554257 0.000084326 -0.000407906 13 8 -0.000196115 -0.000173614 -0.000139699 14 6 -0.000190597 0.000033650 0.000108929 15 1 -0.000018431 0.000001405 0.000008281 16 1 -0.000018603 0.000005439 0.000011308 17 6 -0.000180654 0.000058007 0.000220494 18 1 -0.000024509 0.000004000 0.000023167 19 1 -0.000013171 0.000006042 0.000021568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554257 RMS 0.000134437 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023649632 at pt 143 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.69225 # 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 -2.727755 -1.191434 -0.536875 2 6 0 -1.620788 -1.544232 0.144601 3 6 0 -0.782499 -0.554443 0.843317 4 6 0 -1.179497 0.873728 0.725010 5 6 0 -2.412845 1.169908 -0.023872 6 6 0 -3.139904 0.204746 -0.618628 7 1 0 -3.350631 -1.926328 -1.044953 8 1 0 -1.304320 -2.584613 0.217890 9 1 0 -2.706045 2.218936 -0.077038 10 1 0 -4.049401 0.426373 -1.174049 11 8 0 1.951842 1.254784 -0.859395 12 16 0 2.260056 -0.119074 -0.857751 13 8 0 3.199337 -0.956650 -0.225082 14 6 0 -0.459213 1.874795 1.258183 15 1 0 -0.732307 2.916505 1.168794 16 1 0 0.461466 1.729743 1.805288 17 6 0 0.288684 -0.955580 1.548862 18 1 0 0.927070 -0.286764 2.107576 19 1 0 0.588157 -1.989224 1.643132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346942 0.000000 3 C 2.468746 1.473301 0.000000 4 C 2.873039 2.525499 1.487036 0.000000 5 C 2.436858 2.832366 2.526545 1.472988 0.000000 6 C 1.458036 2.439089 2.875936 2.469028 1.346806 7 H 1.089122 2.133868 3.470293 3.960670 3.392452 8 H 2.129973 1.089915 2.187474 3.497552 3.922206 9 H 3.441300 3.922798 3.498387 2.187056 1.090529 10 H 2.184042 3.394154 3.962879 3.470288 2.134026 11 O 5.290239 4.648245 3.694476 3.529989 4.444748 12 S 5.111866 4.254026 3.512879 3.914245 4.918621 13 O 5.939929 4.869859 4.142254 4.840160 6.004941 14 C 4.215480 3.778766 2.485523 1.343584 2.440739 15 H 4.875067 4.662247 3.486536 2.137723 2.701344 16 H 4.918347 4.220495 2.773147 2.143017 3.452666 17 C 3.674892 2.442242 1.343927 2.486092 3.780139 18 H 4.601010 3.453416 2.143042 2.774140 4.221374 19 H 4.047737 2.706114 2.139392 3.487699 4.665301 6 7 8 9 10 6 C 0.000000 7 H 2.183492 0.000000 8 H 3.442332 2.493090 0.000000 9 H 2.130379 4.305295 5.012574 0.000000 10 H 1.088483 2.457672 4.305694 2.494257 0.000000 11 O 5.204462 6.186285 5.148213 4.820537 6.066315 12 S 5.414943 5.897544 4.465496 5.544183 6.340883 13 O 6.456756 6.671922 4.809305 6.706699 7.440262 14 C 3.673906 5.302195 4.656472 2.636190 4.571993 15 H 4.042900 5.933745 5.611926 2.436050 4.763694 16 H 4.601179 6.001901 4.924581 3.716933 5.560858 17 C 4.218956 4.573275 2.638730 4.657199 5.305000 18 H 4.920777 5.561055 3.718887 4.924489 6.003573 19 H 4.881342 4.769047 2.442800 5.614211 5.939576 11 12 13 14 15 11 O 0.000000 12 S 1.408008 0.000000 13 O 2.617067 1.408564 0.000000 14 C 3.268293 3.980844 4.858205 0.000000 15 H 3.752269 4.719731 5.692280 1.080616 0.000000 16 H 3.089877 3.707401 4.339936 1.080747 1.799618 17 C 3.667629 3.221465 3.408633 2.941916 4.022427 18 H 3.497062 3.255478 3.324642 2.704734 3.727704 19 H 4.318086 3.542192 3.372640 4.021917 5.102431 16 17 18 19 16 H 0.000000 17 C 2.703066 0.000000 18 H 2.091522 1.080283 0.000000 19 H 3.724656 1.080273 1.796925 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): 1.6109587 0.5712992 0.5200890 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 324.1607211278 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: "chk.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128922865254E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.11D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-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 0.000025068 -0.000033385 -0.000031778 2 6 -0.000005579 0.000005686 0.000031456 3 6 -0.000095993 0.000009092 0.000120137 4 6 -0.000132821 0.000006704 0.000083179 5 6 -0.000118515 -0.000039733 0.000036400 6 6 -0.000035701 -0.000047638 -0.000012446 7 1 0.000011720 0.000000363 -0.000005018 8 1 0.000003528 0.000003741 0.000002153 9 1 -0.000013618 -0.000006422 0.000004336 10 1 -0.000000494 -0.000006611 -0.000003044 11 8 0.000455477 0.000079765 -0.000065262 12 16 0.000529582 0.000087294 -0.000384947 13 8 -0.000200949 -0.000155387 -0.000142857 14 6 -0.000171713 0.000030088 0.000093275 15 1 -0.000016393 0.000001313 0.000006611 16 1 -0.000016746 0.000004952 0.000009729 17 6 -0.000179086 0.000051651 0.000214528 18 1 -0.000024327 0.000003157 0.000022299 19 1 -0.000013442 0.000005368 0.000021248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529582 RMS 0.000128068 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025714125 at pt 143 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.96148 # 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 -2.726635 -1.193291 -0.538657 2 6 0 -1.621207 -1.544335 0.146195 3 6 0 -0.787959 -0.553510 0.849488 4 6 0 -1.186350 0.874132 0.729354 5 6 0 -2.418853 1.168195 -0.021806 6 6 0 -3.142075 0.201985 -0.619522 7 1 0 -3.345839 -1.928921 -1.050108 8 1 0 -1.302334 -2.584018 0.219025 9 1 0 -2.714605 2.216530 -0.074201 10 1 0 -4.050853 0.422046 -1.176746 11 8 0 1.969532 1.259248 -0.861933 12 16 0 2.269253 -0.116322 -0.866354 13 8 0 3.194257 -0.965811 -0.228853 14 6 0 -0.468067 1.876411 1.262888 15 1 0 -0.742376 2.917703 1.172656 16 1 0 0.451949 1.732757 1.811462 17 6 0 0.279641 -0.953300 1.561095 18 1 0 0.914678 -0.283436 2.122361 19 1 0 0.580223 -1.986499 1.656642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468752 1.473315 0.000000 4 C 2.873077 2.525501 1.487047 0.000000 5 C 2.436900 2.832363 2.526507 1.473017 0.000000 6 C 1.458055 2.439055 2.875870 2.469030 1.346802 7 H 1.089104 2.133870 3.470299 3.960680 3.392468 8 H 2.129985 1.089921 2.187471 3.497527 3.922208 9 H 3.441329 3.922779 3.498327 2.187075 1.090514 10 H 2.184038 3.394113 3.962803 3.470299 2.134021 11 O 5.307866 4.665813 3.717366 3.555292 4.469008 12 S 5.121147 4.266164 3.532958 3.932998 4.933719 13 O 5.933354 4.864571 4.146186 4.846985 6.008649 14 C 4.215420 3.778655 2.485507 1.343559 2.440815 15 H 4.875054 4.662161 3.486522 2.137711 2.701498 16 H 4.918152 4.220240 2.773046 2.142946 3.452696 17 C 3.674813 2.442231 1.343870 2.486047 3.779972 18 H 4.600871 3.453377 2.142922 2.773941 4.221032 19 H 4.047694 2.706151 2.139363 3.487671 4.665162 6 7 8 9 10 6 C 0.000000 7 H 2.183503 0.000000 8 H 3.442328 2.493143 0.000000 9 H 2.130375 4.305301 5.012560 0.000000 10 H 1.088486 2.457667 4.305688 2.494261 0.000000 11 O 5.225428 6.201049 5.161809 4.845416 6.086464 12 S 5.426298 5.903266 4.474797 5.559545 6.350584 13 O 6.454880 6.661449 4.799846 6.713111 7.437490 14 C 3.673893 5.302082 4.656294 2.636365 4.572018 15 H 4.042967 5.933672 5.611764 2.436387 4.763823 16 H 4.601082 6.001639 4.924218 3.717099 5.560807 17 C 4.218758 4.573219 2.638757 4.656987 5.304765 18 H 4.920447 5.560952 3.718939 4.924064 6.003191 19 H 4.881176 4.769043 2.442906 5.614015 5.939363 11 12 13 14 15 11 O 0.000000 12 S 1.407851 0.000000 13 O 2.617561 1.408429 0.000000 14 C 3.292057 3.999696 4.869921 0.000000 15 H 3.774184 4.736325 5.704646 1.080591 0.000000 16 H 3.110356 3.727249 4.354929 1.080740 1.799606 17 C 3.690822 3.248322 3.420388 2.941982 4.022445 18 H 3.521165 3.285607 3.345194 2.704739 3.727607 19 H 4.336851 3.565935 3.380839 4.021943 5.102421 16 17 18 19 16 H 0.000000 17 C 2.703198 0.000000 18 H 2.091844 1.080282 0.000000 19 H 3.724687 1.080268 1.796992 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): 1.6026395 0.5685674 0.5181846 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 323.8726671854 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: "chk.chk" B after Tr= -0.000450 0.000024 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129510829826E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-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 0.000023740 -0.000032680 -0.000028242 2 6 -0.000006749 0.000003889 0.000032427 3 6 -0.000090373 0.000004990 0.000117305 4 6 -0.000122814 0.000003966 0.000075816 5 6 -0.000109490 -0.000038759 0.000032518 6 6 -0.000032577 -0.000045739 -0.000011840 7 1 0.000011188 0.000000432 -0.000004429 8 1 0.000003124 0.000003390 0.000002372 9 1 -0.000012538 -0.000006112 0.000003850 10 1 -0.000000334 -0.000006267 -0.000002840 11 8 0.000435647 0.000075637 -0.000051927 12 16 0.000504897 0.000089667 -0.000361172 13 8 -0.000205001 -0.000138438 -0.000146119 14 6 -0.000154546 0.000026882 0.000079002 15 1 -0.000014552 0.000001181 0.000005118 16 1 -0.000015053 0.000004517 0.000008293 17 6 -0.000176877 0.000046204 0.000207721 18 1 -0.000024066 0.000002424 0.000021330 19 1 -0.000013625 0.000004816 0.000020817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504897 RMS 0.000122002 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 = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027872685 at pt 143 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.23071 # 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 -2.725543 -1.195196 -0.540338 2 6 0 -1.621704 -1.544537 0.147921 3 6 0 -0.793470 -0.552717 0.855747 4 6 0 -1.193013 0.874434 0.733519 5 6 0 -2.424691 1.166427 -0.019851 6 6 0 -3.144171 0.199192 -0.620411 7 1 0 -3.341109 -1.931531 -1.055117 8 1 0 -1.300501 -2.583537 0.220365 9 1 0 -2.722914 2.214081 -0.071545 10 1 0 -4.052234 0.417718 -1.179408 11 8 0 1.987321 1.263877 -0.864066 12 16 0 2.278384 -0.113369 -0.874928 13 8 0 3.188801 -0.974894 -0.232879 14 6 0 -0.476460 1.877920 1.267051 15 1 0 -0.751793 2.918823 1.175740 16 1 0 0.442948 1.735640 1.816983 17 6 0 0.270357 -0.951224 1.573597 18 1 0 0.901988 -0.280352 2.137494 19 1 0 0.571888 -1.984009 1.670572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468752 1.473328 0.000000 4 C 2.873104 2.525494 1.487056 0.000000 5 C 2.436941 2.832360 2.526463 1.473044 0.000000 6 C 1.458074 2.439023 2.875797 2.469027 1.346799 7 H 1.089085 2.133873 3.470301 3.960678 3.392482 8 H 2.130001 1.089927 2.187468 3.497491 3.922211 9 H 3.441358 3.922759 3.498257 2.187094 1.090499 10 H 2.184035 3.394071 3.962719 3.470306 2.134018 11 O 5.325684 4.683628 3.740396 3.580289 4.493111 12 S 5.130456 4.278452 3.553104 3.951387 4.948530 13 O 5.926426 4.859060 4.149918 4.853271 6.011816 14 C 4.215337 3.778525 2.485491 1.343536 2.440890 15 H 4.875014 4.662054 3.486506 2.137700 2.701651 16 H 4.917936 4.219967 2.772955 2.142881 3.452726 17 C 3.674733 2.442226 1.343817 2.486003 3.779790 18 H 4.600729 3.453344 2.142810 2.773753 4.220676 19 H 4.047642 2.706188 2.139331 3.487641 4.665005 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442325 2.493200 0.000000 9 H 2.130373 4.305308 5.012545 0.000000 10 H 1.088489 2.457664 4.305685 2.494268 0.000000 11 O 5.246439 6.216051 5.175746 4.870040 6.106688 12 S 5.437516 5.909051 4.484397 5.574534 6.360148 13 O 6.452534 6.650636 4.790302 6.718926 7.434237 14 C 3.673870 5.301942 4.656092 2.636550 4.572035 15 H 4.043022 5.933566 5.611576 2.436739 4.763944 16 H 4.600976 6.001348 4.923829 3.717274 5.560750 17 C 4.218546 4.573163 2.638802 4.656750 5.304511 18 H 4.920102 5.560847 3.719006 4.923613 6.002787 19 H 4.880991 4.769034 2.443026 5.613791 5.939123 11 12 13 14 15 11 O 0.000000 12 S 1.407707 0.000000 13 O 2.618024 1.408301 0.000000 14 C 3.314955 4.017770 4.880828 0.000000 15 H 3.795050 4.751989 5.716076 1.080567 0.000000 16 H 3.129803 3.746203 4.369054 1.080732 1.799590 17 C 3.714409 3.275583 3.432379 2.942068 4.022481 18 H 3.545695 3.316178 3.366091 2.704798 3.727558 19 H 4.356214 3.590403 3.389642 4.021985 5.102426 16 17 18 19 16 H 0.000000 17 C 2.703380 0.000000 18 H 2.092288 1.080281 0.000000 19 H 3.724761 1.080263 1.797061 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): 1.5944312 0.5658935 0.5163075 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 323.5898100344 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: "chk.chk" B after Tr= -0.000444 0.000014 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130069516081E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-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 0.000022458 -0.000032085 -0.000024821 2 6 -0.000007618 0.000002278 0.000033105 3 6 -0.000084689 0.000001546 0.000114064 4 6 -0.000113415 0.000001689 0.000068943 5 6 -0.000101235 -0.000037794 0.000028980 6 6 -0.000029860 -0.000044093 -0.000011110 7 1 0.000010661 0.000000464 -0.000003862 8 1 0.000002771 0.000003072 0.000002552 9 1 -0.000011555 -0.000005827 0.000003409 10 1 -0.000000218 -0.000005969 -0.000002625 11 8 0.000417743 0.000070983 -0.000040078 12 16 0.000479775 0.000091381 -0.000336368 13 8 -0.000208256 -0.000122618 -0.000149400 14 6 -0.000139025 0.000024012 0.000066046 15 1 -0.000012901 0.000001012 0.000003797 16 1 -0.000013520 0.000004129 0.000006990 17 6 -0.000173733 0.000041634 0.000199876 18 1 -0.000023693 0.000001803 0.000020248 19 1 -0.000013691 0.000004382 0.000020254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479775 RMS 0.000116127 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030142625 at pt 143 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.49994 # 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 -2.724478 -1.197156 -0.541910 2 6 0 -1.622267 -1.544838 0.149773 3 6 0 -0.799012 -0.552051 0.862064 4 6 0 -1.199494 0.874642 0.737500 5 6 0 -2.430373 1.164602 -0.018008 6 6 0 -3.146205 0.196357 -0.621285 7 1 0 -3.336443 -1.934173 -1.059957 8 1 0 -1.298800 -2.583163 0.221903 9 1 0 -2.730993 2.211587 -0.069068 10 1 0 -4.053563 0.413369 -1.182018 11 8 0 2.005258 1.268669 -0.865806 12 16 0 2.287416 -0.110224 -0.883424 13 8 0 3.182965 -0.983918 -0.237183 14 6 0 -0.484419 1.879337 1.270686 15 1 0 -0.760603 2.919876 1.178082 16 1 0 0.434442 1.738408 1.821865 17 6 0 0.260881 -0.949322 1.586297 18 1 0 0.889057 -0.277474 2.152882 19 1 0 0.563216 -1.981720 1.684845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468749 1.473340 0.000000 4 C 2.873120 2.525479 1.487062 0.000000 5 C 2.436981 2.832358 2.526412 1.473069 0.000000 6 C 1.458093 2.438991 2.875717 2.469018 1.346796 7 H 1.089067 2.133876 3.470299 3.960662 3.392496 8 H 2.130019 1.089932 2.187467 3.497445 3.922214 9 H 3.441388 3.922740 3.498177 2.187112 1.090484 10 H 2.184032 3.394030 3.962626 3.470308 2.134015 11 O 5.343744 4.701719 3.763574 3.605035 4.517124 12 S 5.139760 4.290832 3.573231 3.969370 4.963029 13 O 5.919139 4.853310 4.153432 4.859033 6.014461 14 C 4.215232 3.778375 2.485475 1.343514 2.440966 15 H 4.874949 4.661926 3.486491 2.137690 2.701804 16 H 4.917697 4.219674 2.772874 2.142822 3.452759 17 C 3.674650 2.442230 1.343768 2.485960 3.779592 18 H 4.600582 3.453318 2.142705 2.773576 4.220303 19 H 4.047580 2.706224 2.139296 3.487608 4.664828 6 7 8 9 10 6 C 0.000000 7 H 2.183525 0.000000 8 H 3.442325 2.493259 0.000000 9 H 2.130374 4.305316 5.012531 0.000000 10 H 1.088492 2.457664 4.305684 2.494281 0.000000 11 O 5.267562 6.231345 5.190041 4.894482 6.127058 12 S 5.448573 5.914875 4.494232 5.589133 6.369563 13 O 6.449727 6.639475 4.780645 6.724166 7.430509 14 C 3.673837 5.301773 4.655864 2.636745 4.572047 15 H 4.043065 5.933427 5.611361 2.437108 4.764057 16 H 4.600863 6.001027 4.923412 3.717459 5.560686 17 C 4.218321 4.573110 2.638866 4.656488 5.304236 18 H 4.919742 5.560741 3.719086 4.923134 6.002359 19 H 4.880784 4.769019 2.443161 5.613541 5.938855 11 12 13 14 15 11 O 0.000000 12 S 1.407576 0.000000 13 O 2.618456 1.408182 0.000000 14 C 3.337065 4.035048 4.890971 0.000000 15 H 3.814963 4.766732 5.726631 1.080544 0.000000 16 H 3.148284 3.764246 4.382364 1.080724 1.799571 17 C 3.738335 3.303097 3.444539 2.942175 4.022532 18 H 3.570566 3.347019 3.387254 2.704910 3.727554 19 H 4.376110 3.615435 3.398954 4.022042 5.102445 16 17 18 19 16 H 0.000000 17 C 2.703611 0.000000 18 H 2.092852 1.080280 0.000000 19 H 3.724877 1.080261 1.797133 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): 1.5863565 0.5632802 0.5144571 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 323.3123492837 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: "chk.chk" B after Tr= -0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130600071457E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.84D-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 0.000021190 -0.000031579 -0.000021471 2 6 -0.000008176 0.000000851 0.000033486 3 6 -0.000078929 -0.000001233 0.000110295 4 6 -0.000104556 -0.000000126 0.000062479 5 6 -0.000093663 -0.000036820 0.000025727 6 6 -0.000027518 -0.000042671 -0.000010250 7 1 0.000010131 0.000000460 -0.000003310 8 1 0.000002470 0.000002790 0.000002694 9 1 -0.000010657 -0.000005565 0.000003002 10 1 -0.000000139 -0.000005713 -0.000002400 11 8 0.000401502 0.000065645 -0.000029457 12 16 0.000453937 0.000092432 -0.000310463 13 8 -0.000210713 -0.000107772 -0.000152622 14 6 -0.000125061 0.000021460 0.000054334 15 1 -0.000011434 0.000000815 0.000002640 16 1 -0.000012142 0.000003787 0.000005808 17 6 -0.000169445 0.000037887 0.000190906 18 1 -0.000023180 0.000001294 0.000019057 19 1 -0.000013618 0.000004056 0.000019545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453937 RMS 0.000110364 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032553078 at pt 286 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.76917 # 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 -2.723442 -1.199183 -0.543360 2 6 0 -1.622881 -1.545233 0.151745 3 6 0 -0.804566 -0.551493 0.868408 4 6 0 -1.205798 0.874768 0.741290 5 6 0 -2.435913 1.162717 -0.016274 6 6 0 -3.148190 0.193467 -0.622133 7 1 0 -3.331849 -1.936867 -1.064600 8 1 0 -1.297208 -2.582891 0.223634 9 1 0 -2.738868 2.209040 -0.066768 10 1 0 -4.054862 0.408976 -1.184558 11 8 0 2.023404 1.273625 -0.867158 12 16 0 2.296314 -0.106900 -0.891794 13 8 0 3.176742 -0.992905 -0.241792 14 6 0 -0.491971 1.880674 1.273811 15 1 0 -0.768856 2.920871 1.179720 16 1 0 0.426400 1.741086 1.826129 17 6 0 0.251267 -0.947559 1.599119 18 1 0 0.875952 -0.274755 2.168422 19 1 0 0.554279 -1.979592 1.699371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468740 1.473351 0.000000 4 C 2.873125 2.525456 1.487067 0.000000 5 C 2.437020 2.832357 2.526356 1.473092 0.000000 6 C 1.458111 2.438961 2.875631 2.469004 1.346793 7 H 1.089049 2.133880 3.470294 3.960635 3.392509 8 H 2.130041 1.089938 2.187465 3.497389 3.922217 9 H 3.441418 3.922721 3.498088 2.187131 1.090469 10 H 2.184030 3.393990 3.962523 3.470305 2.134012 11 O 5.362106 4.720118 3.786907 3.629592 4.541125 12 S 5.149023 4.303239 3.593248 3.986906 4.977192 13 O 5.911486 4.847300 4.156705 4.864289 6.016599 14 C 4.215103 3.778204 2.485459 1.343493 2.441043 15 H 4.874860 4.661778 3.486475 2.137680 2.701959 16 H 4.917435 4.219361 2.772802 2.142768 3.452795 17 C 3.674565 2.442240 1.343723 2.485917 3.779378 18 H 4.600431 3.453298 2.142606 2.773408 4.219914 19 H 4.047511 2.706260 2.139259 3.487573 4.664633 6 7 8 9 10 6 C 0.000000 7 H 2.183536 0.000000 8 H 3.442327 2.493323 0.000000 9 H 2.130378 4.305327 5.012516 0.000000 10 H 1.088494 2.457665 4.305685 2.494298 0.000000 11 O 5.288872 6.246998 5.204710 4.918828 6.147657 12 S 5.459447 5.920715 4.504232 5.603330 6.378815 13 O 6.446464 6.627959 4.770839 6.728858 7.426316 14 C 3.673795 5.301575 4.655609 2.636953 4.572052 15 H 4.043097 5.933256 5.611119 2.437495 4.764164 16 H 4.600740 6.000674 4.922966 3.717656 5.560617 17 C 4.218081 4.573057 2.638948 4.656200 5.303941 18 H 4.919364 5.560633 3.719182 4.922625 6.001907 19 H 4.880558 4.768999 2.443312 5.613262 5.938559 11 12 13 14 15 11 O 0.000000 12 S 1.407457 0.000000 13 O 2.618860 1.408070 0.000000 14 C 3.358478 4.051522 4.900405 0.000000 15 H 3.834038 4.780569 5.736383 1.080522 0.000000 16 H 3.165871 3.781367 4.394927 1.080716 1.799549 17 C 3.762532 3.330701 3.456792 2.942300 4.022598 18 H 3.595674 3.377947 3.408593 2.705072 3.727593 19 H 4.396456 3.640851 3.408662 4.022114 5.102477 16 17 18 19 16 H 0.000000 17 C 2.703889 0.000000 18 H 2.093532 1.080279 0.000000 19 H 3.725033 1.080260 1.797207 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): 1.5784398 0.5607300 0.5126326 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 323.0404847930 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: "chk.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131103221573E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019916 -0.000031132 -0.000018177 2 6 -0.000008425 -0.000000393 0.000033576 3 6 -0.000073104 -0.000003356 0.000105930 4 6 -0.000096195 -0.000001504 0.000056350 5 6 -0.000086695 -0.000035828 0.000022714 6 6 -0.000025517 -0.000041450 -0.000009260 7 1 0.000009589 0.000000418 -0.000002770 8 1 0.000002215 0.000002544 0.000002800 9 1 -0.000009835 -0.000005325 0.000002624 10 1 -0.000000095 -0.000005496 -0.000002164 11 8 0.000386663 0.000059452 -0.000019810 12 16 0.000427274 0.000092876 -0.000283539 13 8 -0.000212394 -0.000093736 -0.000155724 14 6 -0.000112542 0.000019225 0.000043784 15 1 -0.000010139 0.000000602 0.000001635 16 1 -0.000010909 0.000003489 0.000004741 17 6 -0.000163895 0.000034893 0.000180827 18 1 -0.000022514 0.000000893 0.000017768 19 1 -0.000013395 0.000003830 0.000018695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427274 RMS 0.000104670 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035148529 at pt 286 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.03840 # 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 -2.722439 -1.201287 -0.544675 2 6 0 -1.623531 -1.545717 0.153829 3 6 0 -0.810106 -0.551026 0.874746 4 6 0 -1.211935 0.874823 0.744882 5 6 0 -2.441331 1.160768 -0.014649 6 6 0 -3.150142 0.190506 -0.622944 7 1 0 -3.327332 -1.939637 -1.069015 8 1 0 -1.295697 -2.582713 0.225551 9 1 0 -2.746569 2.206434 -0.064648 10 1 0 -4.056154 0.404512 -1.187008 11 8 0 2.041826 1.278742 -0.868118 12 16 0 2.305039 -0.103408 -0.899988 13 8 0 3.170123 -1.001880 -0.246733 14 6 0 -0.499153 1.881950 1.276443 15 1 0 -0.776615 2.921820 1.180695 16 1 0 0.418788 1.743700 1.829795 17 6 0 0.241579 -0.945894 1.611980 18 1 0 0.862745 -0.272144 2.184005 19 1 0 0.545162 -1.977582 1.714055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468727 1.473361 0.000000 4 C 2.873119 2.525425 1.487070 0.000000 5 C 2.437059 2.832357 2.526293 1.473114 0.000000 6 C 1.458130 2.438932 2.875537 2.468984 1.346790 7 H 1.089031 2.133884 3.470285 3.960595 3.392521 8 H 2.130065 1.089944 2.187465 3.497324 3.922222 9 H 3.441449 3.922702 3.497990 2.187150 1.090453 10 H 2.184028 3.393950 3.962412 3.470298 2.134011 11 O 5.380835 4.738859 3.810399 3.654023 4.565197 12 S 5.158209 4.315605 3.613056 4.003953 4.990991 13 O 5.903459 4.841005 4.159713 4.869061 6.018250 14 C 4.214952 3.778014 2.485443 1.343473 2.441122 15 H 4.874746 4.661611 3.486458 2.137670 2.702116 16 H 4.917150 4.219028 2.772737 2.142719 3.452835 17 C 3.674478 2.442258 1.343680 2.485875 3.779147 18 H 4.600276 3.453284 2.142513 2.773248 4.219506 19 H 4.047433 2.706297 2.139218 3.487536 4.664419 6 7 8 9 10 6 C 0.000000 7 H 2.183548 0.000000 8 H 3.442332 2.493390 0.000000 9 H 2.130383 4.305339 5.012502 0.000000 10 H 1.088497 2.457669 4.305689 2.494320 0.000000 11 O 5.310452 6.263081 5.219770 4.943167 6.168576 12 S 5.470114 5.926543 4.514321 5.617108 6.387890 13 O 6.442754 6.616077 4.760844 6.733029 7.421667 14 C 3.673744 5.301348 4.655327 2.637175 4.572053 15 H 4.043120 5.933053 5.610850 2.437903 4.764266 16 H 4.600609 6.000291 4.922490 3.717865 5.560543 17 C 4.217827 4.573006 2.639049 4.655887 5.303625 18 H 4.918970 5.560523 3.719293 4.922086 6.001429 19 H 4.880312 4.768976 2.443479 5.612956 5.938236 11 12 13 14 15 11 O 0.000000 12 S 1.407350 0.000000 13 O 2.619238 1.407965 0.000000 14 C 3.379287 4.067185 4.909189 0.000000 15 H 3.852396 4.793521 5.745409 1.080502 0.000000 16 H 3.182636 3.797560 4.406815 1.080707 1.799524 17 C 3.786922 3.358219 3.469052 2.942443 4.022678 18 H 3.620902 3.408768 3.430014 2.705282 3.727672 19 H 4.417156 3.666459 3.418641 4.022199 5.102520 16 17 18 19 16 H 0.000000 17 C 2.704212 0.000000 18 H 2.094323 1.080277 0.000000 19 H 3.725226 1.080260 1.797285 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): 1.5707066 0.5582458 0.5108329 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 322.7744442237 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: "chk.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131579437908E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.97D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018619 -0.000030725 -0.000014934 2 6 -0.000008379 -0.000001462 0.000033377 3 6 -0.000067242 -0.000004848 0.000100954 4 6 -0.000088294 -0.000002466 0.000050519 5 6 -0.000080271 -0.000034816 0.000019906 6 6 -0.000023824 -0.000040400 -0.000008158 7 1 0.000009031 0.000000342 -0.000002242 8 1 0.000002003 0.000002331 0.000002871 9 1 -0.000009081 -0.000005106 0.000002271 10 1 -0.000000083 -0.000005314 -0.000001914 11 8 0.000372975 0.000052192 -0.000010906 12 16 0.000399848 0.000092859 -0.000255808 13 8 -0.000213347 -0.000080355 -0.000158657 14 6 -0.000101353 0.000017298 0.000034303 15 1 -0.000009007 0.000000381 0.000000773 16 1 -0.000009814 0.000003235 0.000003775 17 6 -0.000157074 0.000032570 0.000169759 18 1 -0.000021688 0.000000597 0.000016401 19 1 -0.000013019 0.000003685 0.000017713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399848 RMS 0.000099042 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.037991524 at pt 286 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.30763 # 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 -2.721469 -1.203482 -0.545839 2 6 0 -1.624199 -1.546287 0.156019 3 6 0 -0.815606 -0.550628 0.881041 4 6 0 -1.217915 0.874820 0.748266 5 6 0 -2.446645 1.158750 -0.013136 6 6 0 -3.152078 0.187458 -0.623705 7 1 0 -3.322901 -1.942505 -1.073168 8 1 0 -1.294238 -2.582621 0.227647 9 1 0 -2.754123 2.203763 -0.062711 10 1 0 -4.057465 0.399948 -1.189348 11 8 0 2.060589 1.284015 -0.868672 12 16 0 2.313552 -0.099759 -0.907962 13 8 0 3.163098 -1.010871 -0.252037 14 6 0 -0.506001 1.883182 1.278597 15 1 0 -0.783942 2.922737 1.181044 16 1 0 0.411571 1.746280 1.832879 17 6 0 0.231882 -0.944287 1.624796 18 1 0 0.849515 -0.269586 2.199517 19 1 0 0.535956 -1.975641 1.728798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468708 1.473369 0.000000 4 C 2.873103 2.525388 1.487072 0.000000 5 C 2.437097 2.832359 2.526226 1.473135 0.000000 6 C 1.458150 2.438905 2.875436 2.468959 1.346788 7 H 1.089014 2.133888 3.470272 3.960544 3.392532 8 H 2.130093 1.089951 2.187466 3.497251 3.922228 9 H 3.441482 3.922684 3.497884 2.187169 1.090437 10 H 2.184027 3.393910 3.962292 3.470288 2.134010 11 O 5.399995 4.757968 3.834046 3.678386 4.589422 12 S 5.167279 4.327861 3.632553 4.020467 5.004401 13 O 5.895045 4.834397 4.162424 4.873368 6.019431 14 C 4.214779 3.777805 2.485426 1.343453 2.441203 15 H 4.874610 4.661425 3.486441 2.137661 2.702276 16 H 4.916843 4.218675 2.772679 2.142675 3.452877 17 C 3.674388 2.442283 1.343640 2.485833 3.778901 18 H 4.600116 3.453275 2.142426 2.773096 4.219081 19 H 4.047347 2.706334 2.139175 3.487497 4.664188 6 7 8 9 10 6 C 0.000000 7 H 2.183561 0.000000 8 H 3.442340 2.493460 0.000000 9 H 2.130392 4.305354 5.012489 0.000000 10 H 1.088499 2.457675 4.305696 2.494346 0.000000 11 O 5.332387 6.279667 5.235232 4.967591 6.189911 12 S 5.480548 5.932336 4.524418 5.630452 6.396776 13 O 6.438601 6.603816 4.750614 6.736707 7.416569 14 C 3.673684 5.301095 4.655020 2.637410 4.572049 15 H 4.043135 5.932821 5.610556 2.438332 4.764366 16 H 4.600471 5.999878 4.921985 3.718087 5.560463 17 C 4.217557 4.572957 2.639168 4.655548 5.303289 18 H 4.918558 5.560412 3.719419 4.921518 6.000928 19 H 4.880047 4.768951 2.443662 5.612623 5.937888 11 12 13 14 15 11 O 0.000000 12 S 1.407254 0.000000 13 O 2.619593 1.407868 0.000000 14 C 3.399582 4.082031 4.917385 0.000000 15 H 3.870156 4.805611 5.753792 1.080482 0.000000 16 H 3.198645 3.812821 4.418106 1.080699 1.799498 17 C 3.811415 3.385475 3.481230 2.942602 4.022771 18 H 3.646116 3.439283 3.451418 2.705537 3.727787 19 H 4.438098 3.692057 3.428756 4.022297 5.102575 16 17 18 19 16 H 0.000000 17 C 2.704577 0.000000 18 H 2.095217 1.080276 0.000000 19 H 3.725453 1.080263 1.797365 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): 1.5631843 0.5558309 0.5090573 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 322.5145124118 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: "chk.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132029105003E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017296 -0.000030337 -0.000011765 2 6 -0.000008057 -0.000002365 0.000032901 3 6 -0.000061390 -0.000005745 0.000095412 4 6 -0.000080836 -0.000003045 0.000044941 5 6 -0.000074347 -0.000033776 0.000017286 6 6 -0.000022407 -0.000039496 -0.000006956 7 1 0.000008457 0.000000234 -0.000001731 8 1 0.000001832 0.000002153 0.000002905 9 1 -0.000008384 -0.000004907 0.000001939 10 1 -0.000000098 -0.000005163 -0.000001656 11 8 0.000360189 0.000043687 -0.000002546 12 16 0.000371886 0.000092549 -0.000227588 13 8 -0.000213636 -0.000067488 -0.000161392 14 6 -0.000091378 0.000015674 0.000025807 15 1 -0.000008024 0.000000166 0.000000040 16 1 -0.000008843 0.000003021 0.000002899 17 6 -0.000149050 0.000030830 0.000157898 18 1 -0.000020709 0.000000399 0.000014980 19 1 -0.000012501 0.000003609 0.000016625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371886 RMS 0.000093513 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041153382 at pt 286 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.57686 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720536 -1.205780 -0.546837 2 6 0 -1.624866 -1.546936 0.158307 3 6 0 -0.821036 -0.550278 0.887258 4 6 0 -1.223744 0.874771 0.751432 5 6 0 -2.451872 1.156658 -0.011735 6 6 0 -3.154014 0.184306 -0.624403 7 1 0 -3.318564 -1.945496 -1.077021 8 1 0 -1.292799 -2.582605 0.229915 9 1 0 -2.761560 2.201018 -0.060963 10 1 0 -4.058821 0.395253 -1.191555 11 8 0 2.079756 1.289435 -0.868792 12 16 0 2.321812 -0.095966 -0.915669 13 8 0 3.155655 -1.019905 -0.257734 14 6 0 -0.512550 1.884392 1.280284 15 1 0 -0.790901 2.923636 1.180803 16 1 0 0.404715 1.748860 1.835395 17 6 0 0.222249 -0.942693 1.637482 18 1 0 0.836347 -0.267026 2.214846 19 1 0 0.526755 -1.973720 1.743500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468686 1.473377 0.000000 4 C 2.873078 2.525344 1.487074 0.000000 5 C 2.437135 2.832362 2.526153 1.473154 0.000000 6 C 1.458169 2.438878 2.875329 2.468928 1.346787 7 H 1.088997 2.133893 3.470256 3.960483 3.392544 8 H 2.130123 1.089957 2.187468 3.497171 3.922236 9 H 3.441516 3.922667 3.497769 2.187189 1.090421 10 H 2.184027 3.393871 3.962164 3.470273 2.134009 11 O 5.419645 4.777463 3.857830 3.702727 4.613874 12 S 5.176195 4.339931 3.651634 4.036400 5.017392 13 O 5.886234 4.827446 4.164808 4.877228 6.020158 14 C 4.214586 3.777578 2.485408 1.343434 2.441286 15 H 4.874454 4.661224 3.486424 2.137652 2.702440 16 H 4.916514 4.218304 2.772627 2.142635 3.452924 17 C 3.674295 2.442315 1.343603 2.485791 3.778640 18 H 4.599952 3.453272 2.142344 2.772951 4.218640 19 H 4.047255 2.706373 2.139130 3.487456 4.663940 6 7 8 9 10 6 C 0.000000 7 H 2.183574 0.000000 8 H 3.442351 2.493535 0.000000 9 H 2.130403 4.305370 5.012477 0.000000 10 H 1.088501 2.457683 4.305705 2.494376 0.000000 11 O 5.354754 6.296825 5.251093 4.992186 6.211752 12 S 5.490724 5.938067 4.534440 5.643344 6.405457 13 O 6.434011 6.591166 4.740103 6.739919 7.411029 14 C 3.673616 5.300816 4.654689 2.637658 4.572041 15 H 4.043142 5.932562 5.610239 2.438782 4.764462 16 H 4.600325 5.999437 4.921454 3.718322 5.560380 17 C 4.217275 4.572909 2.639304 4.655186 5.302934 18 H 4.918131 5.560300 3.719559 4.920923 6.000404 19 H 4.879764 4.768922 2.443861 5.612267 5.937515 11 12 13 14 15 11 O 0.000000 12 S 1.407169 0.000000 13 O 2.619924 1.407777 0.000000 14 C 3.419438 4.096051 4.925055 0.000000 15 H 3.887431 4.816863 5.761615 1.080464 0.000000 16 H 3.213947 3.827138 4.428873 1.080691 1.799469 17 C 3.835902 3.412285 3.493233 2.942777 4.022876 18 H 3.671166 3.469292 3.472703 2.705833 3.727935 19 H 4.459155 3.717440 3.438868 4.022407 5.102640 16 17 18 19 16 H 0.000000 17 C 2.704981 0.000000 18 H 2.096207 1.080274 0.000000 19 H 3.725713 1.080268 1.797447 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): 1.5559013 0.5534896 0.5073053 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 322.2610579307 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: "chk.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132452665165E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.72D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015963 -0.000029948 -0.000008695 2 6 -0.000007478 -0.000003108 0.000032169 3 6 -0.000055613 -0.000006099 0.000089360 4 6 -0.000073811 -0.000003279 0.000039612 5 6 -0.000068880 -0.000032708 0.000014851 6 6 -0.000021242 -0.000038712 -0.000005671 7 1 0.000007868 0.000000098 -0.000001244 8 1 0.000001697 0.000002005 0.000002910 9 1 -0.000007744 -0.000004729 0.000001629 10 1 -0.000000134 -0.000005040 -0.000001390 11 8 0.000348071 0.000033753 0.000005433 12 16 0.000343696 0.000092215 -0.000199320 13 8 -0.000213299 -0.000055061 -0.000163870 14 6 -0.000082508 0.000014340 0.000018201 15 1 -0.000007174 -0.000000036 -0.000000581 16 1 -0.000007987 0.000002847 0.000002107 17 6 -0.000139973 0.000029587 0.000145501 18 1 -0.000019597 0.000000289 0.000013541 19 1 -0.000011855 0.000003585 0.000015459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348071 RMS 0.000088140 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044703896 at pt 286 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.84609 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719640 -1.208192 -0.547653 2 6 0 -1.625511 -1.547657 0.160683 3 6 0 -0.826365 -0.549952 0.893356 4 6 0 -1.229429 0.874692 0.754366 5 6 0 -2.457031 1.154489 -0.010450 6 6 0 -3.155968 0.181033 -0.625025 7 1 0 -3.314330 -1.948636 -1.080538 8 1 0 -1.291346 -2.582655 0.232344 9 1 0 -2.768910 2.198193 -0.059407 10 1 0 -4.060250 0.390398 -1.193603 11 8 0 2.099376 1.294988 -0.868437 12 16 0 2.329777 -0.092039 -0.923068 13 8 0 3.147781 -1.029007 -0.263855 14 6 0 -0.518833 1.885601 1.281510 15 1 0 -0.797554 2.924531 1.179999 16 1 0 0.398190 1.751473 1.837346 17 6 0 0.212753 -0.941070 1.649951 18 1 0 0.823327 -0.264408 2.229877 19 1 0 0.517660 -1.971768 1.758060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468659 1.473384 0.000000 4 C 2.873045 2.525296 1.487074 0.000000 5 C 2.437173 2.832368 2.526075 1.473172 0.000000 6 C 1.458189 2.438853 2.875216 2.468893 1.346785 7 H 1.088981 2.133898 3.470236 3.960412 3.392555 8 H 2.130157 1.089964 2.187470 3.497083 3.922247 9 H 3.441551 3.922651 3.497647 2.187209 1.090405 10 H 2.184028 3.393833 3.962028 3.470255 2.134010 11 O 5.439828 4.797343 3.881711 3.727073 4.638612 12 S 5.184916 4.351741 3.670193 4.051704 5.029934 13 O 5.877013 4.820119 4.166830 4.880656 6.020447 14 C 4.214374 3.777335 2.485390 1.343415 2.441372 15 H 4.874280 4.661008 3.486407 2.137644 2.702607 16 H 4.916168 4.217918 2.772582 2.142600 3.452974 17 C 3.674200 2.442352 1.343568 2.485750 3.778365 18 H 4.599784 3.453274 2.142267 2.772812 4.218184 19 H 4.047156 2.706412 2.139083 3.487414 4.663678 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442364 2.493613 0.000000 9 H 2.130416 4.305389 5.012467 0.000000 10 H 1.088504 2.457694 4.305717 2.494410 0.000000 11 O 5.377618 6.314609 5.267337 5.017022 6.234180 12 S 5.500618 5.943710 4.544302 5.655765 6.413921 13 O 6.428988 6.578113 4.729259 6.742688 7.405056 14 C 3.673542 5.300514 4.654336 2.637919 4.572029 15 H 4.043143 5.932280 5.609901 2.439250 4.764557 16 H 4.600173 5.998971 4.920897 3.718569 5.560294 17 C 4.216979 4.572863 2.639456 4.654803 5.302562 18 H 4.917689 5.560186 3.719711 4.920303 5.999859 19 H 4.879466 4.768891 2.444074 5.611889 5.937121 11 12 13 14 15 11 O 0.000000 12 S 1.407094 0.000000 13 O 2.620234 1.407694 0.000000 14 C 3.438912 4.109235 4.932257 0.000000 15 H 3.904318 4.827296 5.768955 1.080447 0.000000 16 H 3.228571 3.840502 4.439185 1.080683 1.799438 17 C 3.860257 3.438470 3.504965 2.942964 4.022990 18 H 3.695885 3.498595 3.493766 2.706166 3.728113 19 H 4.480179 3.742405 3.448836 4.022526 5.102714 16 17 18 19 16 H 0.000000 17 C 2.705418 0.000000 18 H 2.097283 1.080271 0.000000 19 H 3.726000 1.080275 1.797532 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): 1.5488884 0.5512268 0.5055774 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 322.0145606750 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: "chk.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132850725738E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.59D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014637 -0.000029538 -0.000005771 2 6 -0.000006667 -0.000003695 0.000031210 3 6 -0.000049979 -0.000005981 0.000082940 4 6 -0.000067214 -0.000003212 0.000034528 5 6 -0.000063852 -0.000031618 0.000012604 6 6 -0.000020289 -0.000038029 -0.000004337 7 1 0.000007270 -0.000000061 -0.000000790 8 1 0.000001595 0.000001893 0.000002881 9 1 -0.000007158 -0.000004568 0.000001345 10 1 -0.000000190 -0.000004941 -0.000001116 11 8 0.000336402 0.000022250 0.000013154 12 16 0.000315749 0.000092031 -0.000171408 13 8 -0.000212456 -0.000042936 -0.000166112 14 6 -0.000074632 0.000013286 0.000011390 15 1 -0.000006449 -0.000000214 -0.000001103 16 1 -0.000007234 0.000002709 0.000001388 17 6 -0.000130067 0.000028765 0.000132852 18 1 -0.000018370 0.000000252 0.000012105 19 1 -0.000011097 0.000003606 0.000014239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336402 RMS 0.000083005 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048763810 at pt 381 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 12.11531 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766279 -1.137629 -0.431956 2 6 0 -1.611743 -1.553284 0.144331 3 6 0 -0.632113 -0.603756 0.661603 4 6 0 -0.931753 0.813580 0.528602 5 6 0 -2.175412 1.197865 -0.124544 6 6 0 -3.057792 0.271711 -0.573566 7 1 0 -3.504676 -1.848196 -0.804033 8 1 0 -1.383547 -2.612387 0.256164 9 1 0 -2.373230 2.265261 -0.228897 10 1 0 -3.994995 0.554640 -1.047351 11 8 0 1.399210 1.190447 -0.523552 12 16 0 1.930055 -0.169519 -0.579279 13 8 0 3.206312 -0.647269 -0.148197 14 6 0 0.011507 1.761698 0.853236 15 1 0 -0.093922 2.799321 0.556938 16 1 0 0.818396 1.592464 1.558229 17 6 0 0.595025 -1.038547 1.109639 18 1 0 1.197846 -0.469869 1.810884 19 1 0 0.850415 -2.090573 1.129950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355666 0.000000 3 C 2.456737 1.459058 0.000000 4 C 2.845236 2.492408 1.454756 0.000000 5 C 2.428612 2.821142 2.499127 1.456352 0.000000 6 C 1.446123 2.436604 2.859371 2.455287 1.355720 7 H 1.090219 2.137653 3.456637 3.934577 3.392217 8 H 2.135502 1.089164 2.182575 3.466350 3.910244 9 H 3.431527 3.911579 3.472137 2.181522 1.090576 10 H 2.179960 3.397549 3.946059 3.454580 2.139204 11 O 4.772801 4.127950 2.958045 2.585043 3.596830 12 S 4.797342 3.870756 2.879767 3.222395 4.351021 13 O 5.999401 4.911221 3.923159 4.440239 5.689291 14 C 4.215911 3.758536 2.458931 1.376247 2.461011 15 H 4.859936 4.628088 3.446960 2.155442 2.713241 16 H 4.925864 4.219054 2.780521 2.174814 3.456923 17 C 3.699284 2.463047 1.376825 2.469622 3.768298 18 H 4.603316 3.441654 2.165069 2.797621 4.231559 19 H 4.053163 2.705983 2.151247 3.460036 4.641466 6 7 8 9 10 6 C 0.000000 7 H 2.178721 0.000000 8 H 3.436505 2.491424 0.000000 9 H 2.135804 4.304820 5.000620 0.000000 10 H 1.087599 2.464394 4.306840 2.495237 0.000000 11 O 4.550983 5.775822 4.776320 3.933618 5.456745 12 S 5.007328 5.692519 4.200658 4.956731 5.987463 13 O 6.345428 6.849066 5.009192 6.294492 7.356078 14 C 3.698164 5.304848 4.629825 2.666751 4.595789 15 H 4.056029 5.923250 5.571371 2.469413 4.778148 16 H 4.616684 6.008941 4.921859 3.719268 5.570894 17 C 4.230015 4.596218 2.668359 4.638682 5.315932 18 H 4.934166 5.554393 3.697449 4.939051 6.015374 19 H 4.874057 4.771357 2.454868 5.586738 5.934289 11 12 13 14 15 11 O 0.000000 12 S 1.460962 0.000000 13 O 2.604555 1.429303 0.000000 14 C 2.036564 3.076122 4.124653 0.000000 15 H 2.446503 3.768486 4.823665 1.084237 0.000000 16 H 2.198358 2.984848 3.691942 1.084770 1.814225 17 C 2.877923 2.321629 2.924734 2.871865 3.938192 18 H 2.871722 2.517781 2.811299 2.702662 3.732110 19 H 3.714880 2.788823 3.044181 3.952256 5.013100 16 17 18 19 16 H 0.000000 17 C 2.678311 0.000000 18 H 2.112116 1.085602 0.000000 19 H 3.707993 1.082772 1.791943 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): 2.0254998 0.6935725 0.5933934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6760125100 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: "chk.chk" B after Tr= 0.021082 -0.003766 -0.017996 Rot= 0.999996 -0.000239 -0.001391 0.002337 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392772819475E-02 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9999 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=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.32D-07 Max=6.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.64D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.92D-09 Max=5.49D-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 -0.000176239 0.000296787 0.000015209 2 6 0.000287511 0.000158390 0.000281477 3 6 -0.000543934 0.000373894 -0.000567944 4 6 -0.000266211 -0.000788543 -0.000512305 5 6 0.000496119 0.000002234 0.000222141 6 6 -0.000019055 -0.000271996 0.000086507 7 1 0.000005749 0.000003508 0.000008074 8 1 0.000003795 0.000008355 0.000009312 9 1 0.000025789 -0.000005299 0.000005764 10 1 0.000005703 0.000011993 0.000017909 11 8 -0.002325723 0.001086242 0.002097199 12 16 -0.001703030 -0.001083816 0.001816181 13 8 -0.000108143 0.000370324 0.000195188 14 6 0.002651385 -0.000534410 -0.001926547 15 1 0.000154621 -0.000073952 -0.000175225 16 1 -0.000187906 0.000059667 0.000058363 17 6 0.001779881 0.000503050 -0.001636440 18 1 -0.000119470 -0.000111903 0.000070893 19 1 0.000039159 -0.000004523 -0.000065756 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651385 RMS 0.000818772 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 = 0.000005631 at pt 34 Maximum DWI gradient std dev = 0.113505176 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 0.26914 # OF POINTS ALONG THE PATH = 46 # 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 -2.766889 -1.136192 -0.431566 2 6 0 -1.610702 -1.552146 0.145810 3 6 0 -0.633300 -0.602044 0.658429 4 6 0 -0.931448 0.809779 0.525381 5 6 0 -2.172739 1.197380 -0.123367 6 6 0 -3.057665 0.270710 -0.572768 7 1 0 -3.504186 -1.848154 -0.803321 8 1 0 -1.383118 -2.611299 0.257342 9 1 0 -2.370900 2.264618 -0.227805 10 1 0 -3.994574 0.555877 -1.045631 11 8 0 1.386269 1.195022 -0.511084 12 16 0 1.924675 -0.171796 -0.573841 13 8 0 3.205755 -0.645210 -0.147096 14 6 0 0.028993 1.756023 0.837545 15 1 0 -0.075914 2.792461 0.535113 16 1 0 0.814742 1.591817 1.568148 17 6 0 0.605921 -1.034075 1.096210 18 1 0 1.193299 -0.473921 1.817642 19 1 0 0.855967 -2.087581 1.119665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357627 0.000000 3 C 2.454711 1.456292 0.000000 4 C 2.841020 2.486795 1.449082 0.000000 5 C 2.427665 2.819261 2.493793 1.453241 0.000000 6 C 1.443558 2.435746 2.855712 2.453023 1.357856 7 H 1.090275 2.138634 3.454199 3.930526 3.392693 8 H 2.136669 1.089054 2.181789 3.461159 3.908257 9 H 3.429845 3.909627 3.467336 2.180796 1.090493 10 H 2.178849 3.397962 3.942431 3.451852 2.140369 11 O 4.763360 4.118286 2.945483 2.567973 3.580065 12 S 4.791771 3.862920 2.871731 3.213910 4.343544 13 O 5.999538 4.909845 3.922891 4.436853 5.685411 14 C 4.218117 3.756472 2.455850 1.383934 2.466386 15 H 4.859025 4.624148 3.442172 2.159412 2.715613 16 H 4.926355 4.217858 2.781626 2.179020 3.455698 17 C 3.704102 2.466794 1.383464 2.467620 3.766657 18 H 4.602242 3.438024 2.167177 2.798638 4.229772 19 H 4.054201 2.705465 2.153480 3.455824 4.637796 6 7 8 9 10 6 C 0.000000 7 H 2.177641 0.000000 8 H 3.434991 2.491250 0.000000 9 H 2.136894 4.304701 4.998565 0.000000 10 H 1.087529 2.465473 4.306791 2.494985 0.000000 11 O 4.539461 5.767398 4.769493 3.916708 5.444972 12 S 5.001952 5.686420 4.193273 4.950538 5.982441 13 O 6.344330 6.848431 5.008676 6.290683 7.354911 14 C 3.704402 5.307155 4.626467 2.674533 4.601717 15 H 4.059244 5.922817 5.566557 2.475403 4.780895 16 H 4.617833 6.009194 4.920872 3.718390 5.570865 17 C 4.231998 4.600426 2.673501 4.636363 5.317893 18 H 4.933480 5.551966 3.693351 4.938317 6.014387 19 H 4.872615 4.771388 2.455888 5.583009 5.933307 11 12 13 14 15 11 O 0.000000 12 S 1.470378 0.000000 13 O 2.613326 1.430873 0.000000 14 C 1.993920 3.049936 4.102103 0.000000 15 H 2.405061 3.744190 4.801285 1.084746 0.000000 16 H 2.192554 2.988377 3.696389 1.085424 1.817134 17 C 2.856784 2.296021 2.907948 2.860840 3.927099 18 H 2.871511 2.519004 2.817714 2.699787 3.731627 19 H 3.703518 2.771341 3.034241 3.941671 5.002491 16 17 18 19 16 H 0.000000 17 C 2.676124 0.000000 18 H 2.114906 1.085933 0.000000 19 H 3.706859 1.083027 1.790213 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): 2.0385950 0.6959465 0.5946392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9904272249 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: "chk.chk" B after Tr= 0.000200 -0.000080 -0.000112 Rot= 1.000000 0.000032 -0.000003 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.465407689063E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 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=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.24D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.02D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000323912 0.000591503 0.000060124 2 6 0.000514298 0.000380543 0.000581305 3 6 -0.000817093 0.000666099 -0.001179649 4 6 -0.000324743 -0.001543102 -0.001153778 5 6 0.001012883 -0.000077399 0.000503590 6 6 -0.000020832 -0.000518941 0.000223352 7 1 0.000016148 0.000003660 0.000015791 8 1 0.000011533 0.000025658 0.000026397 9 1 0.000060617 -0.000016310 0.000024409 10 1 0.000012262 0.000031297 0.000040252 11 8 -0.005734054 0.002473568 0.005324450 12 16 -0.004326998 -0.002412015 0.004570281 13 8 -0.000239813 0.000826899 0.000464117 14 6 0.006205654 -0.001639119 -0.004946692 15 1 0.000428885 -0.000161967 -0.000506062 16 1 -0.000300267 0.000064968 0.000185809 17 6 0.003913691 0.001433285 -0.004127222 18 1 -0.000222001 -0.000201754 0.000138654 19 1 0.000133743 0.000073128 -0.000245128 ------------------------------------------------------------------- Cartesian Forces: Max 0.006205654 RMS 0.001981196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005370 at pt 68 Maximum DWI gradient std dev = 0.037719137 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 0.53826 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767671 -1.134609 -0.431326 2 6 0 -1.609522 -1.550974 0.147401 3 6 0 -0.635097 -0.600224 0.655143 4 6 0 -0.931785 0.805661 0.522135 5 6 0 -2.170083 1.196943 -0.121929 6 6 0 -3.057660 0.269393 -0.572066 7 1 0 -3.503565 -1.848197 -0.802894 8 1 0 -1.382622 -2.610221 0.258270 9 1 0 -2.368760 2.263943 -0.226820 10 1 0 -3.994065 0.557048 -1.044297 11 8 0 1.373146 1.200641 -0.498827 12 16 0 1.919692 -0.174431 -0.568695 13 8 0 3.205426 -0.643519 -0.146000 14 6 0 0.047025 1.750523 0.821962 15 1 0 -0.059944 2.786309 0.515799 16 1 0 0.809486 1.592324 1.579071 17 6 0 0.617037 -1.029499 1.083327 18 1 0 1.187508 -0.478720 1.825617 19 1 0 0.860768 -2.084654 1.110641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359998 0.000000 3 C 2.452316 1.453008 0.000000 4 C 2.836232 2.480621 1.442992 0.000000 5 C 2.426721 2.817413 2.487937 1.449587 0.000000 6 C 1.440528 2.434845 2.851506 2.450347 1.360429 7 H 1.090326 2.139813 3.451292 3.925903 3.393342 8 H 2.138068 1.088935 2.180915 3.455593 3.906296 9 H 3.427989 3.907695 3.462210 2.180004 1.090396 10 H 2.177493 3.398521 3.938279 3.448633 2.141761 11 O 4.754399 4.109174 2.933905 2.551682 3.563220 12 S 4.786668 3.855259 2.864617 3.206464 4.336650 13 O 6.000040 4.908492 3.923433 4.434304 5.681900 14 C 4.221047 3.754873 2.453392 1.393102 2.472438 15 H 4.858233 4.620491 3.437851 2.164050 2.717621 16 H 4.926856 4.216824 2.783474 2.183570 3.453630 17 C 3.709646 2.470923 1.391208 2.466090 3.765332 18 H 4.600807 3.433586 2.169484 2.800018 4.227789 19 H 4.055345 2.704622 2.156067 3.451595 4.634023 6 7 8 9 10 6 C 0.000000 7 H 2.176304 0.000000 8 H 3.433276 2.491014 0.000000 9 H 2.138226 4.304573 4.996525 0.000000 10 H 1.087475 2.466590 4.306728 2.494670 0.000000 11 O 4.528203 5.759356 4.763415 3.899545 5.433112 12 S 4.997102 5.680499 4.185956 4.945035 5.977774 13 O 6.343594 6.847870 5.008147 6.287402 7.353977 14 C 3.711621 5.310145 4.623606 2.683199 4.608440 15 H 4.062587 5.922510 5.562224 2.480922 4.783389 16 H 4.618696 6.009439 4.920491 3.716660 5.570275 17 C 4.234483 4.605156 2.679186 4.634461 5.320355 18 H 4.932546 5.548937 3.688555 4.937787 6.013145 19 H 4.871049 4.771261 2.456737 5.579333 5.932264 11 12 13 14 15 11 O 0.000000 12 S 1.481357 0.000000 13 O 2.623484 1.432420 0.000000 14 C 1.950756 3.024278 4.079692 0.000000 15 H 2.365915 3.723045 4.781668 1.085371 0.000000 16 H 2.188330 2.994474 3.703430 1.086088 1.819906 17 C 2.836976 2.270953 2.891364 2.849868 3.916731 18 H 2.873631 2.522185 2.826027 2.697694 3.732583 19 H 3.694061 2.755076 3.025465 3.931170 4.992778 16 17 18 19 16 H 0.000000 17 C 2.675211 0.000000 18 H 2.119648 1.086180 0.000000 19 H 3.707050 1.083284 1.788008 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): 2.0509120 0.6981601 0.5957652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2781532538 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: "chk.chk" B after Tr= 0.000142 -0.000070 -0.000058 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612342343300E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-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=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.97D-08 Max=4.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.74D-09 Max=7.22D-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 -0.000597234 0.001043785 0.000068617 2 6 0.000863464 0.000711832 0.001047536 3 6 -0.001435655 0.001084659 -0.002077515 4 6 -0.000582883 -0.002619267 -0.002024567 5 6 0.001688324 -0.000182742 0.000986030 6 6 -0.000063788 -0.000967669 0.000377986 7 1 0.000035740 0.000000503 0.000015905 8 1 0.000024754 0.000049403 0.000039754 9 1 0.000103667 -0.000033114 0.000045063 10 1 0.000024958 0.000056476 0.000055830 11 8 -0.010503575 0.004953747 0.009646816 12 16 -0.007504043 -0.004564545 0.007908363 13 8 -0.000232182 0.001244461 0.000865943 14 6 0.011193934 -0.003123543 -0.009084490 15 1 0.000737012 -0.000279706 -0.000873121 16 1 -0.000468219 0.000104846 0.000416903 17 6 0.006881295 0.002709502 -0.007336520 18 1 -0.000386984 -0.000325171 0.000335387 19 1 0.000221415 0.000136542 -0.000413923 ------------------------------------------------------------------- Cartesian Forces: Max 0.011193934 RMS 0.003569086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005508 at pt 68 Maximum DWI gradient std dev = 0.016094270 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.80743 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768626 -1.132903 -0.431210 2 6 0 -1.608219 -1.549784 0.149107 3 6 0 -0.637388 -0.598444 0.651740 4 6 0 -0.932650 0.801393 0.518825 5 6 0 -2.167439 1.196576 -0.120262 6 6 0 -3.057762 0.267800 -0.571439 7 1 0 -3.502836 -1.848314 -0.802708 8 1 0 -1.382109 -2.609186 0.258977 9 1 0 -2.366783 2.263263 -0.225944 10 1 0 -3.993479 0.558175 -1.043308 11 8 0 1.359887 1.207166 -0.486719 12 16 0 1.915063 -0.177359 -0.563845 13 8 0 3.205292 -0.642111 -0.144887 14 6 0 0.065501 1.745178 0.806484 15 1 0 -0.045672 2.780797 0.498671 16 1 0 0.802923 1.593834 1.590375 17 6 0 0.628271 -1.024930 1.071038 18 1 0 1.180698 -0.484118 1.834426 19 1 0 0.864908 -2.081911 1.102774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362756 0.000000 3 C 2.449613 1.449206 0.000000 4 C 2.831056 2.474089 1.436799 0.000000 5 C 2.425817 2.815631 2.481761 1.445443 0.000000 6 C 1.437092 2.433922 2.846885 2.447345 1.363400 7 H 1.090361 2.141178 3.447953 3.920874 3.394167 8 H 2.139673 1.088820 2.179898 3.449867 3.904406 9 H 3.426012 3.905818 3.456950 2.179101 1.090288 10 H 2.175931 3.399237 3.933739 3.445009 2.143360 11 O 4.745906 4.100573 2.923256 2.536039 3.546326 12 S 4.782008 3.847774 2.858316 3.199937 4.330275 13 O 6.000879 4.907156 3.924629 4.432469 5.678698 14 C 4.224632 3.753699 2.451645 1.403490 2.479081 15 H 4.857593 4.617107 3.434069 2.169142 2.719325 16 H 4.927257 4.215826 2.785967 2.188241 3.450673 17 C 3.715820 2.475342 1.399856 2.465132 3.764344 18 H 4.599043 3.428411 2.171924 2.801711 4.225584 19 H 4.056635 2.703515 2.158934 3.447557 4.630272 6 7 8 9 10 6 C 0.000000 7 H 2.174745 0.000000 8 H 3.431392 2.490699 0.000000 9 H 2.139788 4.304456 4.994546 0.000000 10 H 1.087448 2.467754 4.306666 2.494304 0.000000 11 O 4.517212 5.751685 4.758061 3.882191 5.421209 12 S 4.992715 5.674749 4.178775 4.940143 5.973421 13 O 6.343163 6.847381 5.007668 6.284567 7.353240 14 C 3.719689 5.313728 4.621236 2.692642 4.615845 15 H 4.066076 5.922351 5.558366 2.486053 4.785700 16 H 4.619166 6.009558 4.920606 3.714052 5.569053 17 C 4.237420 4.610307 2.685319 4.633004 5.323275 18 H 4.931340 5.545358 3.683196 4.937393 6.011642 19 H 4.869442 4.771017 2.457457 5.575827 5.931243 11 12 13 14 15 11 O 0.000000 12 S 1.493679 0.000000 13 O 2.634804 1.433949 0.000000 14 C 1.907162 2.999138 4.057406 0.000000 15 H 2.328713 3.704606 4.764371 1.086101 0.000000 16 H 2.184958 3.002439 3.712406 1.086822 1.822310 17 C 2.818532 2.246565 2.875076 2.839049 3.907092 18 H 2.877544 2.526875 2.835775 2.696310 3.734688 19 H 3.686396 2.740030 3.017794 3.920898 4.983977 16 17 18 19 16 H 0.000000 17 C 2.675470 0.000000 18 H 2.126066 1.086469 0.000000 19 H 3.708462 1.083610 1.785492 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): 2.0624491 0.7002276 0.5967771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5423190699 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: "chk.chk" B after Tr= 0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000017 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854867588600E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-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 -0.001003050 0.001638826 0.000042204 2 6 0.001323565 0.001105237 0.001661001 3 6 -0.002319887 0.001479788 -0.003223684 4 6 -0.001057564 -0.003878186 -0.003131128 5 6 0.002488887 -0.000270075 0.001661414 6 6 -0.000152634 -0.001619485 0.000548477 7 1 0.000063392 -0.000006386 0.000008515 8 1 0.000039879 0.000075595 0.000047104 9 1 0.000151139 -0.000053181 0.000063844 10 1 0.000044450 0.000086752 0.000062544 11 8 -0.016400969 0.008585029 0.014845483 12 16 -0.011004671 -0.007606185 0.011641478 13 8 -0.000102098 0.001623657 0.001376370 14 6 0.017422419 -0.004891052 -0.014121209 15 1 0.001042204 -0.000403313 -0.001228317 16 1 -0.000711102 0.000195214 0.000710822 17 6 0.010486707 0.004229234 -0.010985835 18 1 -0.000617317 -0.000495195 0.000603877 19 1 0.000306649 0.000203727 -0.000582959 ------------------------------------------------------------------- Cartesian Forces: Max 0.017422419 RMS 0.005506263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003961 at pt 69 Maximum DWI gradient std dev = 0.008334768 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.07662 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.769725 -1.131121 -0.431177 2 6 0 -1.606825 -1.548603 0.150904 3 6 0 -0.639944 -0.596874 0.648240 4 6 0 -0.933843 0.797209 0.515429 5 6 0 -2.164822 1.196286 -0.118417 6 6 0 -3.057943 0.266007 -0.570854 7 1 0 -3.502021 -1.848490 -0.802697 8 1 0 -1.381619 -2.608224 0.259499 9 1 0 -2.364934 2.262602 -0.225172 10 1 0 -3.992827 0.559285 -1.042600 11 8 0 1.346535 1.214456 -0.474697 12 16 0 1.910688 -0.180538 -0.559222 13 8 0 3.205306 -0.640891 -0.143754 14 6 0 0.084280 1.739903 0.791059 15 1 0 -0.032790 2.775804 0.483405 16 1 0 0.795326 1.596204 1.601472 17 6 0 0.639495 -1.020406 1.059266 18 1 0 1.173213 -0.489934 1.843509 19 1 0 0.868667 -2.079328 1.095590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365813 0.000000 3 C 2.446738 1.444988 0.000000 4 C 2.825771 2.467513 1.430903 0.000000 5 C 2.424984 2.813949 2.475568 1.440948 0.000000 6 C 1.433369 2.432999 2.842089 2.444174 1.366669 7 H 1.090369 2.142675 3.444306 3.915702 3.395144 8 H 2.141426 1.088718 2.178700 3.444268 3.902631 9 H 3.423982 3.904030 3.451817 2.178046 1.090171 10 H 2.174233 3.400096 3.929054 3.441140 2.145108 11 O 4.737849 4.092457 2.913417 2.520827 3.529432 12 S 4.777684 3.840414 2.852547 3.194092 4.324319 13 O 6.001993 4.905850 3.926212 4.431163 5.675749 14 C 4.228709 3.752854 2.450597 1.414644 2.486187 15 H 4.857091 4.613962 3.430855 2.174341 2.720777 16 H 4.927428 4.214770 2.788950 2.192694 3.446800 17 C 3.722427 2.479934 1.409002 2.464727 3.763623 18 H 4.596964 3.422617 2.174315 2.803609 4.223147 19 H 4.058079 2.702251 2.161874 3.443849 4.626609 6 7 8 9 10 6 C 0.000000 7 H 2.173029 0.000000 8 H 3.429395 2.490293 0.000000 9 H 2.141530 4.304368 4.992671 0.000000 10 H 1.087458 2.468973 4.306621 2.493895 0.000000 11 O 4.506464 5.744364 4.753393 3.864695 5.409302 12 S 4.988670 5.669106 4.171720 4.935733 5.969295 13 O 6.342961 6.846951 5.007284 6.282075 7.352650 14 C 3.728369 5.317723 4.619267 2.702700 4.623739 15 H 4.069655 5.922307 5.554929 2.490854 4.787854 16 H 4.619102 6.009421 4.921097 3.710520 5.567112 17 C 4.240660 4.615711 2.691784 4.631902 5.326507 18 H 4.929835 5.541290 3.677419 4.937042 6.009864 19 H 4.867843 4.770712 2.458164 5.572517 5.930283 11 12 13 14 15 11 O 0.000000 12 S 1.507124 0.000000 13 O 2.647048 1.435470 0.000000 14 C 1.863202 2.974411 4.035202 0.000000 15 H 2.293100 3.688379 4.748937 1.086944 0.000000 16 H 2.181751 3.011551 3.722688 1.087661 1.824091 17 C 2.801349 2.222793 2.859138 2.828339 3.898050 18 H 2.882545 2.532333 2.846296 2.695478 3.737563 19 H 3.680104 2.725731 3.010806 3.910822 4.975912 16 17 18 19 16 H 0.000000 17 C 2.676736 0.000000 18 H 2.133858 1.086872 0.000000 19 H 3.710906 1.084046 1.782779 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): 2.0733011 0.7021839 0.5976921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7892395875 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: "chk.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120611550509E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.29D-06 Max=7.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-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 -0.001490701 0.002276499 0.000004919 2 6 0.001828474 0.001484433 0.002343110 3 6 -0.003221782 0.001650675 -0.004494716 4 6 -0.001583711 -0.004989795 -0.004388356 5 6 0.003302162 -0.000305502 0.002442753 6 6 -0.000270001 -0.002365620 0.000736926 7 1 0.000094865 -0.000016680 -0.000003699 8 1 0.000051257 0.000097625 0.000048251 9 1 0.000196886 -0.000071668 0.000078971 10 1 0.000069084 0.000119785 0.000061201 11 8 -0.022696048 0.012929364 0.020374797 12 16 -0.014548346 -0.011187868 0.015437638 13 8 0.000091977 0.001990496 0.001938689 14 6 0.024110219 -0.006793830 -0.019506279 15 1 0.001313369 -0.000515175 -0.001529680 16 1 -0.000994167 0.000326083 0.000983393 17 6 0.014217588 0.005786664 -0.014638312 18 1 -0.000869332 -0.000684115 0.000869801 19 1 0.000398206 0.000268630 -0.000759406 ------------------------------------------------------------------- Cartesian Forces: Max 0.024110219 RMS 0.007573047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001719 at pt 25 Maximum DWI gradient std dev = 0.005503555 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.34583 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.770924 -1.129321 -0.431178 2 6 0 -1.605393 -1.547462 0.152759 3 6 0 -0.642502 -0.595650 0.644663 4 6 0 -0.935126 0.793331 0.511929 5 6 0 -2.162262 1.196073 -0.116447 6 6 0 -3.058171 0.264106 -0.570272 7 1 0 -3.501146 -1.848715 -0.802797 8 1 0 -1.381190 -2.607358 0.259885 9 1 0 -2.363180 2.261979 -0.224479 10 1 0 -3.992119 0.560403 -1.042095 11 8 0 1.333128 1.222353 -0.462681 12 16 0 1.906448 -0.183926 -0.554727 13 8 0 3.205412 -0.639760 -0.142596 14 6 0 0.103220 1.734580 0.775600 15 1 0 -0.020957 2.771177 0.469620 16 1 0 0.787017 1.599258 1.611816 17 6 0 0.650588 -1.015926 1.047873 18 1 0 1.165419 -0.495976 1.852327 19 1 0 0.872345 -2.076851 1.088608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369046 0.000000 3 C 2.443853 1.440512 0.000000 4 C 2.820672 2.461214 1.425663 0.000000 5 C 2.424249 2.812394 2.469662 1.436287 0.000000 6 C 1.429508 2.432101 2.837376 2.441016 1.370100 7 H 1.090345 2.144229 3.440517 3.910673 3.396236 8 H 2.143251 1.088633 2.177311 3.439067 3.900998 9 H 3.421972 3.902357 3.447054 2.176824 1.090043 10 H 2.172488 3.401063 3.924480 3.437216 2.146923 11 O 4.730180 4.084795 2.904214 2.505773 3.512594 12 S 4.773557 3.833119 2.846963 3.188625 4.318668 13 O 6.003293 4.904590 3.927870 4.430147 5.672996 14 C 4.233077 3.752212 2.450147 1.426056 2.493621 15 H 4.856711 4.611018 3.428190 2.179305 2.722060 16 H 4.927262 4.213588 2.792227 2.196599 3.442048 17 C 3.729235 2.484595 1.418201 2.464779 3.763072 18 H 4.594596 3.416366 2.176457 2.805578 4.220493 19 H 4.059676 2.700972 2.164672 3.440560 4.623097 6 7 8 9 10 6 C 0.000000 7 H 2.171245 0.000000 8 H 3.427350 2.489788 0.000000 9 H 2.143382 4.304326 4.990927 0.000000 10 H 1.087505 2.470256 4.306601 2.493452 0.000000 11 O 4.495923 5.737363 4.749348 3.847110 5.397421 12 S 4.984819 5.663491 4.164754 4.931657 5.965287 13 O 6.342898 6.846557 5.007029 6.279809 7.352139 14 C 3.737387 5.321916 4.617560 2.713196 4.631902 15 H 4.073261 5.922344 5.551834 2.495408 4.789878 16 H 4.618399 6.008928 4.921834 3.706065 5.564405 17 C 4.244028 4.621192 2.698463 4.631020 5.329870 18 H 4.928024 5.536823 3.671379 4.936643 6.007813 19 H 4.866304 4.770417 2.458991 5.569404 5.929419 11 12 13 14 15 11 O 0.000000 12 S 1.521443 0.000000 13 O 2.659956 1.436991 0.000000 14 C 1.818898 2.949927 4.013000 0.000000 15 H 2.258670 3.673801 4.734846 1.087924 0.000000 16 H 2.178034 3.021056 3.733604 1.088645 1.825056 17 C 2.785234 2.199485 2.843561 2.817628 3.889409 18 H 2.887913 2.537796 2.856915 2.694993 3.740810 19 H 3.674720 2.711658 3.004046 3.900838 4.968351 16 17 18 19 16 H 0.000000 17 C 2.678774 0.000000 18 H 2.142671 1.087449 0.000000 19 H 3.714135 1.084618 1.779979 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): 2.0836312 0.7040726 0.5985342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0268355611 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: "chk.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166451239484E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.75D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-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 -0.001961342 0.002811058 -0.000001678 2 6 0.002263107 0.001762156 0.002970941 3 6 -0.003792770 0.001464517 -0.005708101 4 6 -0.001886002 -0.005613313 -0.005644086 5 6 0.003976165 -0.000280903 0.003190412 6 6 -0.000382267 -0.003025531 0.000947889 7 1 0.000124012 -0.000029036 -0.000016029 8 1 0.000053554 0.000109856 0.000045833 9 1 0.000234442 -0.000083835 0.000091059 10 1 0.000095485 0.000152158 0.000055862 11 8 -0.028412011 0.017255506 0.025509936 12 16 -0.017869682 -0.014745905 0.018954985 13 8 0.000264392 0.002385480 0.002478338 14 6 0.030178519 -0.008667436 -0.024525583 15 1 0.001522480 -0.000603369 -0.001745852 16 1 -0.001259297 0.000469477 0.001145905 17 6 0.017432795 0.007165214 -0.017852634 18 1 -0.001084678 -0.000853624 0.001050699 19 1 0.000503099 0.000327531 -0.000947897 ------------------------------------------------------------------- Cartesian Forces: Max 0.030178519 RMS 0.009477029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004965 at pt 27 Maximum DWI gradient std dev = 0.004453087 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.61506 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772180 -1.127557 -0.431170 2 6 0 -1.603974 -1.546389 0.154638 3 6 0 -0.644834 -0.594843 0.641015 4 6 0 -0.936278 0.789905 0.508304 5 6 0 -2.159787 1.195930 -0.114400 6 6 0 -3.058421 0.262186 -0.569657 7 1 0 -3.500234 -1.848982 -0.802951 8 1 0 -1.380855 -2.606601 0.260189 9 1 0 -2.361497 2.261408 -0.223822 10 1 0 -3.991361 0.561548 -1.041714 11 8 0 1.319714 1.230711 -0.450609 12 16 0 1.902228 -0.187485 -0.550261 13 8 0 3.205553 -0.638631 -0.141411 14 6 0 0.122189 1.729104 0.760035 15 1 0 -0.009907 2.766794 0.456985 16 1 0 0.778318 1.602810 1.620978 17 6 0 0.661470 -1.011478 1.036703 18 1 0 1.157633 -0.502081 1.860447 19 1 0 0.876192 -2.074417 1.081439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372332 0.000000 3 C 2.441100 1.435950 0.000000 4 C 2.815991 2.455436 1.421294 0.000000 5 C 2.423626 2.810983 2.464266 1.431640 0.000000 6 C 1.425657 2.431248 2.832955 2.438028 1.373566 7 H 1.090293 2.145773 3.436745 3.906019 3.397410 8 H 2.145071 1.088564 2.175759 3.434452 3.899525 9 H 3.420050 3.900820 3.442826 2.175450 1.089910 10 H 2.170771 3.402099 3.920213 3.433400 2.148724 11 O 4.722860 4.077568 2.895469 2.490648 3.495880 12 S 4.769487 3.825828 2.841233 3.183232 4.313210 13 O 6.004690 4.903389 3.929324 4.429177 5.670381 14 C 4.237553 3.751666 2.450147 1.437295 2.501265 15 H 4.856433 4.608255 3.426019 2.183778 2.723247 16 H 4.926688 4.212235 2.795598 2.199704 3.436502 17 C 3.736051 2.489258 1.427089 2.465154 3.762603 18 H 4.591966 3.409815 2.178188 2.807486 4.217646 19 H 4.061421 2.699814 2.167171 3.437712 4.619780 6 7 8 9 10 6 C 0.000000 7 H 2.169482 0.000000 8 H 3.425319 2.489181 0.000000 9 H 2.145273 4.304349 4.989333 0.000000 10 H 1.087581 2.471613 4.306607 2.492976 0.000000 11 O 4.485564 5.730668 4.745869 3.829502 5.385602 12 S 4.981027 5.657829 4.157835 4.927778 5.961289 13 O 6.342889 6.846180 5.006928 6.277664 7.351636 14 C 3.746494 5.326122 4.615986 2.723971 4.640127 15 H 4.076824 5.922433 5.549018 2.499777 4.791783 16 H 4.617004 6.008021 4.922694 3.700740 5.560935 17 C 4.247376 4.626610 2.705269 4.630231 5.333204 18 H 4.925914 5.532049 3.665208 4.936124 6.005496 19 H 4.864875 4.770205 2.460068 5.566481 5.928673 11 12 13 14 15 11 O 0.000000 12 S 1.536402 0.000000 13 O 2.673281 1.438523 0.000000 14 C 1.774295 2.925530 3.990728 0.000000 15 H 2.225123 3.660406 4.721672 1.089078 0.000000 16 H 2.173256 3.030282 3.744535 1.089806 1.825113 17 C 2.769981 2.176442 2.828308 2.806806 3.881000 18 H 2.893064 2.542618 2.867065 2.694668 3.744115 19 H 3.669844 2.697352 2.997127 3.890834 4.961092 16 17 18 19 16 H 0.000000 17 C 2.681331 0.000000 18 H 2.152160 1.088218 0.000000 19 H 3.717886 1.085332 1.777161 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): 2.0936162 0.7059352 0.5993275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2625593627 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: "chk.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221329999412E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-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=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.28D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.56D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-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 -0.002324023 0.003133966 0.000057201 2 6 0.002534276 0.001880396 0.003440575 3 6 -0.003811658 0.000951140 -0.006724731 4 6 -0.001766417 -0.005622080 -0.006759430 5 6 0.004405533 -0.000209105 0.003782974 6 6 -0.000459590 -0.003450665 0.001182989 7 1 0.000145479 -0.000041353 -0.000023689 8 1 0.000044269 0.000109765 0.000044048 9 1 0.000259574 -0.000087424 0.000102534 10 1 0.000119715 0.000180627 0.000051806 11 8 -0.032709574 0.020877708 0.029601658 12 16 -0.020784804 -0.017788060 0.021960452 13 8 0.000336308 0.002841811 0.002934203 14 6 0.034721324 -0.010325710 -0.028547781 15 1 0.001650027 -0.000660612 -0.001862500 16 1 -0.001453147 0.000594729 0.001152921 17 6 0.019690400 0.008212088 -0.020350826 18 1 -0.001218645 -0.000974355 0.001100564 19 1 0.000620951 0.000377135 -0.001142967 ------------------------------------------------------------------- Cartesian Forces: Max 0.034721324 RMS 0.010976420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006894 at pt 28 Maximum DWI gradient std dev = 0.003713987 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.88429 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.773458 -1.125873 -0.431112 2 6 0 -1.602607 -1.545409 0.156517 3 6 0 -0.646778 -0.594458 0.637281 4 6 0 -0.937128 0.786987 0.504528 5 6 0 -2.157412 1.195849 -0.112309 6 6 0 -3.058673 0.260318 -0.568979 7 1 0 -3.499313 -1.849285 -0.803112 8 1 0 -1.380645 -2.605965 0.260463 9 1 0 -2.359871 2.260898 -0.223156 10 1 0 -3.990555 0.562735 -1.041389 11 8 0 1.306368 1.239412 -0.438459 12 16 0 1.897923 -0.191197 -0.545729 13 8 0 3.205680 -0.637425 -0.140192 14 6 0 0.141063 1.723420 0.744335 15 1 0 0.000514 2.762591 0.445264 16 1 0 0.769510 1.606695 1.628677 17 6 0 0.672116 -1.007046 1.025600 18 1 0 1.150097 -0.508143 1.867570 19 1 0 0.880398 -2.071972 1.073802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375577 0.000000 3 C 2.438572 1.431451 0.000000 4 C 2.811861 2.450315 1.417856 0.000000 5 C 2.423125 2.809728 2.459491 1.427148 0.000000 6 C 1.421928 2.430457 2.828946 2.435313 1.376966 7 H 1.090218 2.147259 3.433115 3.901877 3.398639 8 H 2.146829 1.088508 2.174101 3.430510 3.898219 9 H 3.418262 3.899433 3.439200 2.173968 1.089774 10 H 2.169138 3.403168 3.916359 3.429805 2.150450 11 O 4.715889 4.070794 2.887053 2.475316 3.479374 12 S 4.765350 3.818475 2.835072 3.177640 4.307841 13 O 6.006106 4.902254 3.930362 4.428032 5.667842 14 C 4.242001 3.751155 2.450451 1.448071 2.509016 15 H 4.856244 4.605674 3.424271 2.187624 2.724374 16 H 4.925675 4.210695 2.798894 2.201873 3.430263 17 C 3.742741 2.493893 1.435445 2.465712 3.762155 18 H 4.589097 3.403087 2.179409 2.809227 4.214633 19 H 4.063316 2.698888 2.169302 3.435276 4.616688 6 7 8 9 10 6 C 0.000000 7 H 2.167811 0.000000 8 H 3.423350 2.488475 0.000000 9 H 2.147147 4.304450 4.987898 0.000000 10 H 1.087673 2.473042 4.306635 2.492467 0.000000 11 O 4.475405 5.724299 4.742938 3.811968 5.373901 12 S 4.977173 5.652049 4.150911 4.923986 5.957203 13 O 6.342864 6.845802 5.007001 6.275549 7.351078 14 C 3.755499 5.330211 4.614467 2.734884 4.648254 15 H 4.080280 5.922553 5.546454 2.503976 4.793551 16 H 4.614911 6.006683 4.923584 3.694631 5.556737 17 C 4.250609 4.631887 2.712159 4.629449 5.336399 18 H 4.923520 5.527044 3.659004 4.935444 6.002927 19 H 4.863598 4.770143 2.461501 5.563741 5.928061 11 12 13 14 15 11 O 0.000000 12 S 1.551801 0.000000 13 O 2.686795 1.440072 0.000000 14 C 1.729509 2.901135 3.968357 0.000000 15 H 2.192326 3.647889 4.709136 1.090447 0.000000 16 H 2.167063 3.038712 3.754982 1.091160 1.824259 17 C 2.755416 2.153436 2.813297 2.795813 3.872725 18 H 2.897609 2.546313 2.876325 2.694380 3.747292 19 H 3.665194 2.682453 2.989757 3.880744 4.954015 16 17 18 19 16 H 0.000000 17 C 2.684180 0.000000 18 H 2.162049 1.089166 0.000000 19 H 3.721931 1.086174 1.774364 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): 2.1034098 0.7078055 0.6000922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5022511978 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: "chk.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282551297304E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-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 -0.002532308 0.003213529 0.000195646 2 6 0.002611921 0.001827421 0.003704289 3 6 -0.003270888 0.000261916 -0.007496916 4 6 -0.001199208 -0.005126383 -0.007658180 5 6 0.004569094 -0.000111539 0.004159876 6 6 -0.000487433 -0.003582448 0.001438973 7 1 0.000156041 -0.000051460 -0.000023420 8 1 0.000024104 0.000098074 0.000046691 9 1 0.000271029 -0.000082946 0.000116154 10 1 0.000138670 0.000202907 0.000053364 11 8 -0.035079689 0.023364845 0.032208654 12 16 -0.023196408 -0.020055914 0.024344543 13 8 0.000263717 0.003371042 0.003277647 14 6 0.037235212 -0.011564689 -0.031144614 15 1 0.001685806 -0.000681624 -0.001880106 16 1 -0.001546536 0.000680655 0.001014881 17 6 0.020867834 0.008858349 -0.022047682 18 1 -0.001254652 -0.001035514 0.001020695 19 1 0.000743694 0.000413779 -0.001330496 ------------------------------------------------------------------- Cartesian Forces: Max 0.037235212 RMS 0.011938226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007633 at pt 19 Maximum DWI gradient std dev = 0.003116119 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.15352 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.774736 -1.124290 -0.430969 2 6 0 -1.601314 -1.544542 0.158381 3 6 0 -0.648234 -0.594457 0.633409 4 6 0 -0.937556 0.784561 0.500554 5 6 0 -2.155136 1.195821 -0.110193 6 6 0 -3.058912 0.258550 -0.568202 7 1 0 -3.498407 -1.849618 -0.803232 8 1 0 -1.380588 -2.605459 0.260759 9 1 0 -2.358292 2.260456 -0.222430 10 1 0 -3.989705 0.563975 -1.041050 11 8 0 1.293194 1.248366 -0.426252 12 16 0 1.893433 -0.195070 -0.541039 13 8 0 3.205744 -0.636068 -0.138927 14 6 0 0.159710 1.717537 0.728529 15 1 0 0.010355 2.758560 0.434308 16 1 0 0.760816 1.610780 1.634772 17 6 0 0.682558 -1.002610 1.014404 18 1 0 1.142983 -0.514114 1.873513 19 1 0 0.885109 -2.069482 1.065489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378719 0.000000 3 C 2.436316 1.427121 0.000000 4 C 2.808323 2.445890 1.415291 0.000000 5 C 2.422750 2.808637 2.455360 1.422901 0.000000 6 C 1.418392 2.429744 2.825396 2.432916 1.380240 7 H 1.090128 2.148658 3.429702 3.898296 3.399909 8 H 2.148487 1.088460 2.172405 3.427246 3.897084 9 H 3.416639 3.898211 3.436173 2.172432 1.089641 10 H 2.167623 3.404247 3.912954 3.426487 2.152061 11 O 4.709307 4.064518 2.878891 2.459742 3.463182 12 S 4.761026 3.810974 2.828234 3.171608 4.302455 13 O 6.007478 4.901176 3.930824 4.426519 5.665305 14 C 4.246338 3.750657 2.450945 1.458221 2.516774 15 H 4.856127 4.603293 3.422879 2.190799 2.725434 16 H 4.924228 4.208972 2.802002 2.203079 3.423429 17 C 3.749239 2.498507 1.443175 2.466332 3.761692 18 H 4.586008 3.396266 2.180084 2.810732 4.211479 19 H 4.065371 2.698278 2.171067 3.433194 4.613841 6 7 8 9 10 6 C 0.000000 7 H 2.166279 0.000000 8 H 3.421475 2.487676 0.000000 9 H 2.148967 4.304637 4.986633 0.000000 10 H 1.087771 2.474543 4.306682 2.491926 0.000000 11 O 4.465503 5.718308 4.740576 3.794630 5.362405 12 S 4.973152 5.646079 4.143920 4.920192 5.952939 13 O 6.342755 6.845411 5.007264 6.273383 7.350403 14 C 3.764264 5.334107 4.612984 2.745800 4.656153 15 H 4.083563 5.922687 5.544145 2.507968 4.795140 16 H 4.612152 6.004931 4.924448 3.687833 5.551871 17 C 4.253677 4.636991 2.719131 4.628621 5.339394 18 H 4.920864 5.521868 3.652822 4.934586 6.000120 19 H 4.862508 4.770290 2.463381 5.561183 5.927598 11 12 13 14 15 11 O 0.000000 12 S 1.567473 0.000000 13 O 2.700278 1.441643 0.000000 14 C 1.684763 2.876745 3.945917 0.000000 15 H 2.160307 3.636099 4.697086 1.092064 0.000000 16 H 2.159303 3.045992 3.764573 1.092704 1.822554 17 C 2.741397 2.130198 2.798391 2.784653 3.864553 18 H 2.901348 2.548534 2.884402 2.694082 3.750274 19 H 3.660593 2.666659 2.981718 3.870563 4.947078 16 17 18 19 16 H 0.000000 17 C 2.687153 0.000000 18 H 2.172147 1.090269 0.000000 19 H 3.726105 1.087130 1.771601 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): 2.1131366 0.7097117 0.6008444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7500942103 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: "chk.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346970297551E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-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 -0.002581375 0.003077216 0.000410369 2 6 0.002519119 0.001626539 0.003763012 3 6 -0.002304005 -0.000433784 -0.008046003 4 6 -0.000293664 -0.004345532 -0.008320113 5 6 0.004505786 -0.000008752 0.004314484 6 6 -0.000464885 -0.003438609 0.001709045 7 1 0.000154569 -0.000057557 -0.000013470 8 1 -0.000004074 0.000077500 0.000056278 9 1 0.000269699 -0.000072484 0.000134086 10 1 0.000150425 0.000217733 0.000063213 11 8 -0.035292270 0.024531413 0.033071517 12 16 -0.025056444 -0.021501119 0.026063795 13 8 0.000039271 0.003965434 0.003509733 14 6 0.037545416 -0.012181243 -0.032060088 15 1 0.001627448 -0.000662086 -0.001807130 16 1 -0.001535891 0.000718764 0.000778477 17 6 0.021061433 0.009094035 -0.022974765 18 1 -0.001199378 -0.001041564 0.000841387 19 1 0.000858818 0.000434097 -0.001493825 ------------------------------------------------------------------- Cartesian Forces: Max 0.037545416 RMS 0.012316552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007771 at pt 29 Maximum DWI gradient std dev = 0.002776754 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.42274 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776002 -1.122821 -0.430703 2 6 0 -1.600101 -1.543803 0.160228 3 6 0 -0.649128 -0.594788 0.629313 4 6 0 -0.937476 0.782566 0.496310 5 6 0 -2.152939 1.195842 -0.108052 6 6 0 -3.059128 0.256913 -0.567289 7 1 0 -3.497541 -1.849968 -0.803261 8 1 0 -1.380709 -2.605092 0.261137 9 1 0 -2.356750 2.260085 -0.221580 10 1 0 -3.988813 0.565282 -1.040628 11 8 0 1.280342 1.257507 -0.414060 12 16 0 1.888648 -0.199141 -0.536090 13 8 0 3.205699 -0.634480 -0.137594 14 6 0 0.177977 1.711524 0.712703 15 1 0 0.019591 2.754742 0.424032 16 1 0 0.752391 1.614971 1.639245 17 6 0 0.692885 -0.998151 1.002921 18 1 0 1.136405 -0.520000 1.878168 19 1 0 0.890450 -2.066925 1.056307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381726 0.000000 3 C 2.434346 1.423031 0.000000 4 C 2.805357 2.442134 1.413485 0.000000 5 C 2.422501 2.807714 2.451838 1.418943 0.000000 6 C 1.415090 2.429119 2.822295 2.430836 1.383354 7 H 1.090028 2.149960 3.426543 3.895261 3.401210 8 H 2.150026 1.088417 2.170734 3.424616 3.896119 9 H 3.415194 3.897160 3.433698 2.170890 1.089513 10 H 2.166243 3.405325 3.909982 3.423456 2.153541 11 O 4.703208 4.058830 2.870972 2.443984 3.447443 12 S 4.756391 3.803202 2.820463 3.164898 4.296932 13 O 6.008755 4.900131 3.930575 4.424450 5.662681 14 C 4.250515 3.750192 2.451557 1.467659 2.524428 15 H 4.856069 4.601140 3.421795 2.193326 2.726384 16 H 4.922372 4.207085 2.804863 2.203372 3.416088 17 C 3.755528 2.503128 1.450271 2.466919 3.761194 18 H 4.582707 3.389388 2.180220 2.811973 4.208202 19 H 4.067603 2.698047 2.172513 3.431401 4.611247 6 7 8 9 10 6 C 0.000000 7 H 2.164910 0.000000 8 H 3.419716 2.486792 0.000000 9 H 2.150709 4.304915 4.985541 0.000000 10 H 1.087867 2.476110 4.306747 2.491351 0.000000 11 O 4.455970 5.712797 4.738857 3.777651 5.351239 12 S 4.968848 5.639827 4.136771 4.916311 5.948400 13 O 6.342498 6.844995 5.007738 6.271076 7.349552 14 C 3.772682 5.337772 4.611571 2.756564 4.663709 15 H 4.086610 5.922822 5.542130 2.511672 4.796485 16 H 4.608774 6.002796 4.925265 3.680434 5.546403 17 C 4.256565 4.641935 2.726224 4.627718 5.342164 18 H 4.917962 5.516550 3.646678 4.933552 5.997088 19 H 4.861631 4.770695 2.465782 5.558805 5.927298 11 12 13 14 15 11 O 0.000000 12 S 1.583273 0.000000 13 O 2.713494 1.443240 0.000000 14 C 1.640406 2.852458 3.923498 0.000000 15 H 2.129226 3.625002 4.685461 1.093948 0.000000 16 H 2.150017 3.051912 3.773050 1.094419 1.820115 17 C 2.727808 2.106377 2.783391 2.773391 3.856507 18 H 2.904231 2.549012 2.891086 2.693806 3.753095 19 H 3.655933 2.649669 2.972823 3.860357 4.940308 16 17 18 19 16 H 0.000000 17 C 2.690141 0.000000 18 H 2.182351 1.091511 0.000000 19 H 3.730314 1.088191 1.768877 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): 2.1228990 0.7116802 0.6015972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0089478033 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: "chk.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411353961780E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 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=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-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 -0.002488174 0.002777801 0.000690258 2 6 0.002302801 0.001316862 0.003640935 3 6 -0.001084397 -0.001012330 -0.008420454 4 6 0.000784563 -0.003490648 -0.008750472 5 6 0.004273479 0.000082501 0.004266515 6 6 -0.000398129 -0.003074317 0.001984797 7 1 0.000141130 -0.000058409 0.000007173 8 1 -0.000036463 0.000051349 0.000074112 9 1 0.000257311 -0.000058405 0.000157756 10 1 0.000153928 0.000224489 0.000082774 11 8 -0.033274867 0.024342616 0.032042270 12 16 -0.026327058 -0.022189859 0.027080969 13 8 -0.000319911 0.004606952 0.003649386 14 6 0.035649500 -0.011994529 -0.031141293 15 1 0.001478396 -0.000599581 -0.001654569 16 1 -0.001434941 0.000710115 0.000502418 17 6 0.020441339 0.008935194 -0.023195944 18 1 -0.001071383 -0.001004645 0.000601206 19 1 0.000952877 0.000434844 -0.001617837 ------------------------------------------------------------------- Cartesian Forces: Max 0.035649500 RMS 0.012112051 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= -0.0010800297 Current lowest Hessian eigenvalue = 0.0002133870 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007733 at pt 29 Maximum DWI gradient std dev = 0.002567409 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.69196 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777251 -1.121465 -0.430261 2 6 0 -1.598962 -1.543207 0.162064 3 6 0 -0.649392 -0.595402 0.624847 4 6 0 -0.936811 0.780915 0.491684 5 6 0 -2.150786 1.195905 -0.105876 6 6 0 -3.059310 0.255428 -0.566185 7 1 0 -3.496749 -1.850321 -0.803125 8 1 0 -1.381039 -2.604878 0.261674 9 1 0 -2.355231 2.259785 -0.220517 10 1 0 -3.987885 0.566673 -1.040030 11 8 0 1.268043 1.266791 -0.402013 12 16 0 1.883428 -0.203491 -0.530760 13 8 0 3.205489 -0.632553 -0.136150 14 6 0 0.195650 1.705525 0.697026 15 1 0 0.028119 2.751225 0.414404 16 1 0 0.744327 1.619212 1.642178 17 6 0 0.703239 -0.993641 0.990901 18 1 0 1.130444 -0.525872 1.881454 19 1 0 0.896553 -2.064295 1.046027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384587 0.000000 3 C 2.432649 1.419220 0.000000 4 C 2.802900 2.438982 1.412300 0.000000 5 C 2.422373 2.806962 2.448862 1.415284 0.000000 6 C 1.412043 2.428590 2.819605 2.429038 1.386289 7 H 1.089925 2.151163 3.423648 3.892713 3.402538 8 H 2.151441 1.088374 2.169146 3.422548 3.895325 9 H 3.413933 3.896287 3.431708 2.169378 1.089394 10 H 2.165008 3.406402 3.907399 3.420687 2.154880 11 O 4.697762 4.053886 2.863348 2.428200 3.432363 12 S 4.751284 3.794981 2.811440 3.157245 4.291121 13 O 6.009885 4.899079 3.929454 4.421620 5.659847 14 C 4.254502 3.749810 2.452258 1.476326 2.531823 15 H 4.856056 4.599262 3.420996 2.195263 2.727148 16 H 4.920145 4.205073 2.807478 2.202863 3.408308 17 C 3.761629 2.507813 1.456778 2.467394 3.760651 18 H 4.579174 3.382444 2.179842 2.812952 4.204815 19 H 4.070036 2.698244 2.173703 3.429831 4.608912 6 7 8 9 10 6 C 0.000000 7 H 2.163717 0.000000 8 H 3.418084 2.485836 0.000000 9 H 2.152361 4.305283 4.984626 0.000000 10 H 1.087958 2.477740 4.306833 2.490740 0.000000 11 O 4.446998 5.707935 4.737926 3.761262 5.340600 12 S 4.964123 5.633164 4.129328 4.912251 5.943469 13 O 6.342015 6.844546 5.008450 6.268520 7.348454 14 C 3.780641 5.341189 4.610320 2.766963 4.670793 15 H 4.089349 5.922946 5.540477 2.514954 4.797492 16 H 4.604827 6.000325 4.926044 3.672496 5.540389 17 C 4.259280 4.646755 2.733509 4.626721 5.344708 18 H 4.914815 5.511083 3.640536 4.932352 5.993831 19 H 4.860987 4.771399 2.468778 5.556609 5.927171 11 12 13 14 15 11 O 0.000000 12 S 1.599063 0.000000 13 O 2.726149 1.444873 0.000000 14 C 1.596998 2.828497 3.901272 0.000000 15 H 2.099403 3.614671 4.674264 1.096097 0.000000 16 H 2.139438 3.056379 3.780240 1.096271 1.817096 17 C 2.714547 2.081497 2.768011 2.762156 3.848656 18 H 2.906338 2.547487 2.896191 2.693667 3.755891 19 H 3.651159 2.631116 2.962873 3.850274 4.933797 16 17 18 19 16 H 0.000000 17 C 2.693112 0.000000 18 H 2.192653 1.092884 0.000000 19 H 3.734541 1.089362 1.766179 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): 2.1327835 0.7137407 0.6023628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2805841265 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: "chk.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472558940285E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 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=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.90D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.48D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-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 -0.002276179 0.002369951 0.001022939 2 6 0.002013628 0.000939590 0.003365620 3 6 0.000231651 -0.001409712 -0.008666793 4 6 0.001867395 -0.002711195 -0.008953971 5 6 0.003921949 0.000148994 0.004040066 6 6 -0.000296462 -0.002553494 0.002256362 7 1 0.000116189 -0.000053261 0.000039630 8 1 -0.000069097 0.000022792 0.000100526 9 1 0.000235507 -0.000042738 0.000187967 10 1 0.000148323 0.000222728 0.000112833 11 8 -0.029049072 0.022844898 0.029057257 12 16 -0.026952913 -0.022220446 0.027325414 13 8 -0.000783030 0.005273219 0.003723781 14 6 0.031633422 -0.010870778 -0.028313640 15 1 0.001246790 -0.000494187 -0.001433891 16 1 -0.001266077 0.000661287 0.000242080 17 6 0.019157911 0.008398437 -0.022752691 18 1 -0.000892533 -0.000938890 0.000336098 19 1 0.001012598 0.000412805 -0.001689588 ------------------------------------------------------------------- Cartesian Forces: Max 0.031633422 RMS 0.011352945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007637 at pt 29 Maximum DWI gradient std dev = 0.002594581 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 2.96115 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778485 -1.120218 -0.429565 2 6 0 -1.597877 -1.542775 0.163901 3 6 0 -0.648917 -0.596263 0.619779 4 6 0 -0.935472 0.779504 0.486501 5 6 0 -2.148632 1.196004 -0.103641 6 6 0 -3.059445 0.254115 -0.564805 7 1 0 -3.496080 -1.850654 -0.802701 8 1 0 -1.381618 -2.604837 0.262481 9 1 0 -2.353724 2.259558 -0.219103 10 1 0 -3.986930 0.568174 -1.039121 11 8 0 1.256679 1.276182 -0.390346 12 16 0 1.877572 -0.208262 -0.524883 13 8 0 3.205040 -0.630122 -0.134523 14 6 0 0.212377 1.699794 0.681800 15 1 0 0.035742 2.748160 0.405452 16 1 0 0.736653 1.623486 1.643745 17 6 0 0.713818 -0.989051 0.978005 18 1 0 1.125170 -0.531878 1.883269 19 1 0 0.903583 -2.061606 1.034328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387296 0.000000 3 C 2.431195 1.415709 0.000000 4 C 2.800860 2.436355 1.411599 0.000000 5 C 2.422360 2.806389 2.446365 1.411913 0.000000 6 C 1.409262 2.428169 2.817273 2.427455 1.389031 7 H 1.089820 2.152274 3.421005 3.890563 3.403883 8 H 2.152733 1.088330 2.167690 3.420964 3.894708 9 H 3.412859 3.895604 3.430132 2.167920 1.089285 10 H 2.163924 3.407483 3.905150 3.418125 2.156069 11 O 4.693274 4.049963 2.856169 2.412691 3.418299 12 S 4.745484 3.786040 2.800704 3.148301 4.284826 13 O 6.010808 4.897959 3.927226 4.417754 5.656632 14 C 4.258269 3.749599 2.453070 1.484127 2.538717 15 H 4.856076 4.597736 3.420506 2.196687 2.727610 16 H 4.917593 4.202995 2.809910 2.201709 3.400142 17 C 3.767578 2.512630 1.462756 2.467696 3.760059 18 H 4.575355 3.375370 2.178977 2.813704 4.201329 19 H 4.072692 2.698913 2.174704 3.428432 4.606844 6 7 8 9 10 6 C 0.000000 7 H 2.162705 0.000000 8 H 3.416594 2.484825 0.000000 9 H 2.153916 4.305741 4.983900 0.000000 10 H 1.088043 2.479427 4.306950 2.490095 0.000000 11 O 4.438917 5.704021 4.738048 3.745846 5.330818 12 S 4.958783 5.625902 4.121388 4.907902 5.937986 13 O 6.341198 6.844060 5.009445 6.265561 7.347016 14 C 3.787985 5.344349 4.609392 2.776659 4.677212 15 H 4.091680 5.923047 5.539307 2.517608 4.798023 16 H 4.600351 5.997563 4.926832 3.664044 5.533867 17 C 4.261836 4.651507 2.741093 4.625619 5.347035 18 H 4.911401 5.505411 3.634295 4.931003 5.990329 19 H 4.860595 4.772443 2.472446 5.554602 5.927230 11 12 13 14 15 11 O 0.000000 12 S 1.614677 0.000000 13 O 2.737800 1.446553 0.000000 14 C 1.555478 2.805288 3.879552 0.000000 15 H 2.071400 3.605314 4.663561 1.098470 0.000000 16 H 2.128045 3.059403 3.786017 1.098193 1.813708 17 C 2.701549 2.054904 2.751860 2.751195 3.841139 18 H 2.907868 2.543625 2.899481 2.693897 3.758915 19 H 3.646259 2.610494 2.951621 3.840596 4.927726 16 17 18 19 16 H 0.000000 17 C 2.696123 0.000000 18 H 2.203159 1.094404 0.000000 19 H 3.738871 1.090668 1.763482 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): 2.1428577 0.7159311 0.6031526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5654108594 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: "chk.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527694126970E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.18D-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 -0.001968533 0.001901542 0.001396934 2 6 0.001698289 0.000532852 0.002957313 3 6 0.001514695 -0.001608133 -0.008814521 4 6 0.002806476 -0.002087825 -0.008919195 5 6 0.003482941 0.000180768 0.003652927 6 6 -0.000172309 -0.001938534 0.002510643 7 1 0.000080058 -0.000041880 0.000085748 8 1 -0.000097971 -0.000005333 0.000134845 9 1 0.000205312 -0.000027083 0.000224719 10 1 0.000132357 0.000211712 0.000153955 11 8 -0.022774832 0.020159096 0.024197891 12 16 -0.026838021 -0.021668686 0.026664162 13 8 -0.001310228 0.005938021 0.003763360 14 6 0.025708553 -0.008766601 -0.023642296 15 1 0.000947073 -0.000351262 -0.001157808 16 1 -0.001054815 0.000581864 0.000041998 17 6 0.017301706 0.007483404 -0.021631080 18 1 -0.000684838 -0.000857963 0.000076874 19 1 0.001024088 0.000364041 -0.001696469 ------------------------------------------------------------------- Cartesian Forces: Max 0.026838021 RMS 0.010107465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007339 at pt 29 Maximum DWI gradient std dev = 0.002959099 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 3.23025 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779704 -1.119079 -0.428476 2 6 0 -1.596812 -1.542544 0.165745 3 6 0 -0.647518 -0.597355 0.613733 4 6 0 -0.933327 0.778215 0.480506 5 6 0 -2.146421 1.196128 -0.101325 6 6 0 -3.059517 0.253003 -0.563015 7 1 0 -3.495630 -1.850928 -0.801757 8 1 0 -1.382505 -2.605007 0.263739 9 1 0 -2.352224 2.259413 -0.217114 10 1 0 -3.985985 0.569813 -1.037666 11 8 0 1.246928 1.285624 -0.379481 12 16 0 1.870804 -0.213676 -0.518259 13 8 0 3.204234 -0.626920 -0.132585 14 6 0 0.227534 1.694773 0.667574 15 1 0 0.042098 2.745804 0.397322 16 1 0 0.729349 1.627809 1.644221 17 6 0 0.724839 -0.984400 0.963811 18 1 0 1.120684 -0.538278 1.883432 19 1 0 0.911714 -2.058937 1.020778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389839 0.000000 3 C 2.429941 1.412528 0.000000 4 C 2.799121 2.434175 1.411252 0.000000 5 C 2.422448 2.806015 2.444300 1.408820 0.000000 6 C 1.406771 2.427876 2.815241 2.425998 1.391541 7 H 1.089721 2.153292 3.418596 3.888700 3.405219 8 H 2.153906 1.088283 2.166418 3.419787 3.894286 9 H 3.411982 3.895139 3.428915 2.166538 1.089191 10 H 2.163003 3.408577 3.903174 3.415699 2.157081 11 O 4.690284 4.047550 2.849739 2.398031 3.405907 12 S 4.738674 3.775991 2.787572 3.137600 4.277789 13 O 6.011429 4.896674 3.923501 4.412448 5.652786 14 C 4.261756 3.749705 2.454071 1.490863 2.544704 15 H 4.856112 4.596693 3.420397 2.197676 2.727593 16 H 4.914765 4.200959 2.812298 2.200122 3.391657 17 C 3.773383 2.517637 1.468237 2.467774 3.759435 18 H 4.571135 3.368054 2.177651 2.814306 4.197786 19 H 4.075566 2.700083 2.175571 3.427172 4.605079 6 7 8 9 10 6 C 0.000000 7 H 2.161878 0.000000 8 H 3.415276 2.483790 0.000000 9 H 2.155364 4.306285 4.983389 0.000000 10 H 1.088121 2.481147 4.307116 2.489424 0.000000 11 O 4.432320 5.701590 4.739690 3.732093 5.322497 12 S 4.952560 5.617791 4.112663 4.903144 5.931747 13 O 6.339882 6.843549 5.010796 6.261972 7.345107 14 C 3.794437 5.347231 4.609058 2.785075 4.682640 15 H 4.093448 5.923112 5.538819 2.519302 4.797872 16 H 4.595377 5.994569 4.927716 3.655077 5.526866 17 C 4.264236 4.656228 2.749066 4.624416 5.349145 18 H 4.907679 5.499422 3.627772 4.929550 5.986548 19 H 4.860467 4.773844 2.476841 5.552821 5.927477 11 12 13 14 15 11 O 0.000000 12 S 1.629841 0.000000 13 O 2.747696 1.448292 0.000000 14 C 1.517527 2.783651 3.858919 0.000000 15 H 2.046256 3.597357 4.653513 1.100949 0.000000 16 H 2.116683 3.061095 3.790237 1.100065 1.810245 17 C 2.688869 2.025779 2.734461 2.740991 3.834249 18 H 2.909180 2.536960 2.900580 2.694911 3.762588 19 H 3.641316 2.587175 2.938804 3.831865 4.922445 16 17 18 19 16 H 0.000000 17 C 2.699372 0.000000 18 H 2.214113 1.096094 0.000000 19 H 3.743532 1.092153 1.760751 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): 2.1531264 0.7182983 0.6039767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8608868166 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: "chk.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574465342750E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.09D-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 -0.001591063 0.001415429 0.001798058 2 6 0.001401179 0.000133544 0.002426633 3 6 0.002640629 -0.001618890 -0.008864181 4 6 0.003477740 -0.001638769 -0.008613595 5 6 0.002973682 0.000172299 0.003117349 6 6 -0.000045234 -0.001295419 0.002727503 7 1 0.000032888 -0.000024866 0.000148242 8 1 -0.000118653 -0.000030252 0.000174416 9 1 0.000167108 -0.000012792 0.000266173 10 1 0.000103984 0.000190095 0.000206367 11 8 -0.014952711 0.016553548 0.017892253 12 16 -0.025825422 -0.020548764 0.024878421 13 8 -0.001848250 0.006565314 0.003800230 14 6 0.018407862 -0.005830592 -0.017528892 15 1 0.000606539 -0.000185856 -0.000846271 16 1 -0.000827749 0.000484035 -0.000069768 17 6 0.014897870 0.006163196 -0.019742508 18 1 -0.000471603 -0.000774489 -0.000146793 19 1 0.000971204 0.000283229 -0.001623636 ------------------------------------------------------------------- Cartesian Forces: Max 0.025825422 RMS 0.008526466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006464 at pt 29 Maximum DWI gradient std dev = 0.003690545 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 3.49915 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780891 -1.118061 -0.426765 2 6 0 -1.595711 -1.542580 0.167546 3 6 0 -0.644914 -0.598666 0.606176 4 6 0 -0.930206 0.776934 0.473391 5 6 0 -2.144117 1.196259 -0.098944 6 6 0 -3.059508 0.252145 -0.560612 7 1 0 -3.495602 -1.851075 -0.799835 8 1 0 -1.383761 -2.605448 0.265718 9 1 0 -2.350773 2.259363 -0.214199 10 1 0 -3.985166 0.571585 -1.035250 11 8 0 1.239958 1.294971 -0.370124 12 16 0 1.862816 -0.220003 -0.510750 13 8 0 3.202899 -0.622531 -0.130122 14 6 0 0.240059 1.691191 0.655286 15 1 0 0.046575 2.744558 0.390355 16 1 0 0.722397 1.632217 1.644011 17 6 0 0.736357 -0.979889 0.948010 18 1 0 1.117147 -0.545472 1.881716 19 1 0 0.920947 -2.056560 1.005013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392147 0.000000 3 C 2.428813 1.409747 0.000000 4 C 2.797556 2.432403 1.411133 0.000000 5 C 2.422607 2.805888 2.442654 1.406051 0.000000 6 C 1.404638 2.427747 2.813457 2.424560 1.393711 7 H 1.089634 2.154200 3.416404 3.887002 3.406466 8 H 2.154954 1.088231 2.165405 3.418968 3.894111 9 H 3.411331 3.894948 3.428017 2.165269 1.089119 10 H 2.162276 3.409679 3.901417 3.413349 2.157858 11 O 4.689686 4.047445 2.844603 2.385266 3.396358 12 S 4.730494 3.764400 2.771213 3.124643 4.269766 13 O 6.011596 4.895074 3.917699 4.405143 5.647969 14 C 4.264841 3.750363 2.455409 1.496153 2.549140 15 H 4.856138 4.596336 3.420802 2.198305 2.726862 16 H 4.911738 4.199156 2.814868 2.198399 3.383024 17 C 3.778905 2.522754 1.473123 2.467614 3.758838 18 H 4.566359 3.360387 2.175934 2.814922 4.194339 19 H 4.078525 2.701684 2.176338 3.426087 4.603713 6 7 8 9 10 6 C 0.000000 7 H 2.161236 0.000000 8 H 3.414204 2.482812 0.000000 9 H 2.156671 4.306890 4.983153 0.000000 10 H 1.088194 2.482816 4.307362 2.488767 0.000000 11 O 4.428226 5.701560 4.743571 3.721252 5.316729 12 S 4.945168 5.608619 4.102866 4.897911 5.924577 13 O 6.337833 6.843080 5.012593 6.257448 7.342578 14 C 3.799527 5.349784 4.609735 2.791279 4.686573 15 H 4.094413 5.923126 5.539310 2.519560 4.796781 16 H 4.589964 5.991429 4.928833 3.645632 5.519469 17 C 4.266432 4.660837 2.757329 4.623187 5.350997 18 H 4.903632 5.492974 3.620703 4.928126 5.982483 19 H 4.860589 4.775521 2.481836 5.551380 5.927880 11 12 13 14 15 11 O 0.000000 12 S 1.644042 0.000000 13 O 2.754551 1.450079 0.000000 14 C 1.486019 2.765076 3.840390 0.000000 15 H 2.025782 3.591566 4.644412 1.103271 0.000000 16 H 2.106738 3.061743 3.792667 1.101683 1.807122 17 C 2.676954 1.993570 2.715493 2.732520 3.828614 18 H 2.910858 2.527023 2.898929 2.697420 3.767569 19 H 3.636692 2.560781 2.924427 3.825122 4.918645 16 17 18 19 16 H 0.000000 17 C 2.703277 0.000000 18 H 2.225906 1.097964 0.000000 19 H 3.748975 1.093866 1.757979 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): 2.1633812 0.7208783 0.6048332 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 341.1570080488 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: "chk.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611845558909E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=1.30D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.56D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.10D-09 Max=6.89D-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 -0.001187730 0.000957489 0.002196639 2 6 0.001167740 -0.000214779 0.001784017 3 6 0.003448357 -0.001473259 -0.008766927 4 6 0.003790601 -0.001323850 -0.008002556 5 6 0.002416989 0.000127223 0.002458659 6 6 0.000050810 -0.000710147 0.002876165 7 1 -0.000024145 -0.000004788 0.000228878 8 1 -0.000125771 -0.000048740 0.000211654 9 1 0.000121825 -0.000001520 0.000305663 10 1 0.000061061 0.000156515 0.000268434 11 8 -0.006803220 0.012595865 0.011272719 12 16 -0.023716646 -0.018794500 0.021699575 13 8 -0.002316433 0.007097090 0.003863998 14 6 0.010944013 -0.002589364 -0.011057340 15 1 0.000278395 -0.000029171 -0.000539428 16 1 -0.000613626 0.000384431 -0.000092371 17 6 0.011953373 0.004406003 -0.016952588 18 1 -0.000282929 -0.000700181 -0.000299698 19 1 0.000837335 0.000165685 -0.001455494 ------------------------------------------------------------------- Cartesian Forces: Max 0.023716646 RMS 0.006877288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004927 at pt 33 Maximum DWI gradient std dev = 0.004429076 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26844 NET REACTION COORDINATE UP TO THIS POINT = 3.76759 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782009 -1.117210 -0.424131 2 6 0 -1.594496 -1.542967 0.169118 3 6 0 -0.640902 -0.600146 0.596619 4 6 0 -0.926015 0.775592 0.465002 5 6 0 -2.141750 1.196370 -0.096625 6 6 0 -3.059433 0.251598 -0.557383 7 1 0 -3.496358 -1.851010 -0.796171 8 1 0 -1.385366 -2.606211 0.268676 9 1 0 -2.349516 2.259417 -0.209991 10 1 0 -3.984761 0.573365 -1.031258 11 8 0 1.237201 1.303938 -0.363034 12 16 0 1.853569 -0.227338 -0.502639 13 8 0 3.200851 -0.616461 -0.126853 14 6 0 0.248762 1.689893 0.645989 15 1 0 0.048541 2.744829 0.384969 16 1 0 0.715824 1.636739 1.643605 17 6 0 0.747800 -0.976202 0.931097 18 1 0 1.114655 -0.553936 1.878166 19 1 0 0.930567 -2.055170 0.987423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394059 0.000000 3 C 2.427680 1.407484 0.000000 4 C 2.796065 2.431077 1.411123 0.000000 5 C 2.422777 2.806078 2.441434 1.403742 0.000000 6 C 1.402981 2.427820 2.811847 2.423080 1.395362 7 H 1.089573 2.154937 3.414404 3.885391 3.407470 8 H 2.155856 1.088179 2.164733 3.418500 3.894250 9 H 3.410941 3.895113 3.427401 2.164187 1.089076 10 H 2.161772 3.410737 3.899808 3.411102 2.158324 11 O 4.692520 4.050501 2.841432 2.375772 3.391143 12 S 4.720871 3.751172 2.751316 3.109387 4.260794 13 O 6.011135 4.892991 3.909315 4.395353 5.641866 14 C 4.267383 3.751852 2.457278 1.499600 2.551389 15 H 4.856131 4.596886 3.421839 2.198649 2.725258 16 H 4.908626 4.197883 2.817896 2.196887 3.374619 17 C 3.783660 2.527486 1.477087 2.467323 3.758428 18 H 4.560904 3.352392 2.174047 2.815850 4.191366 19 H 4.081112 2.703316 2.177002 3.425352 4.602913 6 7 8 9 10 6 C 0.000000 7 H 2.160760 0.000000 8 H 3.413494 2.482039 0.000000 9 H 2.157777 4.307489 4.983276 0.000000 10 H 1.088266 2.484229 4.307712 2.488227 0.000000 11 O 4.427895 5.705075 4.750387 3.714956 5.314992 12 S 4.936595 5.598588 4.092024 4.892394 5.916642 13 O 6.334828 6.842858 5.014871 6.251733 7.339390 14 C 3.802756 5.351985 4.611859 2.794299 4.688550 15 H 4.094354 5.923102 5.541050 2.517992 4.794630 16 H 4.584270 5.988270 4.930319 3.635912 5.511910 17 C 4.268265 4.664935 2.765163 4.622194 5.352488 18 H 4.899367 5.485975 3.612810 4.927052 5.978260 19 H 4.860834 4.777086 2.486722 5.550532 5.928298 11 12 13 14 15 11 O 0.000000 12 S 1.656564 0.000000 13 O 2.756744 1.451826 0.000000 14 C 1.464275 2.751459 3.825100 0.000000 15 H 2.012110 3.588837 4.636517 1.105038 0.000000 16 H 2.099807 3.061962 3.792993 1.102819 1.804797 17 C 2.667082 1.959367 2.695576 2.727340 3.825348 18 H 2.913708 2.514138 2.894171 2.702370 3.774664 19 H 3.633368 2.532427 2.909585 3.821902 4.917409 16 17 18 19 16 H 0.000000 17 C 2.708533 0.000000 18 H 2.239005 1.099923 0.000000 19 H 3.755913 1.095787 1.755282 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): 2.1729661 0.7236324 0.6056869 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 341.4315081833 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: "chk.chk" B after Tr= 0.000014 -0.000010 -0.000133 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640662200836E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.13D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000844959 0.000578192 0.002527817 2 6 0.001027081 -0.000461091 0.001068487 3 6 0.003733615 -0.001228319 -0.008404202 4 6 0.003731219 -0.001058774 -0.007125059 5 6 0.001878039 0.000065928 0.001753983 6 6 0.000068549 -0.000290377 0.002925995 7 1 -0.000085619 0.000012537 0.000321577 8 1 -0.000114563 -0.000057329 0.000230189 9 1 0.000074589 0.000004329 0.000327881 10 1 0.000005439 0.000113000 0.000333366 11 8 -0.000288163 0.009146124 0.006157765 12 16 -0.020456636 -0.016337803 0.017095046 13 8 -0.002604121 0.007453135 0.003959330 14 6 0.005191931 0.000012411 -0.005977331 15 1 0.000041336 0.000077336 -0.000304700 16 1 -0.000441958 0.000303385 -0.000064027 17 6 0.008618717 0.002290832 -0.013287586 18 1 -0.000156544 -0.000642531 -0.000344840 19 1 0.000622046 0.000019015 -0.001193695 ------------------------------------------------------------------- Cartesian Forces: Max 0.020456636 RMS 0.005422897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002995 at pt 33 Maximum DWI gradient std dev = 0.004163309 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 4.03563 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783085 -1.116579 -0.420344 2 6 0 -1.593085 -1.543740 0.170117 3 6 0 -0.635722 -0.601692 0.585048 4 6 0 -0.920870 0.774245 0.455484 5 6 0 -2.139387 1.196436 -0.094595 6 6 0 -3.059392 0.251330 -0.553196 7 1 0 -3.498360 -1.850704 -0.789874 8 1 0 -1.387104 -2.607278 0.272511 9 1 0 -2.348639 2.259545 -0.204455 10 1 0 -3.985219 0.574905 -1.025023 11 8 0 1.239173 1.312373 -0.358027 12 16 0 1.843574 -0.235355 -0.494865 13 8 0 3.198037 -0.608331 -0.122515 14 6 0 0.253729 1.691027 0.639598 15 1 0 0.048190 2.746582 0.380924 16 1 0 0.709583 1.641470 1.643274 17 6 0 0.757814 -0.974526 0.914807 18 1 0 1.112793 -0.564114 1.873657 19 1 0 0.938869 -2.055845 0.969642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395425 0.000000 3 C 2.426333 1.405762 0.000000 4 C 2.794662 2.430302 1.411134 0.000000 5 C 2.422911 2.806614 2.440530 1.402004 0.000000 6 C 1.401845 2.428068 2.810236 2.421601 1.396406 7 H 1.089546 2.155431 3.412498 3.883907 3.408121 8 H 2.156617 1.088129 2.164401 3.418414 3.894732 9 H 3.410802 3.895657 3.426963 2.163367 1.089063 10 H 2.161453 3.411645 3.898184 3.409087 2.158494 11 O 4.699175 4.056847 2.840469 2.370057 3.390797 12 S 4.710422 3.736937 2.728978 3.092670 4.251378 13 O 6.010061 4.890345 3.898512 4.383035 5.634364 14 C 4.269469 3.754311 2.459808 1.501356 2.551600 15 H 4.856146 4.598378 3.423498 2.198806 2.722969 16 H 4.905516 4.197384 2.821606 2.195746 3.366730 17 C 3.786921 2.530868 1.479759 2.467217 3.758422 18 H 4.554726 3.344173 2.172379 2.817482 4.189298 19 H 4.082551 2.704123 2.177570 3.425259 4.602780 6 7 8 9 10 6 C 0.000000 7 H 2.160383 0.000000 8 H 3.413207 2.481626 0.000000 9 H 2.158638 4.307984 4.983775 0.000000 10 H 1.088337 2.485137 4.308142 2.487919 0.000000 11 O 4.431881 5.712773 4.760102 3.713908 5.318178 12 S 4.927407 5.588617 4.080706 4.887076 5.908673 13 O 6.330870 6.843288 5.017504 6.244761 7.335785 14 C 3.804242 5.354010 4.615464 2.794272 4.688857 15 H 4.093400 5.923160 5.543973 2.514888 4.791791 16 H 4.578443 5.985171 4.932236 3.626133 5.504411 17 C 4.269522 4.667830 2.771118 4.621906 5.353507 18 H 4.895068 5.478362 3.603842 4.926775 5.974064 19 H 4.860883 4.777759 2.490024 5.550568 5.928421 11 12 13 14 15 11 O 0.000000 12 S 1.667179 0.000000 13 O 2.753492 1.453384 0.000000 14 C 1.452493 2.743275 3.812717 0.000000 15 H 2.005354 3.589200 4.629301 1.106054 0.000000 16 H 2.096181 3.062686 3.791045 1.103460 1.803397 17 C 2.661150 1.926765 2.676719 2.726722 3.825603 18 H 2.918491 2.500404 2.887023 2.710452 3.784486 19 H 3.632875 2.505486 2.896885 3.823270 4.919675 16 17 18 19 16 H 0.000000 17 C 2.715958 0.000000 18 H 2.253942 1.101745 0.000000 19 H 3.765168 1.097743 1.752928 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): 2.1810233 0.7264230 0.6064713 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 341.6610106178 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: "chk.chk" B after Tr= -0.000044 -0.000034 -0.000058 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662852960129E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.95D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.17D-09 Max=6.72D-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 -0.000669968 0.000301313 0.002707229 2 6 0.000936056 -0.000580862 0.000362279 3 6 0.003403606 -0.000966912 -0.007635753 4 6 0.003403628 -0.000785238 -0.006148136 5 6 0.001449595 0.000016336 0.001116792 6 6 -0.000019167 -0.000089891 0.002884327 7 1 -0.000141187 0.000021464 0.000405558 8 1 -0.000086569 -0.000055449 0.000210458 9 1 0.000036713 0.000003215 0.000314317 10 1 -0.000052346 0.000069054 0.000389939 11 8 0.003402048 0.006699176 0.003562504 12 16 -0.016420636 -0.013320055 0.011725540 13 8 -0.002633504 0.007578496 0.004029161 14 6 0.002194598 0.001305709 -0.003280782 15 1 -0.000059451 0.000117414 -0.000192101 16 1 -0.000327509 0.000250487 -0.000039991 17 6 0.005330629 0.000156394 -0.009244022 18 1 -0.000112540 -0.000597344 -0.000284114 19 1 0.000366003 -0.000123304 -0.000883204 ------------------------------------------------------------------- Cartesian Forces: Max 0.016420636 RMS 0.004207957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001732 at pt 33 Maximum DWI gradient std dev = 0.003467598 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26815 NET REACTION COORDINATE UP TO THIS POINT = 4.30378 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784357 -1.116194 -0.415323 2 6 0 -1.591486 -1.544868 0.170177 3 6 0 -0.630098 -0.603247 0.572008 4 6 0 -0.914981 0.773008 0.444995 5 6 0 -2.137004 1.196450 -0.093049 6 6 0 -3.059594 0.251193 -0.547932 7 1 0 -3.502051 -1.850242 -0.780300 8 1 0 -1.388638 -2.608577 0.276502 9 1 0 -2.348148 2.259673 -0.198121 10 1 0 -3.986999 0.576040 -1.015939 11 8 0 1.245173 1.320402 -0.353808 12 16 0 1.833582 -0.243492 -0.488522 13 8 0 3.194573 -0.597859 -0.116906 14 6 0 0.256636 1.693754 0.634614 15 1 0 0.046787 2.749217 0.376927 16 1 0 0.703412 1.646610 1.642883 17 6 0 0.765066 -0.975935 0.901060 18 1 0 1.110534 -0.576349 1.869582 19 1 0 0.944065 -2.059463 0.953516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396249 0.000000 3 C 2.424617 1.404416 0.000000 4 C 2.793528 2.430171 1.411159 0.000000 5 C 2.423066 2.807437 2.439667 1.400763 0.000000 6 C 1.401102 2.428344 2.808342 2.420240 1.396998 7 H 1.089550 2.155671 3.410549 3.882746 3.408518 8 H 2.157281 1.088085 2.164267 3.418750 3.895491 9 H 3.410854 3.896499 3.426529 2.162808 1.089065 10 H 2.161190 3.412272 3.896290 3.407407 2.158499 11 O 4.709340 4.065829 2.841514 2.367275 3.394477 12 S 4.700247 3.722708 2.706264 3.075601 4.242096 13 O 6.008771 4.887291 3.886225 4.368460 5.625463 14 C 4.271512 3.757650 2.463013 1.502137 2.550748 15 H 4.856381 4.600636 3.425675 2.198871 2.720460 16 H 4.902431 4.197732 2.826108 2.194838 3.359177 17 C 3.788263 2.532037 1.481099 2.467661 3.758925 18 H 4.547791 3.335704 2.171226 2.820093 4.188227 19 H 4.082231 2.703229 2.178096 3.426009 4.603179 6 7 8 9 10 6 C 0.000000 7 H 2.160044 0.000000 8 H 3.413220 2.481616 0.000000 9 H 2.159286 4.308343 4.984554 0.000000 10 H 1.088410 2.485466 4.308557 2.487826 0.000000 11 O 4.439810 5.724597 4.771909 3.717314 5.326173 12 S 4.918477 5.579942 4.069593 4.882318 5.901607 13 O 6.326238 6.844949 5.020317 6.236493 7.332209 14 C 3.804836 5.356269 4.620089 2.792599 4.688502 15 H 4.092077 5.923550 5.547656 2.511184 4.788967 16 H 4.572426 5.982116 4.934601 3.616236 5.496855 17 C 4.270064 4.669012 2.773812 4.622711 5.354030 18 H 4.890723 5.469975 3.593566 4.927565 5.969848 19 H 4.860325 4.776802 2.490256 5.551564 5.927902 11 12 13 14 15 11 O 0.000000 12 S 1.676346 0.000000 13 O 2.745179 1.454638 0.000000 14 C 1.446919 2.738816 3.801020 0.000000 15 H 2.002902 3.591371 4.621185 1.106545 0.000000 16 H 2.094443 3.064744 3.786870 1.103829 1.802649 17 C 2.660518 1.899773 2.661147 2.730702 3.829804 18 H 2.925620 2.488824 2.879204 2.721701 3.797232 19 H 3.636379 2.483640 2.889096 3.828956 4.925543 16 17 18 19 16 H 0.000000 17 C 2.726141 0.000000 18 H 2.271275 1.103201 0.000000 19 H 3.777317 1.099466 1.751148 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): 2.1872044 0.7290895 0.6071210 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 341.8375523939 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: "chk.chk" B after Tr= -0.000126 -0.000079 0.000037 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680093127111E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.86D-09 Max=6.42D-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 -0.000707795 0.000108243 0.002692741 2 6 0.000783204 -0.000600185 -0.000242833 3 6 0.002629692 -0.000763920 -0.006441858 4 6 0.002947343 -0.000536691 -0.005228254 5 6 0.001159656 -0.000016805 0.000596832 6 6 -0.000194738 -0.000042550 0.002798012 7 1 -0.000182061 0.000023595 0.000454272 8 1 -0.000052533 -0.000048053 0.000147250 9 1 0.000018729 -0.000002577 0.000258658 10 1 -0.000099317 0.000037131 0.000429622 11 8 0.004906941 0.004970788 0.002723744 12 16 -0.012296841 -0.010160120 0.006780872 13 8 -0.002418865 0.007469710 0.003976686 14 6 0.001182645 0.001507302 -0.002291741 15 1 -0.000057810 0.000108246 -0.000178188 16 1 -0.000257660 0.000213657 -0.000038646 17 6 0.002626823 -0.001500042 -0.005661730 18 1 -0.000124025 -0.000548331 -0.000179709 19 1 0.000136610 -0.000219396 -0.000595730 ------------------------------------------------------------------- Cartesian Forces: Max 0.012296841 RMS 0.003215500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000996 at pt 33 Maximum DWI gradient std dev = 0.003491660 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26820 NET REACTION COORDINATE UP TO THIS POINT = 4.57197 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786271 -1.116067 -0.409211 2 6 0 -1.589964 -1.546274 0.169051 3 6 0 -0.624968 -0.604855 0.558614 4 6 0 -0.908639 0.771918 0.433750 5 6 0 -2.134541 1.196399 -0.092179 6 6 0 -3.060332 0.251061 -0.541486 7 1 0 -3.507722 -1.849713 -0.767586 8 1 0 -1.389733 -2.610036 0.279371 9 1 0 -2.347724 2.259713 -0.192140 10 1 0 -3.990409 0.576863 -1.003669 11 8 0 1.254294 1.327875 -0.349267 12 16 0 1.824348 -0.251144 -0.484262 13 8 0 3.190766 -0.584996 -0.110046 14 6 0 0.259080 1.696937 0.629664 15 1 0 0.045749 2.751909 0.371574 16 1 0 0.697126 1.652115 1.642178 17 6 0 0.768949 -0.980628 0.890825 18 1 0 1.107078 -0.590391 1.866815 19 1 0 0.945340 -2.066020 0.940095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396645 0.000000 3 C 2.422654 1.403298 0.000000 4 C 2.792950 2.430695 1.411228 0.000000 5 C 2.423378 2.808391 2.438618 1.399865 0.000000 6 C 1.400587 2.428427 2.806031 2.419124 1.397365 7 H 1.089569 2.155728 3.408628 3.882188 3.408900 8 H 2.157871 1.088050 2.164161 3.419487 3.896374 9 H 3.411060 3.897460 3.425970 2.162461 1.089071 10 H 2.160866 3.412495 3.894019 3.406102 2.158445 11 O 4.722564 4.076664 2.844525 2.366534 3.401115 12 S 4.691645 3.709677 2.685489 3.059186 4.233428 13 O 6.008037 4.884396 3.873929 4.352247 5.615388 14 C 4.273923 3.761588 2.466746 1.502535 2.549710 15 H 4.857077 4.603363 3.428223 2.198884 2.718151 16 H 4.899498 4.198877 2.831247 2.193975 3.351717 17 C 3.787879 2.530885 1.481409 2.468731 3.759786 18 H 4.540352 3.327183 2.170618 2.823593 4.187884 19 H 4.080191 2.700446 2.178623 3.427465 4.603763 6 7 8 9 10 6 C 0.000000 7 H 2.159752 0.000000 8 H 3.413295 2.481952 0.000000 9 H 2.159753 4.308609 4.985431 0.000000 10 H 1.088487 2.485355 4.308832 2.487765 0.000000 11 O 4.451121 5.740109 4.784685 3.723916 5.338462 12 S 4.910762 5.573748 4.059289 4.878107 5.896337 13 O 6.321500 6.848475 5.023287 6.226876 7.329240 14 C 3.805345 5.359089 4.625074 2.790611 4.688337 15 H 4.090924 5.924506 5.551537 2.507737 4.786721 16 H 4.566161 5.979173 4.937424 3.606246 5.489049 17 C 4.269890 4.668570 2.772860 4.624529 5.354099 18 H 4.886232 5.460984 3.582319 4.929305 5.965446 19 H 4.858946 4.774173 2.486982 5.553215 5.926607 11 12 13 14 15 11 O 0.000000 12 S 1.684187 0.000000 13 O 2.732439 1.455538 0.000000 14 C 1.443940 2.736040 3.788030 0.000000 15 H 2.002015 3.593633 4.610643 1.106837 0.000000 16 H 2.093184 3.068350 3.780635 1.104118 1.802297 17 C 2.665065 1.880659 2.650182 2.738161 3.837248 18 H 2.934695 2.481356 2.872241 2.735235 3.812235 19 H 3.643684 2.468850 2.887589 3.837599 4.934058 16 17 18 19 16 H 0.000000 17 C 2.738800 0.000000 18 H 2.290711 1.104162 0.000000 19 H 3.791973 1.100735 1.749986 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): 2.1918413 0.7314297 0.6075647 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 341.9622795688 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: "chk.chk" B after Tr= -0.000213 -0.000133 0.000111 Rot= 1.000000 -0.000049 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693711540549E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.04D-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 -0.000903106 -0.000013062 0.002515939 2 6 0.000504885 -0.000563208 -0.000664309 3 6 0.001743232 -0.000653116 -0.005040283 4 6 0.002451153 -0.000385644 -0.004406711 5 6 0.000965214 -0.000050735 0.000181375 6 6 -0.000419633 -0.000036775 0.002696914 7 1 -0.000204614 0.000025476 0.000454443 8 1 -0.000027627 -0.000042288 0.000059912 9 1 0.000022255 -0.000007955 0.000173364 10 1 -0.000128961 0.000023271 0.000448944 11 8 0.005301810 0.003580066 0.002495960 12 16 -0.008718002 -0.007384280 0.003269357 13 8 -0.002029368 0.007138303 0.003752324 14 6 0.000967665 0.001183989 -0.001981066 15 1 -0.000017503 0.000074350 -0.000199470 16 1 -0.000211694 0.000176884 -0.000048450 17 6 0.000859108 -0.002334061 -0.003222886 18 1 -0.000140516 -0.000480809 -0.000097574 19 1 -0.000014296 -0.000250405 -0.000387783 ------------------------------------------------------------------- Cartesian Forces: Max 0.008718002 RMS 0.002486773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000436 at pt 33 Maximum DWI gradient std dev = 0.003267530 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26823 NET REACTION COORDINATE UP TO THIS POINT = 4.84020 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789269 -1.116142 -0.402353 2 6 0 -1.589000 -1.547855 0.166801 3 6 0 -0.621036 -0.606635 0.546074 4 6 0 -0.902267 0.770845 0.422181 5 6 0 -2.132002 1.196238 -0.092158 6 6 0 -3.061899 0.250947 -0.533900 7 1 0 -3.515336 -1.849090 -0.752789 8 1 0 -1.390531 -2.611627 0.279971 9 1 0 -2.346822 2.259619 -0.187873 10 1 0 -3.995504 0.577708 -0.988423 11 8 0 1.265680 1.334327 -0.344095 12 16 0 1.816451 -0.257899 -0.481932 13 8 0 3.187086 -0.570160 -0.102265 14 6 0 0.261757 1.699669 0.624209 15 1 0 0.045835 2.753942 0.364334 16 1 0 0.690760 1.657544 1.641014 17 6 0 0.769936 -0.987614 0.883540 18 1 0 1.102522 -0.605187 1.865113 19 1 0 0.943360 -2.074441 0.929152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.420814 1.402389 0.000000 4 C 2.793091 2.431706 1.411344 0.000000 5 C 2.423906 2.809263 2.437357 1.399197 0.000000 6 C 1.400201 2.428189 2.803498 2.418346 1.397648 7 H 1.089583 2.155727 3.407008 3.882364 3.409409 8 H 2.158359 1.088030 2.164007 3.420489 3.897191 9 H 3.411381 3.898326 3.425263 2.162256 1.089076 10 H 2.160465 3.412305 3.891578 3.405176 2.158358 11 O 4.738228 4.088665 2.849462 2.367421 3.409807 12 S 4.685678 3.698910 2.668288 3.044202 4.225721 13 O 6.008741 4.882548 3.863091 4.335452 5.604727 14 C 4.276842 3.765758 2.470722 1.502824 2.548864 15 H 4.858310 4.606209 3.430922 2.198844 2.716211 16 H 4.896865 4.200618 2.836585 2.193062 3.344350 17 C 3.786553 2.528273 1.481159 2.470080 3.760644 18 H 4.533047 3.319214 2.170374 2.827489 4.187862 19 H 4.077225 2.696539 2.179114 3.429142 4.604158 6 7 8 9 10 6 C 0.000000 7 H 2.159554 0.000000 8 H 3.413237 2.482509 0.000000 9 H 2.160054 4.308833 4.986222 0.000000 10 H 1.088569 2.485042 4.308894 2.487540 0.000000 11 O 4.465163 5.758410 4.797444 3.732391 5.354222 12 S 4.905092 5.570745 4.050341 4.874137 5.893522 13 O 6.317463 6.854291 5.026755 6.216037 7.327515 14 C 3.806140 5.362485 4.629884 2.788854 4.688673 15 H 4.090210 5.926028 5.555141 2.504814 4.785224 16 H 4.559739 5.976455 4.940651 3.596419 5.480972 17 C 4.269208 4.667255 2.769356 4.626730 5.353868 18 H 4.881663 5.452093 3.571245 4.931515 5.960854 19 H 4.856960 4.770711 2.481341 5.554918 5.924810 11 12 13 14 15 11 O 0.000000 12 S 1.690423 0.000000 13 O 2.716128 1.456123 0.000000 14 C 1.441856 2.733623 3.773253 0.000000 15 H 2.001300 3.594779 4.597263 1.107090 0.000000 16 H 2.091808 3.072947 3.772709 1.104405 1.802202 17 C 2.672874 1.868741 2.643613 2.747178 3.846185 18 H 2.944305 2.477685 2.866567 2.749380 3.827881 19 H 3.653046 2.460340 2.891537 3.847269 4.943466 16 17 18 19 16 H 0.000000 17 C 2.752616 0.000000 18 H 2.310783 1.104694 0.000000 19 H 3.807659 1.101521 1.749303 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): 2.1958702 0.7332438 0.6077372 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 342.0429481465 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: "chk.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704805073195E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=6.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001139098 -0.000057175 0.002265036 2 6 0.000153122 -0.000502353 -0.000868061 3 6 0.001008603 -0.000616478 -0.003774686 4 6 0.001966095 -0.000345963 -0.003677034 5 6 0.000811324 -0.000092354 -0.000136686 6 6 -0.000648244 -0.000005581 0.002572425 7 1 -0.000211496 0.000029755 0.000418038 8 1 -0.000021009 -0.000040165 -0.000018639 9 1 0.000037954 -0.000009638 0.000083262 10 1 -0.000142442 0.000023763 0.000447752 11 8 0.005153017 0.002442331 0.002319274 12 16 -0.005919360 -0.005287258 0.001351049 13 8 -0.001546744 0.006611316 0.003401044 14 6 0.000907674 0.000741860 -0.001821194 15 1 0.000018236 0.000036244 -0.000212378 16 1 -0.000177776 0.000137062 -0.000059237 17 6 -0.000030638 -0.002432825 -0.001962925 18 1 -0.000137637 -0.000399418 -0.000059022 19 1 -0.000081582 -0.000233122 -0.000268019 ------------------------------------------------------------------- Cartesian Forces: Max 0.006611316 RMS 0.001982611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000156 at pt 33 Maximum DWI gradient std dev = 0.003178850 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26854 NET REACTION COORDINATE UP TO THIS POINT = 5.10874 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793604 -1.116263 -0.395001 2 6 0 -1.589017 -1.549522 0.163752 3 6 0 -0.618465 -0.608719 0.534826 4 6 0 -0.896227 0.769577 0.410657 5 6 0 -2.129458 1.195928 -0.093037 6 6 0 -3.064508 0.250977 -0.525307 7 1 0 -3.524682 -1.848238 -0.736954 8 1 0 -1.391544 -2.613357 0.278063 9 1 0 -2.345019 2.259407 -0.186126 10 1 0 -4.002164 0.578946 -0.970721 11 8 0 1.278480 1.339480 -0.338448 12 16 0 1.810158 -0.263704 -0.480852 13 8 0 3.183992 -0.553952 -0.093915 14 6 0 0.264696 1.701498 0.618213 15 1 0 0.047008 2.754964 0.355490 16 1 0 0.684356 1.662439 1.639360 17 6 0 0.769101 -0.995557 0.877762 18 1 0 1.097402 -0.619720 1.863641 19 1 0 0.939548 -2.083460 0.919573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.419382 1.401704 0.000000 4 C 2.793835 2.432928 1.411478 0.000000 5 C 2.424561 2.809895 2.435993 1.398693 0.000000 6 C 1.399897 2.427688 2.801086 2.417936 1.397893 7 H 1.089585 2.155761 3.405867 3.883136 3.410018 8 H 2.158721 1.088029 2.163827 3.421573 3.897804 9 H 3.411745 3.898961 3.424458 2.162115 1.089092 10 H 2.160047 3.411845 3.889298 3.404613 2.158245 11 O 4.755600 4.101350 2.855957 2.369662 3.419777 12 S 4.682825 3.690966 2.654967 3.031003 4.219183 13 O 6.011530 4.882536 3.854477 4.319086 5.594178 14 C 4.280137 3.769869 2.474678 1.503096 2.548225 15 H 4.859909 4.608898 3.433567 2.198749 2.714550 16 H 4.894487 4.202658 2.841742 2.192066 3.337122 17 C 3.785150 2.525352 1.480739 2.471275 3.761210 18 H 4.526361 3.312249 2.170269 2.831230 4.187815 19 H 4.074310 2.692582 2.179517 3.430581 4.604190 6 7 8 9 10 6 C 0.000000 7 H 2.159458 0.000000 8 H 3.413007 2.483132 0.000000 9 H 2.160208 4.309033 4.986824 0.000000 10 H 1.088649 2.484725 4.308781 2.487100 0.000000 11 O 4.481215 5.778470 4.809785 3.741552 5.372464 12 S 4.901963 5.571073 4.043231 4.870159 5.893481 13 O 6.314883 6.862578 5.031406 6.204309 7.327556 14 C 3.807262 5.366236 4.634307 2.787263 4.689448 15 H 4.089901 5.927889 5.558264 2.502143 4.784317 16 H 4.553238 5.973920 4.944180 3.586904 5.472654 17 C 4.268372 4.665934 2.765014 4.628649 5.353589 18 H 4.877158 5.443896 3.561390 4.933678 5.956171 19 H 4.854867 4.767469 2.475140 5.556208 5.923018 11 12 13 14 15 11 O 0.000000 12 S 1.695040 0.000000 13 O 2.697379 1.456496 0.000000 14 C 1.440144 2.731010 3.757188 0.000000 15 H 2.000417 3.594513 4.581654 1.107340 0.000000 16 H 2.090218 3.077784 3.763616 1.104708 1.802260 17 C 2.681610 1.861516 2.640241 2.756066 3.854945 18 H 2.953041 2.476170 2.861854 2.762706 3.842699 19 H 3.662514 2.455741 2.898979 3.856443 4.952289 16 17 18 19 16 H 0.000000 17 C 2.766253 0.000000 18 H 2.330056 1.104985 0.000000 19 H 3.822954 1.101968 1.748919 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): 2.2003271 0.7344267 0.6075968 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 342.0910228041 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: "chk.chk" B after Tr= -0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 -0.000088 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714063975789E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-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 -0.001325608 -0.000034685 0.002021026 2 6 -0.000180460 -0.000431895 -0.000893106 3 6 0.000502320 -0.000612777 -0.002839929 4 6 0.001523254 -0.000368522 -0.003048357 5 6 0.000662169 -0.000127933 -0.000350833 6 6 -0.000834801 0.000058111 0.002406678 7 1 -0.000208783 0.000035219 0.000369599 8 1 -0.000030097 -0.000038058 -0.000067544 9 1 0.000053058 -0.000008840 0.000010375 10 1 -0.000143513 0.000030705 0.000428686 11 8 0.004672411 0.001577848 0.002079104 12 16 -0.003756815 -0.003802553 0.000508778 13 8 -0.001041996 0.005935206 0.003007407 14 6 0.000813511 0.000359440 -0.001661999 15 1 0.000036230 0.000004867 -0.000207063 16 1 -0.000151846 0.000099254 -0.000066735 17 6 -0.000370479 -0.002157862 -0.001438509 18 1 -0.000122907 -0.000320855 -0.000049904 19 1 -0.000095650 -0.000196669 -0.000207673 ------------------------------------------------------------------- Cartesian Forces: Max 0.005935206 RMS 0.001613050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003651210 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 5.37754 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799355 -1.116236 -0.387179 2 6 0 -1.590243 -1.551207 0.160289 3 6 0 -0.617063 -0.611190 0.524580 4 6 0 -0.890745 0.767951 0.399306 5 6 0 -2.127035 1.195479 -0.094727 6 6 0 -3.068241 0.251299 -0.515875 7 1 0 -3.535624 -1.846998 -0.720459 8 1 0 -1.393374 -2.615208 0.274215 9 1 0 -2.342258 2.259137 -0.186910 10 1 0 -4.010200 0.580827 -0.951122 11 8 0 1.291871 1.343342 -0.332581 12 16 0 1.805634 -0.268665 -0.480386 13 8 0 3.181850 -0.536941 -0.085178 14 6 0 0.267666 1.702324 0.611795 15 1 0 0.048845 2.754934 0.345586 16 1 0 0.677841 1.666542 1.637247 17 6 0 0.767334 -1.003623 0.872274 18 1 0 1.092018 -0.633569 1.861753 19 1 0 0.935032 -2.092352 0.910270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396736 0.000000 3 C 2.418423 1.401220 0.000000 4 C 2.794908 2.434116 1.411604 0.000000 5 C 2.425195 2.810243 2.434669 1.398308 0.000000 6 C 1.399648 2.427077 2.799055 2.417845 1.398110 7 H 1.089578 2.155857 3.405193 3.884227 3.410620 8 H 2.158967 1.088042 2.163661 3.422579 3.898168 9 H 3.412066 3.899333 3.423638 2.161985 1.089122 10 H 2.159676 3.411304 3.887412 3.404360 2.158128 11 O 4.773954 4.114355 2.863381 2.372877 3.430358 12 S 4.683267 3.686103 2.645135 3.019750 4.214064 13 O 6.016776 4.884860 3.848254 4.303893 5.584410 14 C 4.283555 3.773744 2.478447 1.503370 2.547677 15 H 4.861599 4.611268 3.436025 2.198595 2.712974 16 H 4.892141 4.204702 2.846554 2.190987 3.330009 17 C 3.784200 2.522883 1.480355 2.472124 3.761451 18 H 4.520337 3.306292 2.170137 2.834494 4.187545 19 H 4.072078 2.689298 2.179816 3.431599 4.603923 6 7 8 9 10 6 C 0.000000 7 H 2.159433 0.000000 8 H 3.412665 2.483698 0.000000 9 H 2.160251 4.309193 4.987210 0.000000 10 H 1.088721 2.484505 4.308580 2.486519 0.000000 11 O 4.498526 5.799434 4.821708 3.750572 5.392214 12 S 4.901661 5.574747 4.038482 4.866304 5.896367 13 O 6.314306 6.873448 5.037959 6.192267 7.329723 14 C 3.808594 5.370066 4.638329 2.785619 4.690479 15 H 4.089808 5.929810 5.560892 2.499348 4.783726 16 H 4.546645 5.971351 4.947846 3.577669 5.464078 17 C 4.267719 4.665140 2.761076 4.630015 5.353511 18 H 4.872768 5.436479 3.553076 4.935486 5.951441 19 H 4.853121 4.765107 2.469701 5.556968 5.921654 11 12 13 14 15 11 O 0.000000 12 S 1.698342 0.000000 13 O 2.677442 1.456754 0.000000 14 C 1.438648 2.728186 3.740661 0.000000 15 H 1.999404 3.593145 4.564835 1.107582 0.000000 16 H 2.088471 3.082420 3.753951 1.105023 1.802393 17 C 2.689806 1.856857 2.639014 2.763994 3.862690 18 H 2.960274 2.475483 2.857844 2.774590 3.856025 19 H 3.670968 2.453101 2.908335 3.864457 4.959877 16 17 18 19 16 H 0.000000 17 C 2.779024 0.000000 18 H 2.347862 1.105183 0.000000 19 H 3.837177 1.102224 1.748717 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): 2.2058488 0.7349422 0.6071119 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 342.1140944025 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: "chk.chk" B after Tr= -0.000354 -0.000194 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721862575471E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-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 -0.001431703 0.000024272 0.001820409 2 6 -0.000443462 -0.000357388 -0.000809617 3 6 0.000190928 -0.000609026 -0.002229209 4 6 0.001138391 -0.000401806 -0.002531863 5 6 0.000504465 -0.000143921 -0.000463002 6 6 -0.000951879 0.000135205 0.002198007 7 1 -0.000200709 0.000040859 0.000326409 8 1 -0.000046565 -0.000033797 -0.000085900 9 1 0.000059889 -0.000007863 -0.000035523 10 1 -0.000135460 0.000038133 0.000395998 11 8 0.003989775 0.000961254 0.001786448 12 16 -0.002037809 -0.002730006 0.000212008 13 8 -0.000567267 0.005162131 0.002635923 14 6 0.000666623 0.000083737 -0.001481723 15 1 0.000039267 -0.000016580 -0.000188533 16 1 -0.000132227 0.000067098 -0.000069934 17 6 -0.000447545 -0.001796145 -0.001249159 18 1 -0.000107589 -0.000256667 -0.000052521 19 1 -0.000087121 -0.000159491 -0.000178218 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162131 RMS 0.001322008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004430340 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 5.64644 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806500 -1.115903 -0.378768 2 6 0 -1.592752 -1.552849 0.156735 3 6 0 -0.616548 -0.614057 0.514782 4 6 0 -0.885958 0.765905 0.388098 5 6 0 -2.124908 1.194953 -0.097036 6 6 0 -3.073078 0.252026 -0.505793 7 1 0 -3.548121 -1.845254 -0.703131 8 1 0 -1.396480 -2.617125 0.269285 9 1 0 -2.338804 2.258882 -0.189686 10 1 0 -4.019382 0.583452 -0.930182 11 8 0 1.305083 1.346041 -0.326766 12 16 0 1.803073 -0.272841 -0.480125 13 8 0 3.180937 -0.519690 -0.076068 14 6 0 0.270376 1.702221 0.605099 15 1 0 0.050875 2.753974 0.335142 16 1 0 0.671089 1.669734 1.634733 17 6 0 0.765163 -1.011504 0.866328 18 1 0 1.086396 -0.646829 1.859122 19 1 0 0.930400 -2.100895 0.900427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396735 0.000000 3 C 2.417886 1.400893 0.000000 4 C 2.796027 2.435099 1.411710 0.000000 5 C 2.425695 2.810339 2.433514 1.398011 0.000000 6 C 1.399439 2.426496 2.797537 2.417976 1.398292 7 H 1.089572 2.156001 3.404891 3.885363 3.411121 8 H 2.159120 1.088060 2.163526 3.423397 3.898299 9 H 3.412281 3.899473 3.422896 2.161845 1.089165 10 H 2.159386 3.410821 3.886030 3.404335 2.158031 11 O 4.792597 4.127322 2.871037 2.376604 3.440994 12 S 4.687131 3.684514 2.638339 3.010597 4.210726 13 O 6.024657 4.889756 3.844333 4.290435 5.576058 14 C 4.286839 3.777268 2.481922 1.503624 2.547096 15 H 4.863148 4.613249 3.438220 2.198381 2.711339 16 H 4.889539 4.206482 2.850965 2.189841 3.322957 17 C 3.783906 2.521178 1.480092 2.472668 3.761520 18 H 4.514734 3.301034 2.169871 2.837236 4.187026 19 H 4.070746 2.686956 2.180013 3.432227 4.603526 6 7 8 9 10 6 C 0.000000 7 H 2.159443 0.000000 8 H 3.412295 2.484137 0.000000 9 H 2.160220 4.309293 4.987391 0.000000 10 H 1.088779 2.484402 4.308367 2.485908 0.000000 11 O 4.516327 5.820619 4.833260 3.758987 5.412539 12 S 4.904385 5.581890 4.036635 4.863037 5.902268 13 O 6.316083 6.886984 5.046904 6.180689 7.334236 14 C 3.809965 5.373730 4.641975 2.783770 4.691562 15 H 4.089743 5.931584 5.563082 2.496223 4.783221 16 H 4.539883 5.968458 4.951409 3.568622 5.455210 17 C 4.267472 4.665057 2.758112 4.630896 5.353803 18 H 4.868469 5.429559 3.546029 4.936878 5.946661 19 H 4.851962 4.763812 2.465605 5.557311 5.920911 11 12 13 14 15 11 O 0.000000 12 S 1.700674 0.000000 13 O 2.657561 1.456950 0.000000 14 C 1.437308 2.725389 3.724546 0.000000 15 H 1.998358 3.591166 4.547885 1.107809 0.000000 16 H 2.086673 3.086683 3.744296 1.105338 1.802548 17 C 2.696851 1.853596 2.639309 2.770805 3.869262 18 H 2.966052 2.474990 2.854510 2.785049 3.867852 19 H 3.678011 2.451381 2.918675 3.871246 4.966173 16 17 18 19 16 H 0.000000 17 C 2.790759 0.000000 18 H 2.364169 1.105359 0.000000 19 H 3.850207 1.102379 1.748639 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): 2.2126620 0.7347822 0.6062546 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 342.1146867644 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: "chk.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728442556880E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-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 -0.001460895 0.000089593 0.001664084 2 6 -0.000622784 -0.000282548 -0.000677742 3 6 0.000015205 -0.000588998 -0.001848841 4 6 0.000815457 -0.000418151 -0.002117605 5 6 0.000342213 -0.000139957 -0.000489608 6 6 -0.000998399 0.000204984 0.001962046 7 1 -0.000188671 0.000046038 0.000293543 8 1 -0.000062816 -0.000027973 -0.000083354 9 1 0.000057370 -0.000007434 -0.000056120 10 1 -0.000121660 0.000043230 0.000354732 11 8 0.003224577 0.000538668 0.001462982 12 16 -0.000662615 -0.001911493 0.000150355 13 8 -0.000158584 0.004344238 0.002324347 14 6 0.000492963 -0.000092713 -0.001291377 15 1 0.000033863 -0.000028772 -0.000163588 16 1 -0.000116773 0.000041290 -0.000069494 17 6 -0.000420297 -0.001471698 -0.001191320 18 1 -0.000095364 -0.000210032 -0.000058138 19 1 -0.000072788 -0.000128273 -0.000164903 ------------------------------------------------------------------- Cartesian Forces: Max 0.004344238 RMS 0.001088672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005370340 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 5.91533 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814935 -1.115173 -0.369635 2 6 0 -1.596503 -1.554385 0.153334 3 6 0 -0.616665 -0.617255 0.504949 4 6 0 -0.881965 0.763470 0.376989 5 6 0 -2.123272 1.194424 -0.099711 6 6 0 -3.078918 0.253208 -0.495264 7 1 0 -3.562100 -1.842960 -0.684640 8 1 0 -1.401079 -2.619027 0.264057 9 1 0 -2.335094 2.258700 -0.193678 10 1 0 -4.029445 0.586798 -0.908477 11 8 0 1.317426 1.347728 -0.321324 12 16 0 1.802669 -0.276204 -0.479844 13 8 0 3.181418 -0.502819 -0.066470 14 6 0 0.272573 1.701329 0.598266 15 1 0 0.052729 2.752272 0.324607 16 1 0 0.664044 1.671949 1.631865 17 6 0 0.762869 -1.019157 0.859469 18 1 0 1.080487 -0.659875 1.855589 19 1 0 0.925889 -2.109110 0.889354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396775 0.000000 3 C 2.417687 1.400688 0.000000 4 C 2.796984 2.435783 1.411793 0.000000 5 C 2.426004 2.810244 2.432624 1.397786 0.000000 6 C 1.399263 2.426032 2.796574 2.418222 1.398431 7 H 1.089568 2.156166 3.404859 3.886342 3.411461 8 H 2.159197 1.088078 2.163429 3.423963 3.898243 9 H 3.412364 3.899430 3.422309 2.161702 1.089212 10 H 2.159187 3.410471 3.885175 3.404447 2.157964 11 O 4.810886 4.139872 2.878297 2.380403 3.451234 12 S 4.694495 3.686330 2.634257 3.003722 4.209544 13 O 6.035158 4.897206 3.842532 4.279162 5.569692 14 C 4.289781 3.780355 2.485012 1.503829 2.546409 15 H 4.864422 4.614823 3.440105 2.198120 2.709597 16 H 4.886444 4.207773 2.854927 2.188650 3.315948 17 C 3.784256 2.520263 1.479974 2.473060 3.761618 18 H 4.509238 3.296072 2.169416 2.839610 4.186369 19 H 4.070225 2.685499 2.180108 3.432576 4.603148 6 7 8 9 10 6 C 0.000000 7 H 2.159455 0.000000 8 H 3.411957 2.484416 0.000000 9 H 2.160146 4.309316 4.987397 0.000000 10 H 1.088819 2.484398 4.308185 2.485361 0.000000 11 O 4.533881 5.841426 4.844387 3.766572 5.432567 12 S 4.910235 5.592622 4.038095 4.860937 5.911180 13 O 6.320384 6.903126 5.058346 6.170419 7.341170 14 C 3.811215 5.377039 4.645243 2.781684 4.692528 15 H 4.089587 5.933104 5.564897 2.492776 4.782669 16 H 4.532909 5.964987 4.954604 3.559734 5.446074 17 C 4.267732 4.665649 2.756224 4.631505 5.354530 18 H 4.864245 5.422736 3.539692 4.937992 5.941856 19 H 4.851412 4.763438 2.462883 5.557404 5.920764 11 12 13 14 15 11 O 0.000000 12 S 1.702276 0.000000 13 O 2.638928 1.457114 0.000000 14 C 1.436104 2.722893 3.709652 0.000000 15 H 1.997355 3.589024 4.531804 1.108017 0.000000 16 H 2.084940 3.090482 3.735121 1.105639 1.802700 17 C 2.702582 1.851195 2.640710 2.776627 3.874797 18 H 2.970784 2.474469 2.851822 2.794435 3.878522 19 H 3.683582 2.450100 2.929365 3.876983 4.971356 16 17 18 19 16 H 0.000000 17 C 2.801502 0.000000 18 H 2.379260 1.105541 0.000000 19 H 3.862162 1.102482 1.748655 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): 2.2207349 0.7339601 0.6050102 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 342.0929780939 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: "chk.chk" B after Tr= -0.000438 -0.000191 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734008450015E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-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 -0.001427292 0.000141437 0.001536854 2 6 -0.000724462 -0.000211585 -0.000537543 3 6 -0.000077464 -0.000549571 -0.001604217 4 6 0.000553079 -0.000409860 -0.001781456 5 6 0.000187987 -0.000124086 -0.000454972 6 6 -0.000989972 0.000253789 0.001723151 7 1 -0.000172903 0.000050073 0.000268661 8 1 -0.000074285 -0.000021766 -0.000070706 9 1 0.000048265 -0.000007202 -0.000058875 10 1 -0.000105760 0.000045252 0.000310319 11 8 0.002479554 0.000261667 0.001127476 12 16 0.000400407 -0.001262649 0.000170342 13 8 0.000160648 0.003535133 0.002092802 14 6 0.000324342 -0.000193511 -0.001108075 15 1 0.000025366 -0.000033811 -0.000137419 16 1 -0.000102965 0.000021350 -0.000066473 17 6 -0.000359851 -0.001212133 -0.001184200 18 1 -0.000085515 -0.000179071 -0.000064400 19 1 -0.000059178 -0.000103457 -0.000161269 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535133 RMS 0.000907810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006379508 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 6.18416 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824438 -1.114040 -0.359748 2 6 0 -1.601338 -1.555759 0.150252 3 6 0 -0.617224 -0.620658 0.494816 4 6 0 -0.878836 0.760751 0.366039 5 6 0 -2.122299 1.193954 -0.102463 6 6 0 -3.085597 0.254816 -0.484490 7 1 0 -3.577305 -1.840162 -0.664861 8 1 0 -1.407106 -2.620829 0.259089 9 1 0 -2.331585 2.258628 -0.198105 10 1 0 -4.040095 0.590729 -0.886575 11 8 0 1.328343 1.348576 -0.316624 12 16 0 1.804507 -0.278677 -0.479444 13 8 0 3.183297 -0.486992 -0.056185 14 6 0 0.274106 1.699811 0.591424 15 1 0 0.054176 2.750040 0.314368 16 1 0 0.656817 1.673156 1.628662 17 6 0 0.760605 -1.026593 0.851411 18 1 0 1.074332 -0.673129 1.851054 19 1 0 0.921581 -2.117055 0.876453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396849 0.000000 3 C 2.417746 1.400578 0.000000 4 C 2.797673 2.436143 1.411848 0.000000 5 C 2.426114 2.810015 2.432037 1.397626 0.000000 6 C 1.399118 2.425717 2.796133 2.418505 1.398523 7 H 1.089567 2.156325 3.405013 3.887060 3.411626 8 H 2.159213 1.088092 2.163369 3.424265 3.898049 9 H 3.412319 3.899251 3.421908 2.161567 1.089256 10 H 2.159075 3.410272 3.884809 3.404630 2.157928 11 O 4.828242 4.151646 2.884709 2.383947 3.460737 12 S 4.705240 3.691509 2.632663 2.999264 4.210767 13 O 6.047993 4.906895 3.842582 4.270370 5.565705 14 C 4.292255 3.782943 2.487645 1.503964 2.545609 15 H 4.865384 4.616012 3.441648 2.197829 2.707802 16 H 4.882762 4.208426 2.858386 2.187448 3.309065 17 C 3.785114 2.520004 1.479986 2.473449 3.761893 18 H 4.503605 3.291045 2.168755 2.841857 4.185771 19 H 4.070245 2.684687 2.180086 3.432753 4.602854 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411682 2.484530 0.000000 9 H 2.160049 4.309264 4.987262 0.000000 10 H 1.088841 2.484464 4.308048 2.484931 0.000000 11 O 4.550534 5.861288 4.854925 3.773236 5.451541 12 S 4.919122 5.606827 4.042964 4.860486 5.922921 13 O 6.327145 6.921509 5.071928 6.162182 7.350403 14 C 3.812244 5.379872 4.648101 2.779435 4.693280 15 H 4.089314 5.934349 5.566384 2.489170 4.782043 16 H 4.525788 5.960825 4.957198 3.551112 5.436823 17 C 4.268479 4.666738 2.755251 4.632040 5.355655 18 H 4.860130 5.415674 3.533472 4.939081 5.937113 19 H 4.851332 4.763643 2.461242 5.557371 5.921030 11 12 13 14 15 11 O 0.000000 12 S 1.703290 0.000000 13 O 2.622593 1.457260 0.000000 14 C 1.435038 2.720901 3.696606 0.000000 15 H 1.996436 3.587050 4.517421 1.108202 0.000000 16 H 2.083371 3.093697 3.726668 1.105911 1.802838 17 C 2.707038 1.849401 2.642789 2.781645 3.879487 18 H 2.975003 2.473857 2.849551 2.803190 3.888472 19 H 3.687748 2.449010 2.939775 3.881872 4.975636 16 17 18 19 16 H 0.000000 17 C 2.811323 0.000000 18 H 2.393498 1.105734 0.000000 19 H 3.873193 1.102565 1.748743 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): 2.2298582 0.7325287 0.6033947 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 342.0494755024 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: "chk.chk" B after Tr= -0.000481 -0.000193 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738758623091E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-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 -0.001347236 0.000171514 0.001421973 2 6 -0.000761748 -0.000149079 -0.000412738 3 6 -0.000123716 -0.000495549 -0.001429363 4 6 0.000349026 -0.000380732 -0.001501937 5 6 0.000055281 -0.000104484 -0.000383349 6 6 -0.000946044 0.000276907 0.001504637 7 1 -0.000154191 0.000052335 0.000247496 8 1 -0.000079386 -0.000015987 -0.000055841 9 1 0.000036281 -0.000006748 -0.000051667 10 1 -0.000090823 0.000044533 0.000267828 11 8 0.001828435 0.000092033 0.000798516 12 16 0.001163780 -0.000749614 0.000197632 13 8 0.000378230 0.002788887 0.001945947 14 6 0.000184498 -0.000242153 -0.000945761 15 1 0.000017012 -0.000033975 -0.000113295 16 1 -0.000089003 0.000006601 -0.000061724 17 6 -0.000295687 -0.001011328 -0.001194257 18 1 -0.000076603 -0.000159710 -0.000071032 19 1 -0.000048108 -0.000083451 -0.000163064 ------------------------------------------------------------------- Cartesian Forces: Max 0.002788887 RMS 0.000775955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007328267 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 6.45296 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834656 -1.112575 -0.349244 2 6 0 -1.606989 -1.556931 0.147565 3 6 0 -0.618088 -0.624102 0.484355 4 6 0 -0.876572 0.757901 0.355415 5 6 0 -2.122081 1.193575 -0.104998 6 6 0 -3.092884 0.256753 -0.473645 7 1 0 -3.593252 -1.836994 -0.644042 8 1 0 -1.414234 -2.622458 0.254656 9 1 0 -2.328649 2.258669 -0.202300 10 1 0 -4.051026 0.595033 -0.864949 11 8 0 1.337497 1.348781 -0.313031 12 16 0 1.808459 -0.280215 -0.478936 13 8 0 3.186364 -0.472783 -0.044981 14 6 0 0.274964 1.697845 0.584677 15 1 0 0.055131 2.747497 0.304727 16 1 0 0.649699 1.673386 1.625125 17 6 0 0.758460 -1.033799 0.842044 18 1 0 1.068101 -0.686888 1.845476 19 1 0 0.917504 -2.124745 0.861364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417988 1.400543 0.000000 4 C 2.798092 2.436218 1.411868 0.000000 5 C 2.426057 2.809696 2.431724 1.397528 0.000000 6 C 1.399006 2.425539 2.796120 2.418786 1.398569 7 H 1.089567 2.156460 3.405288 3.887511 3.411637 8 H 2.159176 1.088105 2.163340 3.424334 3.897758 9 H 3.412172 3.898974 3.421678 2.161452 1.089294 10 H 2.159036 3.410199 3.884839 3.404845 2.157917 11 O 4.844218 4.162368 2.890053 2.387061 3.469301 12 S 4.718915 3.699701 2.633309 2.997201 4.214384 13 O 6.062557 4.918199 3.844080 4.264077 5.564166 14 C 4.294230 3.785021 2.489788 1.504025 2.544752 15 H 4.866077 4.616865 3.442843 2.197528 2.706067 16 H 4.878570 4.208416 2.861309 2.186271 3.302471 17 C 3.786272 2.520182 1.480094 2.473930 3.762393 18 H 4.497723 3.285723 2.167908 2.844196 4.185421 19 H 4.070475 2.684210 2.179933 3.432833 4.602628 6 7 8 9 10 6 C 0.000000 7 H 2.159440 0.000000 8 H 3.411473 2.484499 0.000000 9 H 2.159942 4.309154 4.987020 0.000000 10 H 1.088847 2.484575 4.307951 2.484627 0.000000 11 O 4.565807 5.879712 4.864672 3.778992 5.468906 12 S 4.930671 5.623993 4.050927 4.861905 5.937055 13 O 6.336003 6.941408 5.086884 6.156375 7.361549 14 C 3.813029 5.382187 4.650519 2.777167 4.693804 15 H 4.088969 5.935353 5.567581 2.485646 4.781398 16 H 4.518696 5.956049 4.959061 3.542965 5.427719 17 C 4.269592 4.668080 2.754898 4.632628 5.357059 18 H 4.856189 5.408202 3.526914 4.940405 5.932553 19 H 4.851494 4.764029 2.460247 5.557266 5.921456 11 12 13 14 15 11 O 0.000000 12 S 1.703807 0.000000 13 O 2.609264 1.457403 0.000000 14 C 1.434121 2.719485 3.685695 0.000000 15 H 1.995619 3.585432 4.505233 1.108362 0.000000 16 H 2.082039 3.096183 3.718866 1.106146 1.802963 17 C 2.710382 1.848073 2.645046 2.786016 3.883501 18 H 2.979207 2.473136 2.847228 2.811696 3.898078 19 H 3.690661 2.447957 2.949265 3.886079 4.979184 16 17 18 19 16 H 0.000000 17 C 2.820265 0.000000 18 H 2.407178 1.105938 0.000000 19 H 3.883406 1.102647 1.748882 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): 2.2396947 0.7305962 0.6014691 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 341.9867760519 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: "chk.chk" B after Tr= -0.000512 -0.000198 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742880568610E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.87D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.42D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001237688 0.000181211 0.001309004 2 6 -0.000750519 -0.000098565 -0.000315134 3 6 -0.000144696 -0.000435021 -0.001288285 4 6 0.000199737 -0.000339461 -0.001266974 5 6 -0.000046872 -0.000085648 -0.000294216 6 6 -0.000882770 0.000277657 0.001321133 7 1 -0.000134376 0.000052435 0.000226965 8 1 -0.000078723 -0.000011120 -0.000043150 9 1 0.000024417 -0.000005903 -0.000040173 10 1 -0.000078408 0.000041888 0.000230891 11 8 0.001307421 -0.000003901 0.000493909 12 16 0.001653794 -0.000360134 0.000203008 13 8 0.000494851 0.002150475 0.001871339 14 6 0.000084386 -0.000257463 -0.000812255 15 1 0.000010299 -0.000031317 -0.000092890 16 1 -0.000074421 -0.000003682 -0.000056076 17 6 -0.000238832 -0.000857244 -0.001202964 18 1 -0.000067908 -0.000147506 -0.000077666 19 1 -0.000039691 -0.000066701 -0.000166467 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150475 RMS 0.000684539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008103273 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 6.72177 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845177 -1.110892 -0.338384 2 6 0 -1.613117 -1.557893 0.145246 3 6 0 -0.619150 -0.627441 0.473697 4 6 0 -0.875085 0.755071 0.345306 5 6 0 -2.122598 1.193298 -0.107065 6 6 0 -3.100516 0.258891 -0.462838 7 1 0 -3.609357 -1.833621 -0.622712 8 1 0 -1.421989 -2.623881 0.250768 9 1 0 -2.326494 2.258808 -0.205768 10 1 0 -4.061967 0.599488 -0.843867 11 8 0 1.344821 1.348536 -0.310815 12 16 0 1.814173 -0.280862 -0.478389 13 8 0 3.190230 -0.460489 -0.032668 14 6 0 0.275269 1.695604 0.578077 15 1 0 0.055642 2.744830 0.295847 16 1 0 0.643063 1.672748 1.621242 17 6 0 0.756475 -1.040749 0.831439 18 1 0 1.062019 -0.701252 1.838888 19 1 0 0.913665 -2.132157 0.844069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418346 1.400568 0.000000 4 C 2.798305 2.436086 1.411852 0.000000 5 C 2.425885 2.809321 2.431611 1.397487 0.000000 6 C 1.398925 2.425454 2.796401 2.419056 1.398576 7 H 1.089565 2.156563 3.405631 3.887754 3.411537 8 H 2.159097 1.088115 2.163335 3.424231 3.897403 9 H 3.411963 3.898631 3.421569 2.161365 1.089324 10 H 2.159049 3.410206 3.885141 3.405077 2.157925 11 O 4.858562 4.171896 2.894327 2.389703 3.476867 12 S 4.734774 3.710262 2.635838 2.997288 4.220093 13 O 6.078045 4.930324 3.846512 4.259958 5.564772 14 C 4.295754 3.786633 2.491470 1.504028 2.543914 15 H 4.866579 4.617452 3.443717 2.197235 2.704499 16 H 4.874074 4.207844 2.863723 2.185158 3.296331 17 C 3.787519 2.520568 1.480252 2.474527 3.763086 18 H 4.491603 3.280032 2.166916 2.846759 4.185432 19 H 4.070635 2.683795 2.179648 3.432853 4.602412 6 7 8 9 10 6 C 0.000000 7 H 2.159418 0.000000 8 H 3.411313 2.484363 0.000000 9 H 2.159829 4.309008 4.986703 0.000000 10 H 1.088842 2.484710 4.307879 2.484426 0.000000 11 O 4.579461 5.896379 4.873470 3.783938 5.484393 12 S 4.944263 5.643276 4.061299 4.865117 5.952949 13 O 6.346341 6.961899 5.102271 6.152950 7.374006 14 C 3.813604 5.384018 4.652501 2.775029 4.694146 15 H 4.088622 5.936176 5.568526 2.482420 4.780809 16 H 4.511847 5.950885 4.960207 3.535492 5.419036 17 C 4.270901 4.669443 2.754849 4.633311 5.358583 18 H 4.852475 5.400323 3.519790 4.942125 5.928265 19 H 4.851676 4.764273 2.459487 5.557100 5.921818 11 12 13 14 15 11 O 0.000000 12 S 1.703910 0.000000 13 O 2.599130 1.457556 0.000000 14 C 1.433362 2.718595 3.676785 0.000000 15 H 1.994908 3.584227 4.495291 1.108496 0.000000 16 H 2.080967 3.097828 3.711358 1.106340 1.803079 17 C 2.712854 1.847106 2.646988 2.789871 3.886982 18 H 2.983762 2.472294 2.844288 2.820203 3.907589 19 H 3.692544 2.446856 2.957345 3.889738 4.982144 16 17 18 19 16 H 0.000000 17 C 2.828377 0.000000 18 H 2.420490 1.106150 0.000000 19 H 3.892882 1.102743 1.749047 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): 2.2498679 0.7283156 0.5993316 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 341.9098706300 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: "chk.chk" B after Tr= -0.000524 -0.000204 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746531876060E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.52D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.81D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.90D-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 -0.001114427 0.000177243 0.001195103 2 6 -0.000707256 -0.000061069 -0.000247679 3 6 -0.000150845 -0.000375551 -0.001165828 4 6 0.000098008 -0.000294735 -0.001070415 5 6 -0.000116597 -0.000068872 -0.000200957 6 6 -0.000811171 0.000264184 0.001176025 7 1 -0.000115504 0.000050449 0.000205987 8 1 -0.000074053 -0.000007388 -0.000034294 9 1 0.000014391 -0.000004720 -0.000027600 10 1 -0.000068503 0.000038253 0.000201051 11 8 0.000916433 -0.000055725 0.000226446 12 16 0.001920766 -0.000084012 0.000186178 13 8 0.000525153 0.001643409 0.001843559 14 6 0.000022945 -0.000253272 -0.000708820 15 1 0.000005601 -0.000027496 -0.000076658 16 1 -0.000059776 -0.000010302 -0.000050509 17 6 -0.000192190 -0.000739079 -0.001199524 18 1 -0.000059469 -0.000138940 -0.000083468 19 1 -0.000033505 -0.000052377 -0.000168596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920766 RMS 0.000620964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008692652 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.99066 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855631 -1.109094 -0.327457 2 6 0 -1.619403 -1.558665 0.143185 3 6 0 -0.620323 -0.630585 0.463007 4 6 0 -0.874216 0.752367 0.335845 5 6 0 -2.123736 1.193119 -0.108485 6 6 0 -3.108253 0.261121 -0.452094 7 1 0 -3.625110 -1.830180 -0.601459 8 1 0 -1.429912 -2.625098 0.247245 9 1 0 -2.325157 2.259029 -0.208190 10 1 0 -4.072715 0.603935 -0.823368 11 8 0 1.350463 1.347984 -0.310105 12 16 0 1.821183 -0.280759 -0.477877 13 8 0 3.194454 -0.450061 -0.019148 14 6 0 0.275214 1.693228 0.571619 15 1 0 0.055831 2.742173 0.287728 16 1 0 0.637230 1.671415 1.616992 17 6 0 0.754660 -1.047433 0.819801 18 1 0 1.056273 -0.716170 1.831407 19 1 0 0.910053 -2.139273 0.824845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397096 0.000000 3 C 2.418762 1.400636 0.000000 4 C 2.798395 2.435835 1.411804 0.000000 5 C 2.425655 2.808915 2.431615 1.397494 0.000000 6 C 1.398872 2.425418 2.796846 2.419316 1.398556 7 H 1.089559 2.156635 3.406004 3.887867 3.411375 8 H 2.158987 1.088124 2.163347 3.424021 3.897014 9 H 3.411728 3.898249 3.421526 2.161304 1.089347 10 H 2.159094 3.410250 3.885590 3.405320 2.157942 11 O 4.871218 4.180214 2.897660 2.391904 3.483488 12 S 4.751985 3.722418 2.639809 2.999112 4.227429 13 O 6.093678 4.942527 3.849361 4.257456 5.566971 14 C 4.296922 3.787867 2.492767 1.503993 2.543149 15 H 4.866962 4.617847 3.444329 2.196959 2.703158 16 H 4.869517 4.206889 2.865715 2.184137 3.290741 17 C 3.788695 2.520981 1.480420 2.475224 3.763901 18 H 4.485318 3.274008 2.165829 2.849577 4.185811 19 H 4.070559 2.683266 2.179247 3.432830 4.602153 6 7 8 9 10 6 C 0.000000 7 H 2.159396 0.000000 8 H 3.411183 2.484168 0.000000 9 H 2.159714 4.308848 4.986340 0.000000 10 H 1.088831 2.484856 4.307816 2.484299 0.000000 11 O 4.591468 5.911171 4.881240 3.788215 5.497991 12 S 4.959198 5.663752 4.073248 4.869846 5.969932 13 O 6.357463 6.982139 5.117276 6.151505 7.387112 14 C 3.814022 5.385447 4.654096 2.773114 4.694362 15 H 4.088322 5.936867 5.569261 2.479610 4.780323 16 H 4.505407 5.945607 4.960777 3.528785 5.410957 17 C 4.272251 4.670660 2.754851 4.634084 5.360091 18 H 4.848994 5.392142 3.512078 4.944273 5.924273 19 H 4.851726 4.764198 2.458675 5.556871 5.921974 11 12 13 14 15 11 O 0.000000 12 S 1.703682 0.000000 13 O 2.591896 1.457727 0.000000 14 C 1.432756 2.718104 3.669422 0.000000 15 H 1.994302 3.583398 4.487258 1.108607 0.000000 16 H 2.080147 3.098581 3.703648 1.106498 1.803190 17 C 2.714717 1.846410 2.648260 2.793328 3.890061 18 H 2.988871 2.471328 2.840280 2.828836 3.917137 19 H 3.693648 2.445673 2.963824 3.892969 4.984647 16 17 18 19 16 H 0.000000 17 C 2.835742 0.000000 18 H 2.433542 1.106368 0.000000 19 H 3.901701 1.102854 1.749219 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): 2.2600633 0.7258469 0.5970896 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 341.8248979008 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: "chk.chk" B after Tr= -0.000517 -0.000209 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749828509012E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.98D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.44D-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 -0.000989631 0.000166786 0.001081995 2 6 -0.000646923 -0.000035033 -0.000207417 3 6 -0.000147567 -0.000321847 -0.001057012 4 6 0.000033375 -0.000252483 -0.000907090 5 6 -0.000158254 -0.000054037 -0.000111594 6 6 -0.000737967 0.000245027 0.001064473 7 1 -0.000098808 0.000046960 0.000184862 8 1 -0.000067283 -0.000004737 -0.000029280 9 1 0.000006769 -0.000003369 -0.000015472 10 1 -0.000060331 0.000034405 0.000178006 11 8 0.000632767 -0.000085549 0.000001035 12 16 0.002027471 0.000094490 0.000159529 13 8 0.000493632 0.001266404 0.001835151 14 6 -0.000008102 -0.000239104 -0.000631649 15 1 0.000002709 -0.000023619 -0.000064290 16 1 -0.000045905 -0.000014118 -0.000045834 17 6 -0.000155253 -0.000648051 -0.001179700 18 1 -0.000051683 -0.000131871 -0.000087649 19 1 -0.000029015 -0.000040256 -0.000168062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027471 RMS 0.000573768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009180644 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 7.25965 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865760 -1.107250 -0.316703 2 6 0 -1.625606 -1.559279 0.141231 3 6 0 -0.621539 -0.633498 0.452414 4 6 0 -0.873791 0.749845 0.327089 5 6 0 -2.125346 1.193035 -0.109153 6 6 0 -3.115914 0.263383 -0.441386 7 1 0 -3.640172 -1.826751 -0.580757 8 1 0 -1.437660 -2.626137 0.243816 9 1 0 -2.324558 2.259329 -0.209389 10 1 0 -4.083149 0.608298 -0.803343 11 8 0 1.354662 1.347200 -0.310910 12 16 0 1.829048 -0.280101 -0.477440 13 8 0 3.198661 -0.441198 -0.004438 14 6 0 0.274985 1.690812 0.565258 15 1 0 0.055833 2.739599 0.280258 16 1 0 0.632414 1.669577 1.612354 17 6 0 0.753005 -1.053870 0.807388 18 1 0 1.050955 -0.731522 1.823194 19 1 0 0.906640 -2.146093 0.804116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419197 1.400734 0.000000 4 C 2.798430 2.435533 1.411728 0.000000 5 C 2.425407 2.808498 2.431670 1.397539 0.000000 6 C 1.398841 2.425398 2.797353 2.419570 1.398519 7 H 1.089550 2.156684 3.406383 3.887917 3.411189 8 H 2.158858 1.088133 2.163371 3.423760 3.896610 9 H 3.411491 3.897849 3.421507 2.161267 1.089365 10 H 2.159157 3.410297 3.886094 3.405568 2.157964 11 O 4.882245 4.187368 2.900207 2.393716 3.489259 12 S 4.769826 3.735463 2.644786 3.002232 4.235918 13 O 6.108873 4.954278 3.852222 4.255978 5.570164 14 C 4.297824 3.788817 2.493773 1.503938 2.542480 15 H 4.867270 4.618108 3.444743 2.196705 2.702045 16 H 4.865106 4.205754 2.867406 2.183224 3.285715 17 C 3.789709 2.521308 1.480571 2.475993 3.764775 18 H 4.478949 3.267745 2.164689 2.852617 4.186498 19 H 4.070188 2.682543 2.178753 3.432775 4.601823 6 7 8 9 10 6 C 0.000000 7 H 2.159382 0.000000 8 H 3.411065 2.483949 0.000000 9 H 2.159599 4.308689 4.985956 0.000000 10 H 1.088817 2.485002 4.307752 2.484215 0.000000 11 O 4.601927 5.924116 4.887963 3.791958 5.509832 12 S 4.974870 5.684644 4.086009 4.875757 5.987449 13 O 6.368768 7.001538 5.131379 6.151487 7.400300 14 C 3.814326 5.386562 4.655375 2.771447 4.694490 15 H 4.088080 5.937453 5.569827 2.477231 4.779938 16 H 4.499466 5.940458 4.960973 3.522817 5.403558 17 C 4.273538 4.671649 2.754750 4.634924 5.361496 18 H 4.845715 5.383789 3.503884 4.946784 5.920544 19 H 4.851576 4.763754 2.457665 5.556579 5.921874 11 12 13 14 15 11 O 0.000000 12 S 1.703198 0.000000 13 O 2.587011 1.457917 0.000000 14 C 1.432285 2.717872 3.663045 0.000000 15 H 1.993793 3.582874 4.480613 1.108697 0.000000 16 H 2.079547 3.098454 3.695269 1.106624 1.803295 17 C 2.716196 1.845907 2.648709 2.796499 3.892856 18 H 2.994615 2.470248 2.834989 2.837645 3.926780 19 H 3.694198 2.444412 2.968802 3.895880 4.986811 16 17 18 19 16 H 0.000000 17 C 2.842477 0.000000 18 H 2.446407 1.106591 0.000000 19 H 3.909960 1.102980 1.749388 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): 2.2700755 0.7233215 0.5948340 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 341.7374945859 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: "chk.chk" B after Tr= -0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000089 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752848078764E-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=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.68D-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 -0.000871096 0.000154913 0.000972457 2 6 -0.000580791 -0.000017535 -0.000188422 3 6 -0.000138493 -0.000275756 -0.000960097 4 6 -0.000005285 -0.000215456 -0.000771346 5 6 -0.000178816 -0.000040686 -0.000030162 6 6 -0.000667101 0.000225880 0.000978421 7 1 -0.000084583 0.000042757 0.000164324 8 1 -0.000059879 -0.000002935 -0.000027350 9 1 0.000001412 -0.000002034 -0.000004402 10 1 -0.000053204 0.000030836 0.000160460 11 8 0.000427919 -0.000106901 -0.000183967 12 16 0.002031504 0.000195639 0.000135059 13 8 0.000426319 0.001001188 0.001825918 14 6 -0.000018694 -0.000221048 -0.000574647 15 1 0.000001202 -0.000020228 -0.000055106 16 1 -0.000033392 -0.000015941 -0.000042359 17 6 -0.000126388 -0.000577136 -0.001144161 18 1 -0.000044892 -0.000125286 -0.000089891 19 1 -0.000025742 -0.000030269 -0.000164730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031504 RMS 0.000535520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009662278 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 7.52872 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875415 -1.105389 -0.306292 2 6 0 -1.631574 -1.559764 0.139235 3 6 0 -0.622749 -0.636187 0.441996 4 6 0 -0.873660 0.747516 0.319038 5 6 0 -2.127287 1.193047 -0.109019 6 6 0 -3.123384 0.265656 -0.430670 7 1 0 -3.654370 -1.823360 -0.560933 8 1 0 -1.445028 -2.627029 0.240214 9 1 0 -2.324569 2.259711 -0.209283 10 1 0 -4.093207 0.612571 -0.783635 11 8 0 1.357655 1.346199 -0.313176 12 16 0 1.837420 -0.279086 -0.477077 13 8 0 3.202595 -0.433497 0.011368 14 6 0 0.274732 1.688411 0.558937 15 1 0 0.055765 2.737134 0.273279 16 1 0 0.628717 1.667405 1.607311 17 6 0 0.751489 -1.060098 0.794450 18 1 0 1.046077 -0.747184 1.814424 19 1 0 0.903386 -2.152639 0.782314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419626 1.400852 0.000000 4 C 2.798449 2.435221 1.411633 0.000000 5 C 2.425164 2.808083 2.431738 1.397609 0.000000 6 C 1.398829 2.425375 2.797864 2.419816 1.398471 7 H 1.089539 2.156715 3.406754 3.887943 3.411000 8 H 2.158718 1.088141 2.163403 3.423482 3.896206 9 H 3.411266 3.897447 3.421488 2.161249 1.089378 10 H 2.159226 3.410331 3.886598 3.405816 2.157985 11 O 4.891749 4.193422 2.902092 2.395179 3.494275 12 S 4.787771 3.748852 2.650404 3.006271 4.245178 13 O 6.123279 4.965281 3.854838 4.255033 5.573848 14 C 4.298530 3.789563 2.494574 1.503874 2.541898 15 H 4.867514 4.618269 3.445016 2.196475 2.701124 16 H 4.860988 4.204615 2.868913 2.182425 3.281214 17 C 3.790530 2.521500 1.480693 2.476811 3.765670 18 H 4.472566 3.261343 2.163529 2.855818 4.187406 19 H 4.069537 2.681618 2.178194 3.432698 4.601420 6 7 8 9 10 6 C 0.000000 7 H 2.159376 0.000000 8 H 3.410951 2.483729 0.000000 9 H 2.159484 4.308538 4.985566 0.000000 10 H 1.088802 2.485143 4.307681 2.484156 0.000000 11 O 4.610975 5.935308 4.893650 3.795270 5.520094 12 S 4.990838 5.705398 4.099000 4.882556 6.005111 13 O 6.379829 7.019773 5.144352 6.152365 7.413165 14 C 3.814543 5.387437 4.656412 2.770002 4.694552 15 H 4.087876 5.937938 5.570252 2.475235 4.779623 16 H 4.494055 5.935618 4.961002 3.517491 5.396839 17 C 4.274714 4.672389 2.754476 4.635811 5.362765 18 H 4.842592 5.375376 3.495362 4.949552 5.917016 19 H 4.851222 4.762969 2.456414 5.556239 5.921530 11 12 13 14 15 11 O 0.000000 12 S 1.702524 0.000000 13 O 2.583883 1.458124 0.000000 14 C 1.431927 2.717786 3.657145 0.000000 15 H 1.993376 3.582584 4.474823 1.108768 0.000000 16 H 2.079133 3.097493 3.685874 1.106722 1.803395 17 C 2.717451 1.845537 2.648352 2.799475 3.895461 18 H 3.001003 2.469072 2.828424 2.846637 3.936536 19 H 3.694364 2.443089 2.972569 3.898559 4.988733 16 17 18 19 16 H 0.000000 17 C 2.848699 0.000000 18 H 2.459132 1.106817 0.000000 19 H 3.917755 1.103117 1.749547 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): 2.2797962 0.7208299 0.5926287 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 341.6518821844 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: "chk.chk" B after Tr= -0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755641056073E-01 A.U. after 12 cycles NFock= 11 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=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.20D-08 Max=8.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-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 -0.000762806 0.000144228 0.000868673 2 6 -0.000515991 -0.000005771 -0.000184202 3 6 -0.000126380 -0.000237155 -0.000873830 4 6 -0.000027131 -0.000184243 -0.000657699 5 6 -0.000185072 -0.000028524 0.000041793 6 6 -0.000600765 0.000209358 0.000910170 7 1 -0.000072635 0.000038460 0.000144963 8 1 -0.000052736 -0.000001690 -0.000027555 9 1 -0.000002103 -0.000000834 0.000005412 10 1 -0.000046747 0.000027739 0.000146938 11 8 0.000277803 -0.000126533 -0.000333391 12 16 0.001975929 0.000240306 0.000119131 13 8 0.000343970 0.000823211 0.001805432 14 6 -0.000017137 -0.000202659 -0.000531814 15 1 0.000000654 -0.000017473 -0.000048345 16 1 -0.000022464 -0.000016463 -0.000039991 17 6 -0.000103853 -0.000520887 -0.001096234 18 1 -0.000039223 -0.000118834 -0.000090336 19 1 -0.000023313 -0.000022236 -0.000159118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975929 RMS 0.000502376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010196928 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.79783 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884526 -1.103515 -0.296338 2 6 0 -1.637226 -1.560142 0.137073 3 6 0 -0.623920 -0.638672 0.431793 4 6 0 -0.873712 0.745371 0.311673 5 6 0 -2.129442 1.193161 -0.108074 6 6 0 -3.130595 0.267946 -0.419905 7 1 0 -3.667639 -1.820007 -0.542186 8 1 0 -1.451920 -2.627803 0.236216 9 1 0 -2.325057 2.260187 -0.207851 10 1 0 -4.102862 0.616779 -0.764102 11 8 0 1.359637 1.344964 -0.316817 12 16 0 1.846054 -0.277886 -0.476761 13 8 0 3.206110 -0.426558 0.028123 14 6 0 0.274553 1.686050 0.552606 15 1 0 0.055713 2.734775 0.266641 16 1 0 0.626171 1.665032 1.601856 17 6 0 0.750090 -1.066156 0.781201 18 1 0 1.041599 -0.763049 1.805261 19 1 0 0.900251 -2.158939 0.759819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420040 1.400984 0.000000 4 C 2.798468 2.434919 1.411524 0.000000 5 C 2.424935 2.807677 2.431803 1.397698 0.000000 6 C 1.398830 2.425342 2.798352 2.420054 1.398416 7 H 1.089527 2.156733 3.407112 3.887964 3.410818 8 H 2.158571 1.088149 2.163441 3.423204 3.895810 9 H 3.411059 3.897050 3.421462 2.161244 1.089388 10 H 2.159296 3.410347 3.887077 3.406059 2.158003 11 O 4.899835 4.198434 2.903399 2.396322 3.498612 12 S 4.805477 3.762209 2.656390 3.010949 4.254936 13 O 6.136725 4.975419 3.857081 4.254265 5.577648 14 C 4.299087 3.790162 2.495232 1.503808 2.541383 15 H 4.867691 4.618348 3.445188 2.196266 2.700349 16 H 4.857261 4.203606 2.870336 2.181742 3.277182 17 C 3.791163 2.521547 1.480787 2.477664 3.766566 18 H 4.466216 3.254890 2.162368 2.859117 4.188449 19 H 4.068651 2.680515 2.177592 3.432608 4.600962 6 7 8 9 10 6 C 0.000000 7 H 2.159379 0.000000 8 H 3.410838 2.483516 0.000000 9 H 2.159371 4.308398 4.985180 0.000000 10 H 1.088788 2.485275 4.307604 2.484109 0.000000 11 O 4.618742 5.944858 4.898324 3.798220 5.528943 12 S 5.006816 5.725664 4.111822 4.890020 6.022674 13 O 6.390376 7.036717 5.156164 6.153706 7.425446 14 C 3.814686 5.388124 4.657267 2.768736 4.694553 15 H 4.087682 5.938315 5.570559 2.473549 4.779339 16 H 4.489171 5.931207 4.961035 3.512691 5.390765 17 C 4.275769 4.672898 2.754015 4.636735 5.363896 18 H 4.839578 5.366990 3.486667 4.952469 5.913631 19 H 4.850695 4.761902 2.454934 5.555869 5.920987 11 12 13 14 15 11 O 0.000000 12 S 1.701713 0.000000 13 O 2.582003 1.458343 0.000000 14 C 1.431658 2.717767 3.651332 0.000000 15 H 1.993041 3.582470 4.469442 1.108824 0.000000 16 H 2.078875 3.095754 3.675251 1.106798 1.803488 17 C 2.718582 1.845258 2.647310 2.802325 3.897948 18 H 3.008003 2.467824 2.820737 2.855799 3.946402 19 H 3.694255 2.441729 2.975486 3.901074 4.990481 16 17 18 19 16 H 0.000000 17 C 2.854508 0.000000 18 H 2.471747 1.107046 0.000000 19 H 3.925163 1.103259 1.749696 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): 2.2891807 0.7184258 0.5905139 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 341.5707897535 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: "chk.chk" B after Tr= -0.000437 -0.000210 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758241479067E-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=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.58D-08 Max=9.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.33D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-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 -0.000666302 0.000135692 0.000772002 2 6 -0.000456148 0.000002362 -0.000189015 3 6 -0.000113192 -0.000205166 -0.000796956 4 6 -0.000038693 -0.000158313 -0.000561647 5 6 -0.000182170 -0.000017415 0.000104059 6 6 -0.000539985 0.000195855 0.000853827 7 1 -0.000062641 0.000034424 0.000127108 8 1 -0.000046289 -0.000000762 -0.000029043 9 1 -0.000004224 0.000000164 0.000013943 10 1 -0.000040821 0.000025123 0.000136190 11 8 0.000165315 -0.000146878 -0.000452595 12 16 0.001889056 0.000246954 0.000112965 13 8 0.000259806 0.000708783 0.001770771 14 6 -0.000009128 -0.000185723 -0.000498438 15 1 0.000000724 -0.000015317 -0.000043325 16 1 -0.000013122 -0.000016207 -0.000038479 17 6 -0.000086121 -0.000475261 -0.001040083 18 1 -0.000034615 -0.000112448 -0.000089347 19 1 -0.000021450 -0.000015867 -0.000151939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889056 RMS 0.000472620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010796824 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.06698 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893073 -1.101621 -0.286909 2 6 0 -1.642529 -1.560430 0.134656 3 6 0 -0.625032 -0.640983 0.421828 4 6 0 -0.873871 0.743392 0.304962 5 6 0 -2.131723 1.193378 -0.106328 6 6 0 -3.137513 0.270268 -0.409069 7 1 0 -3.679981 -1.816676 -0.524632 8 1 0 -1.458307 -2.628483 0.231664 9 1 0 -2.325903 2.260768 -0.205107 10 1 0 -4.112107 0.620960 -0.744645 11 8 0 1.360757 1.343462 -0.321736 12 16 0 1.854791 -0.276637 -0.476458 13 8 0 3.209135 -0.420042 0.045665 14 6 0 0.274512 1.683735 0.546231 15 1 0 0.055741 2.732506 0.260222 16 1 0 0.624759 1.662552 1.595994 17 6 0 0.748790 -1.072079 0.767811 18 1 0 1.037462 -0.779027 1.795844 19 1 0 0.897198 -2.165022 0.736940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420435 1.401125 0.000000 4 C 2.798493 2.434632 1.411407 0.000000 5 C 2.424724 2.807284 2.431860 1.397798 0.000000 6 C 1.398841 2.425299 2.798809 2.420282 1.398356 7 H 1.089514 2.156742 3.407456 3.887985 3.410647 8 H 2.158420 1.088156 2.163485 3.422934 3.895427 9 H 3.410870 3.896664 3.421427 2.161249 1.089396 10 H 2.159364 3.410345 3.887525 3.406294 2.158016 11 O 4.906599 4.202453 2.904182 2.397164 3.502334 12 S 4.822731 3.775292 2.662553 3.016068 4.265001 13 O 6.149154 4.984681 3.858906 4.253440 5.581307 14 C 4.299526 3.790652 2.495790 1.503742 2.540915 15 H 4.867791 4.618354 3.445286 2.196078 2.699680 16 H 4.853980 4.202823 2.871745 2.181172 3.273563 17 C 3.791632 2.521463 1.480856 2.478546 3.767462 18 H 4.459937 3.248459 2.161218 2.862461 4.189555 19 H 4.067584 2.679270 2.176965 3.432515 4.600469 6 7 8 9 10 6 C 0.000000 7 H 2.159390 0.000000 8 H 3.410723 2.483314 0.000000 9 H 2.159259 4.308268 4.984803 0.000000 10 H 1.088774 2.485399 4.307518 2.484069 0.000000 11 O 4.625344 5.952872 4.902012 3.800857 5.536525 12 S 5.022623 5.745236 4.124225 4.897984 6.039990 13 O 6.400255 7.052358 5.166897 6.155183 7.436993 14 C 3.814761 5.388659 4.657986 2.767605 4.694495 15 H 4.087473 5.938575 5.570760 2.472103 4.779052 16 H 4.484800 5.927299 4.961204 3.508309 5.385296 17 C 4.276715 4.673205 2.753384 4.637690 5.364907 18 H 4.836640 5.358694 3.477932 4.955439 5.910340 19 H 4.850038 4.760617 2.453264 5.555488 5.920298 11 12 13 14 15 11 O 0.000000 12 S 1.700803 0.000000 13 O 2.580975 1.458570 0.000000 14 C 1.431461 2.717762 3.645333 0.000000 15 H 1.992784 3.582488 4.464134 1.108867 0.000000 16 H 2.078750 3.093297 3.663293 1.106853 1.803572 17 C 2.719643 1.845040 2.645742 2.805093 3.900363 18 H 3.015564 2.466531 2.812145 2.865103 3.956359 19 H 3.693934 2.440352 2.977897 3.903464 4.992103 16 17 18 19 16 H 0.000000 17 C 2.859979 0.000000 18 H 2.484265 1.107277 0.000000 19 H 3.932241 1.103405 1.749838 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): 2.2982179 0.7161376 0.5885118 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 341.4957819043 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: "chk.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760674074938E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-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 -0.000581468 0.000129153 0.000683208 2 6 -0.000402872 0.000008155 -0.000198464 3 6 -0.000100087 -0.000178483 -0.000728289 4 6 -0.000043936 -0.000136983 -0.000479777 5 6 -0.000173853 -0.000007444 0.000156911 6 6 -0.000484926 0.000185002 0.000805354 7 1 -0.000054290 0.000030796 0.000110897 8 1 -0.000040694 0.000000017 -0.000031130 9 1 -0.000005340 0.000000934 0.000021248 10 1 -0.000035382 0.000022903 0.000127312 11 8 0.000079370 -0.000168039 -0.000546146 12 16 0.001787882 0.000230220 0.000114788 13 8 0.000180685 0.000638264 0.001723269 14 6 0.000001815 -0.000170884 -0.000471263 15 1 0.000001160 -0.000013664 -0.000039528 16 1 -0.000005255 -0.000015529 -0.000037582 17 6 -0.000071941 -0.000437380 -0.000979623 18 1 -0.000030900 -0.000106182 -0.000087315 19 1 -0.000019969 -0.000010856 -0.000143871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787882 RMS 0.000445519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011447296 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.33614 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901063 -1.099700 -0.278047 2 6 0 -1.647479 -1.560638 0.131931 3 6 0 -0.626076 -0.643143 0.412112 4 6 0 -0.874083 0.741557 0.298871 5 6 0 -2.134064 1.193701 -0.103810 6 6 0 -3.144121 0.272635 -0.398156 7 1 0 -3.691431 -1.813353 -0.508328 8 1 0 -1.464202 -2.629082 0.226466 9 1 0 -2.327006 2.261458 -0.201092 10 1 0 -4.120940 0.625144 -0.725209 11 8 0 1.361135 1.341664 -0.327828 12 16 0 1.863522 -0.275436 -0.476133 13 8 0 3.211641 -0.413685 0.063835 14 6 0 0.274647 1.681463 0.539792 15 1 0 0.055889 2.730310 0.253930 16 1 0 0.624437 1.660032 1.589741 17 6 0 0.747572 -1.077895 0.754414 18 1 0 1.033610 -0.795047 1.786283 19 1 0 0.894200 -2.170910 0.713911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420812 1.401271 0.000000 4 C 2.798519 2.434361 1.411285 0.000000 5 C 2.424527 2.806906 2.431913 1.397905 0.000000 6 C 1.398859 2.425247 2.799238 2.420497 1.398291 7 H 1.089501 2.156742 3.407785 3.888006 3.410484 8 H 2.158267 1.088164 2.163533 3.422674 3.895057 9 H 3.410696 3.896291 3.421387 2.161261 1.089402 10 H 2.159430 3.410329 3.887946 3.406519 2.158024 11 O 4.912135 4.205531 2.904476 2.397724 3.505494 12 S 4.839413 3.787956 2.668761 3.021488 4.275240 13 O 6.160572 4.993114 3.860314 4.252407 5.584654 14 C 4.299867 3.791060 2.496277 1.503677 2.540476 15 H 4.867807 4.618288 3.445328 2.195907 2.699081 16 H 4.851176 4.202324 2.873188 2.180712 3.270307 17 C 3.791964 2.521269 1.480909 2.479454 3.768358 18 H 4.453754 3.242105 2.160088 2.865805 4.190671 19 H 4.066386 2.677922 2.176326 3.432426 4.599963 6 7 8 9 10 6 C 0.000000 7 H 2.159406 0.000000 8 H 3.410608 2.483120 0.000000 9 H 2.159150 4.308148 4.984438 0.000000 10 H 1.088761 2.485514 4.307427 2.484033 0.000000 11 O 4.630885 5.959458 4.904753 3.803218 5.542964 12 S 5.038150 5.764003 4.136067 4.906323 6.056968 13 O 6.409383 7.066743 5.176673 6.156557 7.447718 14 C 3.814776 5.389069 4.658601 2.766568 4.694381 15 H 4.087230 5.938714 5.570864 2.470841 4.778738 16 H 4.480919 5.923936 4.961596 3.504257 5.380390 17 C 4.277573 4.673346 2.752609 4.638675 5.365821 18 H 4.833752 5.350532 3.469262 4.958389 5.907107 19 H 4.849293 4.759173 2.451446 5.555114 5.919511 11 12 13 14 15 11 O 0.000000 12 S 1.699824 0.000000 13 O 2.580509 1.458802 0.000000 14 C 1.431323 2.717735 3.638972 0.000000 15 H 1.992598 3.582602 4.458656 1.108897 0.000000 16 H 2.078739 3.090179 3.649975 1.106891 1.803645 17 C 2.720657 1.844866 2.643806 2.807806 3.902735 18 H 3.023620 2.465214 2.802872 2.874521 3.966383 19 H 3.693430 2.438978 2.980096 3.905757 4.993627 16 17 18 19 16 H 0.000000 17 C 2.865166 0.000000 18 H 2.496691 1.107508 0.000000 19 H 3.939031 1.103550 1.749976 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): 2.3069101 0.7139780 0.5866341 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 341.4276370462 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: "chk.chk" B after Tr= -0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762958164785E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-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 -0.000507640 0.000124263 0.000602661 2 6 -0.000356260 0.000012421 -0.000209369 3 6 -0.000087736 -0.000156184 -0.000666826 4 6 -0.000045363 -0.000119374 -0.000409716 5 6 -0.000162332 0.000001300 0.000200888 6 6 -0.000435359 0.000175883 0.000762183 7 1 -0.000047303 0.000027616 0.000096367 8 1 -0.000035938 0.000000740 -0.000033345 9 1 -0.000005737 0.000001456 0.000027375 10 1 -0.000030420 0.000020980 0.000119686 11 8 0.000012981 -0.000189119 -0.000617706 12 16 0.001682165 0.000200999 0.000121965 13 8 0.000109261 0.000596533 0.001665818 14 6 0.000013655 -0.000158167 -0.000448197 15 1 0.000001792 -0.000012409 -0.000036584 16 1 0.000001266 -0.000014642 -0.000037110 17 6 -0.000060404 -0.000405265 -0.000918034 18 1 -0.000027896 -0.000100112 -0.000084602 19 1 -0.000018733 -0.000006916 -0.000135453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682165 RMS 0.000420718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012126924 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.60532 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908518 -1.097743 -0.269766 2 6 0 -1.652087 -1.560773 0.128872 3 6 0 -0.627046 -0.645176 0.402650 4 6 0 -0.874312 0.739849 0.293365 5 6 0 -2.136413 1.194126 -0.100562 6 6 0 -3.150411 0.275056 -0.387172 7 1 0 -3.702041 -1.810025 -0.493282 8 1 0 -1.469638 -2.629613 0.220582 9 1 0 -2.328283 2.262259 -0.195871 10 1 0 -4.129361 0.629352 -0.705770 11 8 0 1.360869 1.339550 -0.334981 12 16 0 1.872178 -0.274347 -0.475762 13 8 0 3.213623 -0.407297 0.082486 14 6 0 0.274974 1.679229 0.533279 15 1 0 0.056185 2.728168 0.247696 16 1 0 0.625142 1.657519 1.583120 17 6 0 0.746427 -1.083624 0.741104 18 1 0 1.029990 -0.811057 1.776664 19 1 0 0.891240 -2.176622 0.690904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421172 1.401422 0.000000 4 C 2.798545 2.434102 1.411162 0.000000 5 C 2.424343 2.806543 2.431963 1.398015 0.000000 6 C 1.398883 2.425190 2.799646 2.420700 1.398222 7 H 1.089488 2.156736 3.408102 3.888023 3.410328 8 H 2.158111 1.088171 2.163585 3.422423 3.894701 9 H 3.410535 3.895930 3.421347 2.161276 1.089406 10 H 2.159494 3.410302 3.888345 3.406732 2.158028 11 O 4.916535 4.207724 2.904314 2.398019 3.508146 12 S 4.855458 3.800122 2.674928 3.027104 4.285557 13 O 6.171013 5.000779 3.861324 4.251073 5.587571 14 C 4.300125 3.791402 2.496711 1.503613 2.540053 15 H 4.867733 4.618152 3.445325 2.195751 2.698529 16 H 4.848856 4.202144 2.874698 2.180355 3.267370 17 C 3.792187 2.520986 1.480951 2.480387 3.769259 18 H 4.447687 3.235867 2.158982 2.869121 4.191760 19 H 4.065099 2.676502 2.175685 3.432348 4.599461 6 7 8 9 10 6 C 0.000000 7 H 2.159425 0.000000 8 H 3.410493 2.482932 0.000000 9 H 2.159043 4.308034 4.984086 0.000000 10 H 1.088748 2.485621 4.307332 2.484002 0.000000 11 O 4.635464 5.964725 4.906595 3.805337 5.548378 12 S 5.053325 5.781915 4.147277 4.914935 6.073553 13 O 6.417719 7.079941 5.185623 6.157657 7.457573 14 C 3.814734 5.389376 4.659138 2.765598 4.694215 15 H 4.086940 5.938729 5.570878 2.469719 4.778381 16 H 4.477505 5.921133 4.962268 3.500462 5.376006 17 C 4.278360 4.673354 2.751721 4.639687 5.366660 18 H 4.830899 5.342538 3.460734 4.961267 5.903911 19 H 4.848496 4.757617 2.449520 5.554760 5.918667 11 12 13 14 15 11 O 0.000000 12 S 1.698799 0.000000 13 O 2.580397 1.459037 0.000000 14 C 1.431233 2.717661 3.632143 0.000000 15 H 1.992479 3.582781 4.452847 1.108918 0.000000 16 H 2.078825 3.086454 3.635327 1.106912 1.803707 17 C 2.721630 1.844725 2.641638 2.810483 3.905079 18 H 3.032101 2.463892 2.793119 2.884022 3.976450 19 H 3.692757 2.437622 2.982305 3.907968 4.995069 16 17 18 19 16 H 0.000000 17 C 2.870116 0.000000 18 H 2.509030 1.107739 0.000000 19 H 3.945566 1.103692 1.750113 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): 2.3152636 0.7119507 0.5848850 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 341.3666337798 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: "chk.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765109517801E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-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 -0.000443734 0.000120474 0.000530473 2 6 -0.000315929 0.000015623 -0.000219667 3 6 -0.000076438 -0.000137422 -0.000611706 4 6 -0.000044372 -0.000104833 -0.000349765 5 6 -0.000149098 0.000008681 0.000236511 6 6 -0.000390807 0.000167796 0.000722736 7 1 -0.000041439 0.000024870 0.000083496 8 1 -0.000031937 0.000001451 -0.000035380 9 1 -0.000005631 0.000001731 0.000032391 10 1 -0.000025922 0.000019267 0.000112927 11 8 -0.000038232 -0.000208968 -0.000670104 12 16 0.001577241 0.000166797 0.000132053 13 8 0.000045917 0.000572610 0.001601409 14 6 0.000025220 -0.000147288 -0.000427958 15 1 0.000002504 -0.000011453 -0.000034254 16 1 0.000006568 -0.000013663 -0.000036922 17 6 -0.000050817 -0.000377559 -0.000857661 18 1 -0.000025433 -0.000094312 -0.000081497 19 1 -0.000017660 -0.000003803 -0.000127083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601409 RMS 0.000397947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012819710 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.87451 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915469 -1.095748 -0.262060 2 6 0 -1.656376 -1.560842 0.125480 3 6 0 -0.627939 -0.647101 0.393441 4 6 0 -0.874531 0.738248 0.288401 5 6 0 -2.138732 1.194646 -0.096639 6 6 0 -3.156384 0.277533 -0.376130 7 1 0 -3.711873 -1.806685 -0.479466 8 1 0 -1.474658 -2.630081 0.214016 9 1 0 -2.329663 2.263163 -0.189528 10 1 0 -4.137375 0.633594 -0.686327 11 8 0 1.360051 1.337111 -0.343075 12 16 0 1.880713 -0.273405 -0.475326 13 8 0 3.215084 -0.400754 0.101491 14 6 0 0.275500 1.677028 0.526690 15 1 0 0.056643 2.726064 0.241470 16 1 0 0.626790 1.655049 1.576160 17 6 0 0.745345 -1.089282 0.727946 18 1 0 1.026564 -0.827021 1.767045 19 1 0 0.888306 -2.182173 0.668033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421520 1.401574 0.000000 4 C 2.798567 2.433853 1.411039 0.000000 5 C 2.424167 2.806193 2.432016 1.398127 0.000000 6 C 1.398910 2.425130 2.800039 2.420891 1.398151 7 H 1.089475 2.156725 3.408409 3.888034 3.410178 8 H 2.157954 1.088178 2.163639 3.422181 3.894359 9 H 3.410383 3.895583 3.421309 2.161295 1.089410 10 H 2.159555 3.410269 3.888730 3.406934 2.158028 11 O 4.919902 4.209098 2.903732 2.398073 3.510343 12 S 4.870841 3.811753 2.680996 3.032835 4.295872 13 O 6.180523 5.007745 3.861962 4.249378 5.589982 14 C 4.300314 3.791691 2.497105 1.503550 2.539636 15 H 4.867570 4.617949 3.445285 2.195609 2.698005 16 H 4.847013 4.202294 2.876293 2.180094 3.264711 17 C 3.792323 2.520634 1.480988 2.481342 3.770167 18 H 4.441747 3.229768 2.157902 2.872389 4.192798 19 H 4.063754 2.675037 2.175051 3.432284 4.598977 6 7 8 9 10 6 C 0.000000 7 H 2.159447 0.000000 8 H 3.410380 2.482746 0.000000 9 H 2.158939 4.307927 4.983746 0.000000 10 H 1.088736 2.485720 4.307233 2.483974 0.000000 11 O 4.639179 5.968791 4.907600 3.807248 5.552878 12 S 5.068108 5.798964 4.157839 4.923731 6.089709 13 O 6.425247 7.092030 5.193866 6.158358 7.466538 14 C 3.814643 5.389597 4.659614 2.764670 4.694000 15 H 4.086597 5.938625 5.570810 2.468703 4.777973 16 H 4.474527 5.918885 4.963250 3.496866 5.372103 17 C 4.279094 4.673254 2.750745 4.640724 5.367441 18 H 4.828074 5.334730 3.452396 4.964039 5.900738 19 H 4.847674 4.755985 2.447519 5.554436 5.917796 11 12 13 14 15 11 O 0.000000 12 S 1.697746 0.000000 13 O 2.580496 1.459274 0.000000 14 C 1.431183 2.717524 3.624793 0.000000 15 H 1.992424 3.582993 4.446609 1.108929 0.000000 16 H 2.078994 3.082183 3.619425 1.106921 1.803756 17 C 2.722560 1.844608 2.639343 2.813135 3.907407 18 H 3.040936 2.462578 2.783055 2.893586 3.986545 19 H 3.691916 2.436296 2.984681 3.910108 4.996440 16 17 18 19 16 H 0.000000 17 C 2.874869 0.000000 18 H 2.521295 1.107968 0.000000 19 H 3.951880 1.103829 1.750252 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): 2.3232847 0.7100545 0.5832646 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 341.3127357967 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: "chk.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000119 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767141118919E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388614 0.000117350 0.000466537 2 6 -0.000281189 0.000018038 -0.000228082 3 6 -0.000066279 -0.000121588 -0.000562286 4 6 -0.000041816 -0.000092757 -0.000298664 5 6 -0.000135056 0.000014613 0.000264362 6 6 -0.000350778 0.000160164 0.000686028 7 1 -0.000036494 0.000022526 0.000072223 8 1 -0.000028593 0.000002166 -0.000037040 9 1 -0.000005181 0.000001777 0.000036352 10 1 -0.000021857 0.000017696 0.000106783 11 8 -0.000077092 -0.000226555 -0.000705641 12 16 0.001475688 0.000132454 0.000143078 13 8 -0.000009696 0.000558814 0.001532585 14 6 0.000035800 -0.000137867 -0.000409737 15 1 0.000003214 -0.000010721 -0.000032382 16 1 0.000010769 -0.000012643 -0.000036896 17 6 -0.000042751 -0.000353315 -0.000799971 18 1 -0.000023384 -0.000088848 -0.000078233 19 1 -0.000016692 -0.000001306 -0.000119017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532585 RMS 0.000376919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013520516 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.14371 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.921954 -1.093714 -0.254905 2 6 0 -1.660373 -1.560851 0.121769 3 6 0 -0.628757 -0.648934 0.384479 4 6 0 -0.874720 0.736737 0.283932 5 6 0 -2.140989 1.195249 -0.092102 6 6 0 -3.162044 0.280062 -0.365046 7 1 0 -3.720996 -1.803330 -0.466817 8 1 0 -1.479311 -2.630492 0.206806 9 1 0 -2.331089 2.264160 -0.182165 10 1 0 -4.144990 0.637871 -0.666889 11 8 0 1.358763 1.334353 -0.351986 12 16 0 1.889095 -0.272626 -0.474816 13 8 0 3.216033 -0.393977 0.120740 14 6 0 0.276221 1.674857 0.520024 15 1 0 0.057265 2.723985 0.235206 16 1 0 0.629287 1.652652 1.568889 17 6 0 0.744319 -1.094882 0.714974 18 1 0 1.023299 -0.842920 1.757463 19 1 0 0.885393 -2.187577 0.645364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421857 1.401727 0.000000 4 C 2.798582 2.433610 1.410919 0.000000 5 C 2.423998 2.805855 2.432075 1.398239 0.000000 6 C 1.398940 2.425070 2.800422 2.421069 1.398077 7 H 1.089463 2.156710 3.408706 3.888040 3.410031 8 H 2.157796 1.088185 2.163696 3.421945 3.894029 9 H 3.410239 3.895247 3.421277 2.161314 1.089412 10 H 2.159615 3.410232 3.889105 3.407125 2.158025 11 O 4.922345 4.209731 2.902766 2.397913 3.512144 12 S 4.885564 3.822847 2.686927 3.038616 4.306124 13 O 6.189153 5.014073 3.862250 4.247282 5.591835 14 C 4.300445 3.791940 2.497471 1.503487 2.539217 15 H 4.867318 4.617680 3.445213 2.195479 2.697496 16 H 4.845623 4.202773 2.877986 2.179920 3.262291 17 C 3.792390 2.520230 1.481025 2.482320 3.771084 18 H 4.435937 3.223819 2.156850 2.875602 4.193774 19 H 4.062377 2.673548 2.174427 3.432236 4.598517 6 7 8 9 10 6 C 0.000000 7 H 2.159469 0.000000 8 H 3.410268 2.482562 0.000000 9 H 2.158837 4.307824 4.983417 0.000000 10 H 1.088724 2.485812 4.307132 2.483950 0.000000 11 O 4.642133 5.971783 4.907842 3.808989 5.556578 12 S 5.082472 5.815173 4.167769 4.932635 6.105414 13 O 6.431965 7.103088 5.201506 6.158572 7.474606 14 C 3.814508 5.389748 4.660046 2.763768 4.693742 15 H 4.086198 5.938407 5.570664 2.467767 4.777510 16 H 4.471946 5.917168 4.964552 3.493417 5.368632 17 C 4.279788 4.673068 2.749702 4.641784 5.368177 18 H 4.825269 5.327114 3.444271 4.966692 5.897579 19 H 4.846846 4.754304 2.445471 5.554145 5.916918 11 12 13 14 15 11 O 0.000000 12 S 1.696679 0.000000 13 O 2.580706 1.459513 0.000000 14 C 1.431169 2.717308 3.616904 0.000000 15 H 1.992428 3.583213 4.439888 1.108933 0.000000 16 H 2.079234 3.077425 3.602371 1.106918 1.803794 17 C 2.723441 1.844510 2.636996 2.815773 3.909727 18 H 3.050055 2.461282 2.772813 2.903202 3.996661 19 H 3.690905 2.435007 2.987325 3.912186 4.997746 16 17 18 19 16 H 0.000000 17 C 2.879470 0.000000 18 H 2.533513 1.108196 0.000000 19 H 3.958011 1.103961 1.750395 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): 2.3309793 0.7082851 0.5817697 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 341.2656932320 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: "chk.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769063470938E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-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 -0.000341155 0.000114518 0.000410555 2 6 -0.000251343 0.000019851 -0.000233951 3 6 -0.000057251 -0.000108189 -0.000517930 4 6 -0.000038262 -0.000082691 -0.000255432 5 6 -0.000120810 0.000019073 0.000285024 6 6 -0.000314775 0.000152640 0.000651426 7 1 -0.000032289 0.000020538 0.000062461 8 1 -0.000025797 0.000002881 -0.000038228 9 1 -0.000004498 0.000001624 0.000039319 10 1 -0.000018187 0.000016222 0.000101099 11 8 -0.000105570 -0.000241145 -0.000726288 12 16 0.001379042 0.000100801 0.000153987 13 8 -0.000058627 0.000550001 0.001460990 14 6 0.000044995 -0.000129528 -0.000393005 15 1 0.000003864 -0.000010149 -0.000030867 16 1 0.000013977 -0.000011606 -0.000036929 17 6 -0.000035858 -0.000331844 -0.000745836 18 1 -0.000021660 -0.000083751 -0.000074986 19 1 -0.000015796 0.000000754 -0.000111407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460990 RMS 0.000357336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014243126 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.41291 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928012 -1.091645 -0.248260 2 6 0 -1.664105 -1.560806 0.117768 3 6 0 -0.629502 -0.650690 0.375751 4 6 0 -0.874864 0.735301 0.279905 5 6 0 -2.143159 1.195924 -0.087021 6 6 0 -3.167401 0.282636 -0.353933 7 1 0 -3.729481 -1.799960 -0.455246 8 1 0 -1.483646 -2.630850 0.199010 9 1 0 -2.332513 2.265233 -0.173891 10 1 0 -4.152218 0.642178 -0.647464 11 8 0 1.357090 1.331291 -0.361588 12 16 0 1.897308 -0.272008 -0.474226 13 8 0 3.216480 -0.386927 0.140147 14 6 0 0.277126 1.672714 0.513280 15 1 0 0.058047 2.721923 0.228867 16 1 0 0.632529 1.650356 1.561339 17 6 0 0.743345 -1.100437 0.702203 18 1 0 1.020167 -0.858754 1.747935 19 1 0 0.882498 -2.192846 0.622921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422185 1.401881 0.000000 4 C 2.798591 2.433372 1.410802 0.000000 5 C 2.423833 2.805529 2.432139 1.398350 0.000000 6 C 1.398972 2.425011 2.800798 2.421236 1.398002 7 H 1.089452 2.156691 3.408995 3.888038 3.409887 8 H 2.157636 1.088191 2.163755 3.421716 3.893709 9 H 3.410100 3.894921 3.421252 2.161334 1.089414 10 H 2.159672 3.410194 3.889474 3.407306 2.158019 11 O 4.923979 4.209707 2.901459 2.397568 3.513610 12 S 4.899651 3.833421 2.692699 3.044392 4.316263 13 O 6.196956 5.019821 3.862208 4.244764 5.593098 14 C 4.300527 3.792158 2.497818 1.503425 2.538793 15 H 4.866981 4.617350 3.445115 2.195357 2.696992 16 H 4.844654 4.203568 2.879783 2.179823 3.260068 17 C 3.792403 2.519786 1.481064 2.483319 3.772009 18 H 4.430254 3.218018 2.155826 2.878761 4.194687 19 H 4.060983 2.672048 2.173817 3.432204 4.598084 6 7 8 9 10 6 C 0.000000 7 H 2.159492 0.000000 8 H 3.410158 2.482378 0.000000 9 H 2.158737 4.307723 4.983098 0.000000 10 H 1.088712 2.485898 4.307030 2.483930 0.000000 11 O 4.644433 5.973836 4.907405 3.810597 5.559593 12 S 5.096408 5.830588 4.177108 4.941577 6.120662 13 O 6.437885 7.113194 5.208631 6.158238 7.481784 14 C 3.814334 5.389843 4.660445 2.762878 4.693444 15 H 4.085743 5.938081 5.570448 2.466892 4.776989 16 H 4.469719 5.915946 4.966172 3.490067 5.365541 17 C 4.280450 4.672814 2.748611 4.642863 5.368877 18 H 4.822484 5.319684 3.436361 4.969223 5.894429 19 H 4.846023 4.752594 2.443396 5.553888 5.916046 11 12 13 14 15 11 O 0.000000 12 S 1.695610 0.000000 13 O 2.580958 1.459752 0.000000 14 C 1.431183 2.717003 3.608483 0.000000 15 H 1.992487 3.583412 4.432664 1.108930 0.000000 16 H 2.079529 3.072243 3.584287 1.106905 1.803821 17 C 2.724268 1.844426 2.634653 2.818407 3.912047 18 H 3.059396 2.460009 2.762497 2.912870 4.006805 19 H 3.689721 2.433760 2.990299 3.914212 4.998995 16 17 18 19 16 H 0.000000 17 C 2.883966 0.000000 18 H 2.545724 1.108421 0.000000 19 H 3.964003 1.104086 1.750546 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): 2.3383533 0.7066363 0.5803948 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 341.2251185699 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: "chk.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770884786116E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-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 -0.000300264 0.000111655 0.000362047 2 6 -0.000225762 0.000021201 -0.000237013 3 6 -0.000049294 -0.000096779 -0.000478064 4 6 -0.000034119 -0.000074317 -0.000219185 5 6 -0.000106782 0.000022107 0.000299049 6 6 -0.000282326 0.000145074 0.000618510 7 1 -0.000028680 0.000018858 0.000054103 8 1 -0.000023457 0.000003574 -0.000038914 9 1 -0.000003671 0.000001303 0.000041379 10 1 -0.000014878 0.000014818 0.000095774 11 8 -0.000125189 -0.000252237 -0.000733836 12 16 0.001287564 0.000073256 0.000164022 13 8 -0.000101426 0.000542781 0.001387867 14 6 0.000052592 -0.000121952 -0.000377386 15 1 0.000004421 -0.000009682 -0.000029634 16 1 0.000016297 -0.000010557 -0.000036918 17 6 -0.000029881 -0.000312606 -0.000695601 18 1 -0.000020190 -0.000079023 -0.000071883 19 1 -0.000014955 0.000002525 -0.000104317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387867 RMS 0.000338876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014995101 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.68213 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933687 -1.089545 -0.242075 2 6 0 -1.667605 -1.560713 0.113511 3 6 0 -0.630175 -0.652383 0.367237 4 6 0 -0.874949 0.733926 0.276262 5 6 0 -2.145225 1.196655 -0.081464 6 6 0 -3.172469 0.285246 -0.342802 7 1 0 -3.737402 -1.796575 -0.444641 8 1 0 -1.487712 -2.631159 0.190695 9 1 0 -2.333894 2.266366 -0.164821 10 1 0 -4.159074 0.646506 -0.628057 11 8 0 1.355109 1.327949 -0.371757 12 16 0 1.905343 -0.271542 -0.473555 13 8 0 3.216436 -0.379590 0.159640 14 6 0 0.278201 1.670598 0.506456 15 1 0 0.058978 2.719868 0.222413 16 1 0 0.636405 1.648184 1.553540 17 6 0 0.742419 -1.105960 0.689626 18 1 0 1.017148 -0.874534 1.738463 19 1 0 0.879619 -2.197994 0.600696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422507 1.402034 0.000000 4 C 2.798593 2.433138 1.410689 0.000000 5 C 2.423670 2.805211 2.432210 1.398459 0.000000 6 C 1.399004 2.424953 2.801171 2.421394 1.397925 7 H 1.089441 2.156670 3.409278 3.888030 3.409743 8 H 2.157477 1.088198 2.163815 3.421491 3.893399 9 H 3.409965 3.894604 3.421233 2.161353 1.089416 10 H 2.159729 3.410154 3.889839 3.407479 2.158012 11 O 4.924923 4.209115 2.899859 2.397071 3.514804 12 S 4.913138 3.843510 2.698300 3.050117 4.326250 13 O 6.203984 5.025040 3.861856 4.241809 5.593754 14 C 4.300571 3.792353 2.498153 1.503362 2.538359 15 H 4.866562 4.616960 3.444994 2.195242 2.696485 16 H 4.844063 4.204659 2.881691 2.179792 3.258002 17 C 3.792373 2.519310 1.481108 2.484337 3.772943 18 H 4.424687 3.212352 2.154828 2.881875 4.195540 19 H 4.059584 2.670548 2.173222 3.432188 4.597680 6 7 8 9 10 6 C 0.000000 7 H 2.159514 0.000000 8 H 3.410050 2.482194 0.000000 9 H 2.158639 4.307624 4.982787 0.000000 10 H 1.088701 2.485979 4.306926 2.483912 0.000000 11 O 4.646184 5.975085 4.906376 3.812111 5.562038 12 S 5.109920 5.845266 4.185911 4.950497 6.135457 13 O 6.443023 7.122420 5.215317 6.157314 7.488089 14 C 3.814126 5.389893 4.660823 2.761990 4.693111 15 H 4.085230 5.937653 5.570166 2.466060 4.776410 16 H 4.467799 5.915173 4.968098 3.486773 5.362773 17 C 4.281087 4.672505 2.747480 4.643960 5.369549 18 H 4.819713 5.312424 3.428650 4.971642 5.891286 19 H 4.845212 4.750868 2.441309 5.553664 5.915187 11 12 13 14 15 11 O 0.000000 12 S 1.694547 0.000000 13 O 2.581203 1.459991 0.000000 14 C 1.431223 2.716602 3.599553 0.000000 15 H 1.992594 3.583569 4.424943 1.108921 0.000000 16 H 2.079868 3.066702 3.565303 1.106886 1.803837 17 C 2.725039 1.844353 2.632349 2.821051 3.914376 18 H 3.068905 2.458763 2.752184 2.922599 4.016992 19 H 3.688363 2.432559 2.993632 3.916196 5.000191 16 17 18 19 16 H 0.000000 17 C 2.888407 0.000000 18 H 2.557981 1.108644 0.000000 19 H 3.969905 1.104205 1.750706 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): 2.3454134 0.7051007 0.5791328 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 341.1905288342 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: "chk.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772611207724E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-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 -0.000265003 0.000108619 0.000320406 2 6 -0.000203785 0.000022183 -0.000237236 3 6 -0.000042331 -0.000087074 -0.000442165 4 6 -0.000029733 -0.000067272 -0.000189129 5 6 -0.000093179 0.000023823 0.000307091 6 6 -0.000253053 0.000137320 0.000586933 7 1 -0.000025550 0.000017429 0.000047023 8 1 -0.000021495 0.000004233 -0.000039098 9 1 -0.000002761 0.000000856 0.000042601 10 1 -0.000011876 0.000013463 0.000090733 11 8 -0.000137192 -0.000259627 -0.000729995 12 16 0.001201332 0.000050364 0.000172912 13 8 -0.000138806 0.000535028 0.001313881 14 6 0.000058482 -0.000114886 -0.000362549 15 1 0.000004859 -0.000009281 -0.000028619 16 1 0.000017831 -0.000009499 -0.000036784 17 6 -0.000024652 -0.000295161 -0.000649242 18 1 -0.000018933 -0.000074650 -0.000069010 19 1 -0.000014155 0.000004131 -0.000097753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313881 RMS 0.000321252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015803748 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.95135 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939022 -1.087419 -0.236291 2 6 0 -1.670903 -1.560577 0.109034 3 6 0 -0.630783 -0.654024 0.358913 4 6 0 -0.874967 0.732598 0.272944 5 6 0 -2.147172 1.197427 -0.075503 6 6 0 -3.177262 0.287881 -0.331657 7 1 0 -3.744831 -1.793177 -0.434879 8 1 0 -1.491555 -2.631422 0.181936 9 1 0 -2.335200 2.267541 -0.155070 10 1 0 -4.165577 0.650845 -0.608669 11 8 0 1.352896 1.324354 -0.382375 12 16 0 1.913200 -0.271209 -0.472803 13 8 0 3.215913 -0.371970 0.179167 14 6 0 0.279427 1.668512 0.499549 15 1 0 0.060043 2.717816 0.215811 16 1 0 0.640805 1.646158 1.545516 17 6 0 0.741535 -1.111463 0.677226 18 1 0 1.014219 -0.890286 1.729037 19 1 0 0.876756 -2.203030 0.578656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422822 1.402187 0.000000 4 C 2.798589 2.432906 1.410580 0.000000 5 C 2.423509 2.804902 2.432288 1.398566 0.000000 6 C 1.399036 2.424897 2.801541 2.421545 1.397846 7 H 1.089431 2.156646 3.409556 3.888016 3.409600 8 H 2.157317 1.088204 2.163875 3.421270 3.893095 9 H 3.409832 3.894295 3.421222 2.161372 1.089417 10 H 2.159783 3.410115 3.890202 3.407644 2.158003 11 O 4.925297 4.208048 2.898011 2.396454 3.515787 12 S 4.926073 3.853154 2.703728 3.055756 4.336054 13 O 6.210289 5.029778 3.861208 4.238415 5.593795 14 C 4.300585 3.792532 2.498486 1.503300 2.537911 15 H 4.866066 4.616516 3.444854 2.195131 2.695969 16 H 4.843804 4.206022 2.883712 2.179816 3.256053 17 C 3.792306 2.518809 1.481158 2.485374 3.773884 18 H 4.419218 3.206802 2.153855 2.884958 4.196344 19 H 4.058187 2.669055 2.172643 3.432186 4.597300 6 7 8 9 10 6 C 0.000000 7 H 2.159535 0.000000 8 H 3.409943 2.482009 0.000000 9 H 2.158543 4.307526 4.982484 0.000000 10 H 1.088689 2.486056 4.306823 2.483896 0.000000 11 O 4.647492 5.975665 4.904845 3.813571 5.564025 12 S 5.123018 5.859278 4.194240 4.959346 6.149811 13 O 6.447405 7.130837 5.221627 6.155776 7.493546 14 C 3.813889 5.389907 4.661189 2.761093 4.692745 15 H 4.084661 5.937131 5.569825 2.465257 4.775773 16 H 4.466132 5.914795 4.970312 3.483492 5.360268 17 C 4.281703 4.672150 2.746320 4.645071 5.370196 18 H 4.816955 5.305309 3.421108 4.973966 5.888144 19 H 4.844416 4.749137 2.439222 5.553469 5.914344 11 12 13 14 15 11 O 0.000000 12 S 1.693499 0.000000 13 O 2.581409 1.460232 0.000000 14 C 1.431283 2.716100 3.590147 0.000000 15 H 1.992745 3.583664 4.416744 1.108908 0.000000 16 H 2.080239 3.060866 3.545550 1.106860 1.803844 17 C 2.725752 1.844287 2.630107 2.823716 3.916723 18 H 3.078537 2.457544 2.741934 2.932406 4.027246 19 H 3.686831 2.431402 2.997337 3.918149 5.001340 16 17 18 19 16 H 0.000000 17 C 2.892845 0.000000 18 H 2.570344 1.108865 0.000000 19 H 3.975769 1.104318 1.750876 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): 2.3521669 0.7036702 0.5779757 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 341.1613869903 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: "chk.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774247101969E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-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 -0.000234476 0.000105251 0.000284947 2 6 -0.000184896 0.000022865 -0.000234768 3 6 -0.000036255 -0.000078750 -0.000409709 4 6 -0.000025353 -0.000061312 -0.000164488 5 6 -0.000080188 0.000024359 0.000309777 6 6 -0.000226579 0.000129389 0.000556413 7 1 -0.000022806 0.000016199 0.000041080 8 1 -0.000019841 0.000004842 -0.000038807 9 1 -0.000001814 0.000000320 0.000043071 10 1 -0.000009138 0.000012142 0.000085920 11 8 -0.000142709 -0.000263296 -0.000716416 12 16 0.001120095 0.000032112 0.000180570 13 8 -0.000171274 0.000525444 0.001239442 14 6 0.000062660 -0.000108145 -0.000348202 15 1 0.000005168 -0.000008917 -0.000027762 16 1 0.000018683 -0.000008438 -0.000036463 17 6 -0.000020031 -0.000279130 -0.000606506 18 1 -0.000017854 -0.000070600 -0.000066419 19 1 -0.000013391 0.000005667 -0.000091681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239442 RMS 0.000304218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016695072 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.22058 # OF POINTS ALONG THE PATH = 83 # 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 -2.944058 -1.085272 -0.230846 2 6 0 -1.674027 -1.560405 0.104374 3 6 0 -0.631327 -0.655623 0.350752 4 6 0 -0.874911 0.731304 0.269890 5 6 0 -2.148993 1.198226 -0.069202 6 6 0 -3.181800 0.290530 -0.320501 7 1 0 -3.751836 -1.789768 -0.425833 8 1 0 -1.495218 -2.631640 0.172807 9 1 0 -2.336407 2.268740 -0.144748 10 1 0 -4.171750 0.655184 -0.589292 11 8 0 1.350520 1.320537 -0.393336 12 16 0 1.920884 -0.270991 -0.471972 13 8 0 3.214922 -0.364080 0.198687 14 6 0 0.280786 1.666456 0.492554 15 1 0 0.061224 2.715762 0.209027 16 1 0 0.645624 1.644298 1.537293 17 6 0 0.740689 -1.116959 0.664973 18 1 0 1.011364 -0.906042 1.719637 19 1 0 0.873907 -2.207965 0.556750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423134 1.402339 0.000000 4 C 2.798581 2.432676 1.410475 0.000000 5 C 2.423349 2.804597 2.432371 1.398672 0.000000 6 C 1.399068 2.424842 2.801910 2.421690 1.397768 7 H 1.089422 2.156622 3.409830 3.887998 3.409457 8 H 2.157157 1.088210 2.163935 3.421052 3.892797 9 H 3.409699 3.893990 3.421216 2.161390 1.089418 10 H 2.159837 3.410077 3.890564 3.407804 2.157993 11 O 4.925213 4.206593 2.895962 2.395748 3.516620 12 S 4.938507 3.862401 2.708984 3.061278 4.345654 13 O 6.215919 5.034075 3.860279 4.234580 5.593223 14 C 4.300573 3.792704 2.498822 1.503238 2.537446 15 H 4.865498 4.616021 3.444699 2.195023 2.695438 16 H 4.843830 4.207631 2.885849 2.179884 3.254180 17 C 3.792210 2.518287 1.481214 2.486429 3.774832 18 H 4.413827 3.201342 2.152903 2.888027 4.197111 19 H 4.056797 2.667573 2.172080 3.432194 4.596942 6 7 8 9 10 6 C 0.000000 7 H 2.159555 0.000000 8 H 3.409838 2.481823 0.000000 9 H 2.158447 4.307428 4.982185 0.000000 10 H 1.088678 2.486129 4.306719 2.483881 0.000000 11 O 4.648456 5.975708 4.902902 3.815013 5.565659 12 S 5.135721 5.872696 4.202161 4.968081 6.163744 13 O 6.451056 7.138510 5.227611 6.153612 7.498182 14 C 3.813625 5.389894 4.661551 2.760181 4.692348 15 H 4.084037 5.936520 5.569428 2.464472 4.775077 16 H 4.464668 5.914755 4.972793 3.480186 5.357966 17 C 4.282302 4.671757 2.745135 4.646195 5.370822 18 H 4.814205 5.298310 3.413697 4.976218 5.885001 19 H 4.843636 4.747405 2.437143 5.553297 5.913517 11 12 13 14 15 11 O 0.000000 12 S 1.692471 0.000000 13 O 2.581553 1.460474 0.000000 14 C 1.431360 2.715498 3.580305 0.000000 15 H 1.992932 3.583683 4.408100 1.108891 0.000000 16 H 2.080632 3.054793 3.525158 1.106832 1.803843 17 C 2.726408 1.844225 2.627942 2.826418 3.919096 18 H 3.088257 2.456352 2.731791 2.942315 4.037595 19 H 3.685126 2.430288 3.001412 3.920083 5.002445 16 17 18 19 16 H 0.000000 17 C 2.897330 0.000000 18 H 2.582876 1.109084 0.000000 19 H 3.981647 1.104425 1.751058 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): 2.3586212 0.7023366 0.5769149 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 341.1371332183 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: "chk.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775795394484E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-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 -0.000207912 0.000101495 0.000254923 2 6 -0.000168595 0.000023295 -0.000229828 3 6 -0.000030974 -0.000071560 -0.000380189 4 6 -0.000021183 -0.000056200 -0.000144503 5 6 -0.000067896 0.000023882 0.000307751 6 6 -0.000202585 0.000121273 0.000526700 7 1 -0.000020374 0.000015116 0.000036133 8 1 -0.000018438 0.000005390 -0.000038085 9 1 -0.000000865 -0.000000270 0.000042874 10 1 -0.000006623 0.000010847 0.000081286 11 8 -0.000142790 -0.000263382 -0.000694677 12 16 0.001043463 0.000018188 0.000187005 13 8 -0.000199233 0.000513281 0.001164804 14 6 0.000065189 -0.000101600 -0.000334079 15 1 0.000005346 -0.000008570 -0.000027010 16 1 0.000018955 -0.000007381 -0.000035913 17 6 -0.000015902 -0.000264183 -0.000567015 18 1 -0.000016927 -0.000066829 -0.000064134 19 1 -0.000012655 0.000007207 -0.000086042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164804 RMS 0.000287578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017695896 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.48982 # OF POINTS ALONG THE PATH = 84 # 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 -2.948835 -1.083109 -0.225679 2 6 0 -1.677006 -1.560200 0.099567 3 6 0 -0.631814 -0.657192 0.342724 4 6 0 -0.874776 0.730035 0.267043 5 6 0 -2.150679 1.199039 -0.062626 6 6 0 -3.186100 0.293184 -0.309332 7 1 0 -3.758480 -1.786350 -0.417373 8 1 0 -1.498740 -2.631818 0.163378 9 1 0 -2.337494 2.269948 -0.133958 10 1 0 -4.177612 0.659513 -0.569916 11 8 0 1.348045 1.316530 -0.404542 12 16 0 1.928402 -0.270865 -0.471062 13 8 0 3.213475 -0.355944 0.218173 14 6 0 0.282259 1.664432 0.485466 15 1 0 0.062502 2.713702 0.202032 16 1 0 0.650762 1.642620 1.528892 17 6 0 0.739878 -1.122460 0.652832 18 1 0 1.008564 -0.921839 1.710239 19 1 0 0.871071 -2.212809 0.534917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423443 1.402490 0.000000 4 C 2.798569 2.432447 1.410374 0.000000 5 C 2.423188 2.804296 2.432458 1.398777 0.000000 6 C 1.399099 2.424788 2.802279 2.421830 1.397688 7 H 1.089413 2.156596 3.410101 3.887978 3.409314 8 H 2.156998 1.088216 2.163995 3.420837 3.892501 9 H 3.409567 3.893689 3.421216 2.161407 1.089419 10 H 2.159890 3.410038 3.890926 3.407961 2.157982 11 O 4.924779 4.204836 2.893757 2.394983 3.517355 12 S 4.950495 3.871301 2.714075 3.066661 4.355037 13 O 6.220920 5.037967 3.859082 4.230312 5.592046 14 C 4.300544 3.792874 2.499168 1.503175 2.536963 15 H 4.864860 4.615477 3.444531 2.194915 2.694888 16 H 4.844091 4.209458 2.888102 2.179987 3.252348 17 C 3.792089 2.517747 1.481277 2.487504 3.775786 18 H 4.408491 3.195944 2.151970 2.891102 4.197856 19 H 4.055417 2.666107 2.171531 3.432210 4.596601 6 7 8 9 10 6 C 0.000000 7 H 2.159573 0.000000 8 H 3.409732 2.481636 0.000000 9 H 2.158352 4.307329 4.981890 0.000000 10 H 1.088667 2.486199 4.306615 2.483867 0.000000 11 O 4.649169 5.975336 4.900630 3.816468 5.567038 12 S 5.148052 5.885593 4.209740 4.976670 6.177279 13 O 6.454006 7.145498 5.233314 6.150818 7.502027 14 C 3.813336 5.389860 4.661915 2.759247 4.691923 15 H 4.083358 5.935827 5.568981 2.463694 4.774323 16 H 4.463357 5.914999 4.975521 3.476821 5.355809 17 C 4.282886 4.671330 2.743927 4.647332 5.371429 18 H 4.811460 5.291392 3.406373 4.978421 5.881853 19 H 4.842870 4.745679 2.435080 5.553143 5.912705 11 12 13 14 15 11 O 0.000000 12 S 1.691468 0.000000 13 O 2.581622 1.460717 0.000000 14 C 1.431451 2.714794 3.570069 0.000000 15 H 1.993149 3.583613 4.399048 1.108871 0.000000 16 H 2.081036 3.048542 3.504246 1.106802 1.803836 17 C 2.727010 1.844164 2.625863 2.829168 3.921505 18 H 3.098039 2.455186 2.721788 2.952353 4.048071 19 H 3.683249 2.429215 3.005849 3.922007 5.003509 16 17 18 19 16 H 0.000000 17 C 2.901912 0.000000 18 H 2.595643 1.109301 0.000000 19 H 3.987588 1.104525 1.751253 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): 2.3647832 0.7010918 0.5759417 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 341.1172109603 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: "chk.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777257913631E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-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 -0.000184625 0.000097308 0.000229595 2 6 -0.000154454 0.000023513 -0.000222692 3 6 -0.000026391 -0.000065280 -0.000353124 4 6 -0.000017376 -0.000051738 -0.000128441 5 6 -0.000056370 0.000022566 0.000301640 6 6 -0.000180770 0.000113016 0.000497569 7 1 -0.000018193 0.000014138 0.000032039 8 1 -0.000017238 0.000005869 -0.000036978 9 1 0.000000060 -0.000000885 0.000042093 10 1 -0.000004295 0.000009572 0.000076787 11 8 -0.000138434 -0.000260118 -0.000666277 12 16 0.000970994 0.000008114 0.000192276 13 8 -0.000222991 0.000498168 0.001090134 14 6 0.000066183 -0.000095164 -0.000319941 15 1 0.000005399 -0.000008224 -0.000026309 16 1 0.000018744 -0.000006341 -0.000035115 17 6 -0.000012172 -0.000250034 -0.000530324 18 1 -0.000016129 -0.000063287 -0.000062163 19 1 -0.000011943 0.000008807 -0.000080769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090134 RMS 0.000271191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 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 45 Maximum DWI gradient std dev = 0.018836493 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.75906 # OF POINTS ALONG THE PATH = 85 # 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 -2.953389 -1.080938 -0.220727 2 6 0 -1.679865 -1.559969 0.094646 3 6 0 -0.632247 -0.658736 0.334802 4 6 0 -0.874560 0.728780 0.264350 5 6 0 -2.152229 1.199854 -0.055830 6 6 0 -3.190179 0.295833 -0.298145 7 1 0 -3.764821 -1.782928 -0.409375 8 1 0 -1.502154 -2.631957 0.153716 9 1 0 -2.338447 2.271149 -0.122796 10 1 0 -4.183185 0.663820 -0.550528 11 8 0 1.345528 1.312367 -0.415910 12 16 0 1.935766 -0.270812 -0.470074 13 8 0 3.211582 -0.347587 0.237604 14 6 0 0.283826 1.662443 0.478278 15 1 0 0.063856 2.711635 0.194803 16 1 0 0.656128 1.641138 1.520334 17 6 0 0.739098 -1.127976 0.640766 18 1 0 1.005805 -0.937718 1.700812 19 1 0 0.868247 -2.217566 0.513088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423750 1.402640 0.000000 4 C 2.798555 2.432219 1.410277 0.000000 5 C 2.423026 2.803996 2.432549 1.398880 0.000000 6 C 1.399129 2.424734 2.802648 2.421969 1.397608 7 H 1.089404 2.156569 3.410370 3.887955 3.409169 8 H 2.156838 1.088222 2.164054 3.420624 3.892208 9 H 3.409433 3.893390 3.421219 2.161423 1.089420 10 H 2.159941 3.410000 3.891288 3.408114 2.157971 11 O 4.924093 4.202855 2.891438 2.394184 3.518043 12 S 4.962087 3.879899 2.719008 3.071888 4.364191 13 O 6.225330 5.041484 3.857627 4.225617 5.590273 14 C 4.300501 3.793046 2.499530 1.503114 2.536460 15 H 4.864159 4.614889 3.444352 2.194807 2.694316 16 H 4.844544 4.211477 2.890471 2.180114 3.250522 17 C 3.791944 2.517190 1.481347 2.488599 3.776746 18 H 4.403185 3.190578 2.151053 2.894204 4.198594 19 H 4.054048 2.664657 2.170995 3.432230 4.596270 6 7 8 9 10 6 C 0.000000 7 H 2.159591 0.000000 8 H 3.409627 2.481448 0.000000 9 H 2.158256 4.307228 4.981596 0.000000 10 H 1.088656 2.486268 4.306510 2.483852 0.000000 11 O 4.649715 5.974660 4.898108 3.817964 5.568249 12 S 5.160034 5.898040 4.217039 4.985084 6.190442 13 O 6.456281 7.151852 5.238768 6.147397 7.505110 14 C 3.813026 5.389810 4.662289 2.758284 4.691469 15 H 4.082627 5.935057 5.568488 2.462916 4.773513 16 H 4.462150 5.915471 4.978471 3.473366 5.353743 17 C 4.283457 4.670872 2.742698 4.648479 5.372018 18 H 4.808717 5.284519 3.399090 4.980602 5.878697 19 H 4.842116 4.743961 2.433038 5.552999 5.911906 11 12 13 14 15 11 O 0.000000 12 S 1.690494 0.000000 13 O 2.581606 1.460962 0.000000 14 C 1.431551 2.713992 3.559481 0.000000 15 H 1.993390 3.583448 4.389630 1.108851 0.000000 16 H 2.081443 3.042162 3.482926 1.106771 1.803825 17 C 2.727562 1.844101 2.623876 2.831980 3.923958 18 H 3.107863 2.454045 2.711952 2.962547 4.058709 19 H 3.681204 2.428179 3.010636 3.923930 5.004535 16 17 18 19 16 H 0.000000 17 C 2.906633 0.000000 18 H 2.608706 1.109517 0.000000 19 H 3.993637 1.104621 1.751462 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): 2.3706586 0.6999281 0.5750480 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 341.1010851944 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: "chk.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778635709126E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-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 -0.000164038 0.000092696 0.000208216 2 6 -0.000142079 0.000023552 -0.000213637 3 6 -0.000022420 -0.000059727 -0.000328072 4 6 -0.000014049 -0.000047757 -0.000115599 5 6 -0.000045641 0.000020585 0.000292052 6 6 -0.000160869 0.000104654 0.000468835 7 1 -0.000016213 0.000013231 0.000028664 8 1 -0.000016195 0.000006277 -0.000035539 9 1 0.000000945 -0.000001500 0.000040809 10 1 -0.000002127 0.000008315 0.000072385 11 8 -0.000130592 -0.000253812 -0.000632597 12 16 0.000902249 0.000001343 0.000196448 13 8 -0.000242819 0.000479990 0.001015567 14 6 0.000065809 -0.000088784 -0.000305593 15 1 0.000005338 -0.000007873 -0.000025611 16 1 0.000018142 -0.000005331 -0.000034068 17 6 -0.000008751 -0.000236443 -0.000495976 18 1 -0.000015439 -0.000059924 -0.000060495 19 1 -0.000011251 0.000010506 -0.000075788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015567 RMS 0.000254963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 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 17 Maximum DWI gradient std dev = 0.020151080 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.02831 # OF POINTS ALONG THE PATH = 86 # 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 -2.957751 -1.078762 -0.215934 2 6 0 -1.682624 -1.559716 0.089644 3 6 0 -0.632632 -0.660263 0.326958 4 6 0 -0.874260 0.727533 0.261760 5 6 0 -2.153640 1.200659 -0.048867 6 6 0 -3.194053 0.298468 -0.286936 7 1 0 -3.770908 -1.779505 -0.401722 8 1 0 -1.505492 -2.632061 0.143882 9 1 0 -2.339252 2.272332 -0.111349 10 1 0 -4.188487 0.668097 -0.531116 11 8 0 1.343019 1.308079 -0.427367 12 16 0 1.942987 -0.270811 -0.469009 13 8 0 3.209252 -0.339041 0.256969 14 6 0 0.285471 1.660492 0.470988 15 1 0 0.065268 2.709560 0.187319 16 1 0 0.661641 1.639863 1.511637 17 6 0 0.738345 -1.133516 0.628736 18 1 0 1.003074 -0.953721 1.691325 19 1 0 0.865433 -2.222240 0.491194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424056 1.402789 0.000000 4 C 2.798540 2.431992 1.410182 0.000000 5 C 2.422863 2.803696 2.432641 1.398982 0.000000 6 C 1.399157 2.424680 2.803017 2.422107 1.397528 7 H 1.089396 2.156543 3.410638 3.887932 3.409023 8 H 2.156678 1.088228 2.164114 3.420412 3.891914 9 H 3.409297 3.893090 3.421225 2.161438 1.089421 10 H 2.159992 3.409962 3.891650 3.408267 2.157959 11 O 4.923243 4.200722 2.889043 2.393377 3.518725 12 S 4.973335 3.888242 2.723793 3.076946 4.373111 13 O 6.229185 5.044651 3.855925 4.220507 5.587918 14 C 4.300449 3.793226 2.499913 1.503052 2.535934 15 H 4.863398 4.614260 3.444165 2.194695 2.693719 16 H 4.845144 4.213663 2.892955 2.180259 3.248674 17 C 3.791779 2.516617 1.481424 2.489713 3.777711 18 H 4.397886 3.185214 2.150151 2.897353 4.199341 19 H 4.052691 2.663227 2.170471 3.432250 4.595945 6 7 8 9 10 6 C 0.000000 7 H 2.159608 0.000000 8 H 3.409522 2.481259 0.000000 9 H 2.158160 4.307126 4.981302 0.000000 10 H 1.088646 2.486336 4.306405 2.483836 0.000000 11 O 4.650166 5.973782 4.895410 3.819525 5.569371 12 S 5.171693 5.910100 4.224114 4.993303 6.203256 13 O 6.457907 7.157615 5.244001 6.143357 7.507460 14 C 3.812695 5.389751 4.662677 2.757288 4.690987 15 H 4.081845 5.934216 5.567952 2.462131 4.772647 16 H 4.461006 5.916123 4.981622 3.469793 5.351720 17 C 4.284015 4.670387 2.741446 4.649638 5.372592 18 H 4.805971 5.277657 3.391800 4.982790 5.875529 19 H 4.841372 4.742254 2.431022 5.552859 5.911115 11 12 13 14 15 11 O 0.000000 12 S 1.689553 0.000000 13 O 2.581501 1.461208 0.000000 14 C 1.431657 2.713095 3.548582 0.000000 15 H 1.993649 3.583185 4.379893 1.108829 0.000000 16 H 2.081848 3.035701 3.461297 1.106743 1.803810 17 C 2.728070 1.844035 2.621981 2.834865 3.926464 18 H 3.117716 2.452926 2.702301 2.972925 4.069538 19 H 3.678993 2.427176 3.015757 3.925860 5.005523 16 17 18 19 16 H 0.000000 17 C 2.911534 0.000000 18 H 2.622125 1.109731 0.000000 19 H 3.999835 1.104712 1.751685 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): 2.3762517 0.6988388 0.5742261 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 341.0882561267 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: "chk.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779929326761E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-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 -0.000145622 0.000087658 0.000190106 2 6 -0.000131168 0.000023434 -0.000202953 3 6 -0.000018974 -0.000054720 -0.000304618 4 6 -0.000011238 -0.000044131 -0.000105332 5 6 -0.000035757 0.000018101 0.000279551 6 6 -0.000142644 0.000096267 0.000440327 7 1 -0.000014392 0.000012366 0.000025872 8 1 -0.000015276 0.000006613 -0.000033822 9 1 0.000001770 -0.000002096 0.000039116 10 1 -0.000000096 0.000007076 0.000068047 11 8 -0.000120131 -0.000244821 -0.000594901 12 16 0.000836791 -0.000002684 0.000199550 13 8 -0.000258903 0.000458823 0.000941245 14 6 0.000064231 -0.000082437 -0.000290874 15 1 0.000005179 -0.000007515 -0.000024877 16 1 0.000017236 -0.000004363 -0.000032783 17 6 -0.000005591 -0.000223214 -0.000463513 18 1 -0.000014838 -0.000056690 -0.000059116 19 1 -0.000010577 0.000012333 -0.000071026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941245 RMS 0.000238842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 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 15 Maximum DWI gradient std dev = 0.021676301 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.29755 # OF POINTS ALONG THE PATH = 87 # 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 -2.961948 -1.076588 -0.211245 2 6 0 -1.685305 -1.559445 0.084588 3 6 0 -0.632971 -0.661779 0.319166 4 6 0 -0.873877 0.726287 0.259230 5 6 0 -2.154912 1.201446 -0.041783 6 6 0 -3.197736 0.301080 -0.275700 7 1 0 -3.776784 -1.776085 -0.394307 8 1 0 -1.508779 -2.632132 0.133933 9 1 0 -2.339903 2.273484 -0.099697 10 1 0 -4.193536 0.672333 -0.511668 11 8 0 1.340560 1.303695 -0.438849 12 16 0 1.950076 -0.270844 -0.467868 13 8 0 3.206494 -0.330336 0.276259 14 6 0 0.287177 1.658582 0.463591 15 1 0 0.066718 2.707477 0.179566 16 1 0 0.667230 1.638804 1.502816 17 6 0 0.737617 -1.139089 0.616703 18 1 0 1.000359 -0.969886 1.681744 19 1 0 0.862629 -2.226833 0.469165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424363 1.402939 0.000000 4 C 2.798525 2.431766 1.410090 0.000000 5 C 2.422697 2.803395 2.432734 1.399084 0.000000 6 C 1.399185 2.424625 2.803387 2.422245 1.397447 7 H 1.089388 2.156516 3.410906 3.887910 3.408875 8 H 2.156518 1.088234 2.164172 3.420201 3.891618 9 H 3.409159 3.892789 3.421232 2.161453 1.089422 10 H 2.160043 3.409923 3.892012 3.408420 2.157947 11 O 4.922309 4.198502 2.886607 2.392581 3.519438 12 S 4.984281 3.896370 2.728441 3.081826 4.381794 13 O 6.232514 5.047489 3.853983 4.214994 5.584996 14 C 4.300391 3.793418 2.500321 1.502991 2.535384 15 H 4.862582 4.613592 3.443972 2.194580 2.693096 16 H 4.845853 4.215991 2.895553 2.180414 3.246776 17 C 3.791595 2.516028 1.481508 2.490849 3.778682 18 H 4.392570 3.179823 2.149259 2.900571 4.200115 19 H 4.051347 2.661817 2.169957 3.432265 4.595620 6 7 8 9 10 6 C 0.000000 7 H 2.159624 0.000000 8 H 3.409415 2.481069 0.000000 9 H 2.158062 4.307021 4.981006 0.000000 10 H 1.088635 2.486404 4.306299 2.483819 0.000000 11 O 4.650590 5.972791 4.892601 3.821168 5.570470 12 S 5.183049 5.921832 4.231019 5.001308 6.215743 13 O 6.458909 7.162822 5.249030 6.138709 7.509102 14 C 3.812345 5.389684 4.663084 2.756256 4.690479 15 H 4.081014 5.933310 5.567378 2.461334 4.771727 16 H 4.459886 5.916908 4.984952 3.466081 5.349696 17 C 4.284562 4.669874 2.740171 4.650808 5.373150 18 H 4.803222 5.270772 3.384457 4.985010 5.872348 19 H 4.840633 4.740560 2.429037 5.552717 5.910329 11 12 13 14 15 11 O 0.000000 12 S 1.688646 0.000000 13 O 2.581308 1.461454 0.000000 14 C 1.431767 2.712109 3.537415 0.000000 15 H 1.993919 3.582821 4.369880 1.108808 0.000000 16 H 2.082243 3.029199 3.439450 1.106716 1.803793 17 C 2.728539 1.843963 2.620178 2.837834 3.929029 18 H 3.127591 2.451827 2.692851 2.983516 4.080591 19 H 3.676620 2.426204 3.021194 3.927801 5.006472 16 17 18 19 16 H 0.000000 17 C 2.916648 0.000000 18 H 2.635954 1.109944 0.000000 19 H 4.006215 1.104800 1.751923 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): 2.3815647 0.6978174 0.5734689 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 341.0782664688 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: "chk.chk" B after Tr= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781139031490E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-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 -0.000128983 0.000082247 0.000174600 2 6 -0.000121397 0.000023190 -0.000190939 3 6 -0.000015983 -0.000050151 -0.000282412 4 6 -0.000009014 -0.000040735 -0.000097053 5 6 -0.000026693 0.000015267 0.000264707 6 6 -0.000125900 0.000087892 0.000411919 7 1 -0.000012696 0.000011527 0.000023559 8 1 -0.000014449 0.000006877 -0.000031866 9 1 0.000002525 -0.000002659 0.000037078 10 1 0.000001809 0.000005861 0.000063752 11 8 -0.000107858 -0.000233535 -0.000554308 12 16 0.000774220 -0.000004498 0.000201585 13 8 -0.000271397 0.000434870 0.000867330 14 6 0.000061648 -0.000076119 -0.000275670 15 1 0.000004937 -0.000007148 -0.000024074 16 1 0.000016103 -0.000003448 -0.000031287 17 6 -0.000002645 -0.000210201 -0.000432499 18 1 -0.000014308 -0.000053542 -0.000058005 19 1 -0.000009918 0.000014305 -0.000066416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867330 RMS 0.000222805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 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 15 Maximum DWI gradient std dev = 0.023458531 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.56680 # OF POINTS ALONG THE PATH = 88 # 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 -2.966005 -1.074421 -0.206613 2 6 0 -1.687922 -1.559160 0.079508 3 6 0 -0.633270 -0.663286 0.311406 4 6 0 -0.873411 0.725037 0.256721 5 6 0 -2.156046 1.202207 -0.034619 6 6 0 -3.201241 0.303662 -0.264434 7 1 0 -3.782485 -1.772674 -0.387032 8 1 0 -1.512035 -2.632173 0.123923 9 1 0 -2.340393 2.274597 -0.087908 10 1 0 -4.198344 0.676521 -0.492174 11 8 0 1.338189 1.299246 -0.450306 12 16 0 1.957044 -0.270892 -0.466651 13 8 0 3.203313 -0.321506 0.295468 14 6 0 0.288928 1.656715 0.456085 15 1 0 0.068189 2.705387 0.171533 16 1 0 0.672832 1.637966 1.493889 17 6 0 0.736911 -1.144700 0.604631 18 1 0 0.997650 -0.986252 1.672037 19 1 0 0.859832 -2.231342 0.446933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424670 1.403088 0.000000 4 C 2.798513 2.431540 1.410000 0.000000 5 C 2.422530 2.803090 2.432826 1.399186 0.000000 6 C 1.399211 2.424569 2.803757 2.422385 1.397366 7 H 1.089380 2.156489 3.411175 3.887890 3.408726 8 H 2.156357 1.088240 2.164230 3.419991 3.891318 9 H 3.409018 3.892485 3.421239 2.161467 1.089424 10 H 2.160093 3.409884 3.892374 3.408574 2.157935 11 O 4.921358 4.196253 2.884162 2.391815 3.520211 12 S 4.994967 3.904318 2.732961 3.086523 4.390237 13 O 6.235339 5.050011 3.851810 4.209090 5.581522 14 C 4.300332 3.793626 2.500757 1.502931 2.534810 15 H 4.861716 4.612890 3.443773 2.194460 2.692447 16 H 4.846636 4.218441 2.898263 2.180572 3.244807 17 C 3.791390 2.515422 1.481599 2.492007 3.779658 18 H 4.387216 3.174377 2.148377 2.903877 4.200932 19 H 4.050014 2.660429 2.169452 3.432272 4.595288 6 7 8 9 10 6 C 0.000000 7 H 2.159640 0.000000 8 H 3.409306 2.480879 0.000000 9 H 2.157963 4.306913 4.980707 0.000000 10 H 1.088625 2.486473 4.306192 2.483799 0.000000 11 O 4.651039 5.971767 4.889742 3.822905 5.571601 12 S 5.194123 5.933286 4.237798 5.009085 6.227925 13 O 6.459307 7.167501 5.253867 6.133466 7.510058 14 C 3.811979 5.389616 4.663514 2.755183 4.689945 15 H 4.080138 5.932345 5.566770 2.460520 4.770756 16 H 4.458757 5.917785 4.988441 3.462211 5.347633 17 C 4.285099 4.669335 2.738871 4.651989 5.373693 18 H 4.800468 5.263832 3.377015 4.987292 5.869155 19 H 4.839897 4.738880 2.427087 5.552565 5.909546 11 12 13 14 15 11 O 0.000000 12 S 1.687775 0.000000 13 O 2.581028 1.461702 0.000000 14 C 1.431879 2.711038 3.526017 0.000000 15 H 1.994195 3.582359 4.359638 1.108787 0.000000 16 H 2.082625 3.022691 3.417466 1.106694 1.803776 17 C 2.728975 1.843884 2.618467 2.840895 3.931658 18 H 3.137485 2.450747 2.683613 2.994345 4.091896 19 H 3.674087 2.425257 3.026933 3.929759 5.007378 16 17 18 19 16 H 0.000000 17 C 2.922006 0.000000 18 H 2.650239 1.110156 0.000000 19 H 4.012808 1.104884 1.752177 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): 2.3865981 0.6968589 0.5727704 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 341.0707049742 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: "chk.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782264979533E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-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 -0.000113764 0.000076504 0.000161113 2 6 -0.000112538 0.000022838 -0.000177864 3 6 -0.000013375 -0.000045907 -0.000261146 4 6 -0.000007370 -0.000037490 -0.000090228 5 6 -0.000018473 0.000012217 0.000248011 6 6 -0.000110465 0.000079612 0.000383538 7 1 -0.000011095 0.000010702 0.000021617 8 1 -0.000013686 0.000007071 -0.000029732 9 1 0.000003202 -0.000003178 0.000034770 10 1 0.000003599 0.000004672 0.000059474 11 8 -0.000094474 -0.000220364 -0.000511814 12 16 0.000714219 -0.000004628 0.000202621 13 8 -0.000280488 0.000408450 0.000793943 14 6 0.000058245 -0.000069843 -0.000259916 15 1 0.000004631 -0.000006775 -0.000023179 16 1 0.000014808 -0.000002597 -0.000029608 17 6 0.000000133 -0.000197279 -0.000402568 18 1 -0.000013835 -0.000050438 -0.000057138 19 1 -0.000009274 0.000016434 -0.000061893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793943 RMS 0.000206861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025561380 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.83605 # OF POINTS ALONG THE PATH = 89 # 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 -2.969939 -1.072267 -0.201995 2 6 0 -1.690489 -1.558864 0.074427 3 6 0 -0.633532 -0.664788 0.303658 4 6 0 -0.872864 0.723780 0.254200 5 6 0 -2.157042 1.202935 -0.027413 6 6 0 -3.204578 0.306207 -0.253135 7 1 0 -3.788040 -1.769277 -0.379812 8 1 0 -1.515277 -2.632187 0.113899 9 1 0 -2.340718 2.275663 -0.076048 10 1 0 -4.202924 0.680651 -0.472628 11 8 0 1.335937 1.294759 -0.461695 12 16 0 1.963901 -0.270942 -0.465358 13 8 0 3.199716 -0.312582 0.314595 14 6 0 0.290711 1.654896 0.448469 15 1 0 0.069665 2.703292 0.163214 16 1 0 0.678396 1.637356 1.484869 17 6 0 0.736225 -1.150355 0.592486 18 1 0 0.994942 -1.002854 1.662170 19 1 0 0.857042 -2.235763 0.424436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424979 1.403238 0.000000 4 C 2.798504 2.431315 1.409911 0.000000 5 C 2.422360 2.802780 2.432916 1.399288 0.000000 6 C 1.399236 2.424510 2.804128 2.422529 1.397285 7 H 1.089372 2.156462 3.411444 3.887873 3.408576 8 H 2.156196 1.088247 2.164288 3.419781 3.891015 9 H 3.408874 3.892176 3.421245 2.161481 1.089425 10 H 2.160143 3.409842 3.892736 3.408730 2.157923 11 O 4.920449 4.194025 2.881735 2.391093 3.521070 12 S 5.005424 3.912120 2.737364 3.091031 4.398441 13 O 6.237679 5.052228 3.849410 4.202809 5.577510 14 C 4.300275 3.793852 2.501225 1.502872 2.534211 15 H 4.860804 4.612157 3.443570 2.194335 2.691771 16 H 4.847465 4.220994 2.901083 2.180728 3.242750 17 C 3.791167 2.514797 1.481698 2.493188 3.780640 18 H 4.381805 3.168851 2.147503 2.907292 4.201809 19 H 4.048694 2.659063 2.168953 3.432266 4.594944 6 7 8 9 10 6 C 0.000000 7 H 2.159655 0.000000 8 H 3.409195 2.480689 0.000000 9 H 2.157863 4.306803 4.980405 0.000000 10 H 1.088614 2.486542 4.306084 2.483777 0.000000 11 O 4.651560 5.970776 4.886884 3.824747 5.572812 12 S 5.204932 5.944507 4.244491 5.016623 6.239818 13 O 6.459118 7.171674 5.258518 6.127645 7.510348 14 C 3.811595 5.389548 4.663970 2.754068 4.689385 15 H 4.079219 5.931327 5.566131 2.459687 4.769737 16 H 4.457590 5.918719 4.992070 3.458171 5.345500 17 C 4.285624 4.668769 2.737542 4.653183 5.374220 18 H 4.797709 5.256807 3.369432 4.989660 5.865950 19 H 4.839160 4.737216 2.425177 5.552397 5.908761 11 12 13 14 15 11 O 0.000000 12 S 1.686941 0.000000 13 O 2.580667 1.461950 0.000000 14 C 1.431990 2.709888 3.514428 0.000000 15 H 1.994473 3.581801 4.349210 1.108768 0.000000 16 H 2.082989 3.016208 3.395417 1.106676 1.803758 17 C 2.729383 1.843798 2.616845 2.844056 3.934357 18 H 3.147397 2.449684 2.674596 3.005436 4.103477 19 H 3.671396 2.424333 3.032955 3.931734 5.008239 16 17 18 19 16 H 0.000000 17 C 2.927631 0.000000 18 H 2.665023 1.110368 0.000000 19 H 4.019637 1.104965 1.752446 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): 2.3913503 0.6959585 0.5721250 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 341.0652093345 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: "chk.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783307346484E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.92D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-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 -0.000099720 0.000070517 0.000149132 2 6 -0.000104341 0.000022411 -0.000163999 3 6 -0.000011096 -0.000041948 -0.000240560 4 6 -0.000006307 -0.000034310 -0.000084424 5 6 -0.000011079 0.000009072 0.000229961 6 6 -0.000096207 0.000071459 0.000355124 7 1 -0.000009566 0.000009885 0.000019951 8 1 -0.000012965 0.000007200 -0.000027463 9 1 0.000003794 -0.000003643 0.000032256 10 1 0.000005285 0.000003518 0.000055194 11 8 -0.000080602 -0.000205700 -0.000468257 12 16 0.000656472 -0.000003566 0.000202656 13 8 -0.000286285 0.000379945 0.000721264 14 6 0.000054214 -0.000063640 -0.000243594 15 1 0.000004278 -0.000006397 -0.000022176 16 1 0.000013409 -0.000001819 -0.000027782 17 6 0.000002768 -0.000184354 -0.000373390 18 1 -0.000013410 -0.000047351 -0.000056493 19 1 -0.000008640 0.000018724 -0.000057399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721264 RMS 0.000191029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028065472 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.10530 # OF POINTS ALONG THE PATH = 90 # 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 -2.973766 -1.070132 -0.197352 2 6 0 -1.693017 -1.558560 0.069370 3 6 0 -0.633758 -0.666287 0.295908 4 6 0 -0.872238 0.722514 0.251639 5 6 0 -2.157902 1.203625 -0.020197 6 6 0 -3.207755 0.308709 -0.241802 7 1 0 -3.793472 -1.765902 -0.372569 8 1 0 -1.518520 -2.632177 0.103906 9 1 0 -2.340877 2.276676 -0.064171 10 1 0 -4.207285 0.684717 -0.453030 11 8 0 1.333829 1.290257 -0.472981 12 16 0 1.970656 -0.270978 -0.463988 13 8 0 3.195708 -0.303597 0.333638 14 6 0 0.292515 1.653128 0.440744 15 1 0 0.071130 2.701193 0.154606 16 1 0 0.683877 1.636978 1.475769 17 6 0 0.735556 -1.156055 0.580236 18 1 0 0.992229 -1.019725 1.652112 19 1 0 0.854258 -2.240088 0.401614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425291 1.403389 0.000000 4 C 2.798499 2.431090 1.409823 0.000000 5 C 2.422187 2.802464 2.433003 1.399391 0.000000 6 C 1.399260 2.424449 2.804498 2.422677 1.397203 7 H 1.089364 2.156435 3.411716 3.887861 3.408423 8 H 2.156034 1.088254 2.164346 3.419570 3.890705 9 H 3.408726 3.891862 3.421248 2.161494 1.089428 10 H 2.160193 3.409799 3.893097 3.408889 2.157911 11 O 4.919633 4.191861 2.879349 2.390426 3.522031 12 S 5.015681 3.919801 2.741657 3.095350 4.406403 13 O 6.239547 5.054148 3.846788 4.196166 5.572975 14 C 4.300221 3.794100 2.501728 1.502814 2.533587 15 H 4.859852 4.611397 3.443364 2.194203 2.691069 16 H 4.848313 4.223630 2.904008 2.180879 3.240589 17 C 3.790924 2.514153 1.481803 2.494394 3.781628 18 H 4.376320 3.163221 2.146635 2.910834 4.202764 19 H 4.047385 2.657721 2.168460 3.432243 4.594583 6 7 8 9 10 6 C 0.000000 7 H 2.159670 0.000000 8 H 3.409082 2.480498 0.000000 9 H 2.157760 4.306691 4.980097 0.000000 10 H 1.088604 2.486614 4.305975 2.483752 0.000000 11 O 4.652190 5.969875 4.884074 3.826697 5.574138 12 S 5.215491 5.955529 4.251131 5.023913 6.251433 13 O 6.458359 7.175354 5.262985 6.121260 7.509987 14 C 3.811197 5.389484 4.664455 2.752908 4.688800 15 H 4.078261 5.930262 5.565465 2.458832 4.768672 16 H 4.456361 5.919680 4.995823 3.453949 5.343270 17 C 4.286139 4.668174 2.736181 4.654390 5.374733 18 H 4.794947 5.249672 3.361667 4.992142 5.862737 19 H 4.838419 4.735569 2.423312 5.552207 5.907970 11 12 13 14 15 11 O 0.000000 12 S 1.686145 0.000000 13 O 2.580232 1.462199 0.000000 14 C 1.432097 2.708667 3.502681 0.000000 15 H 1.994747 3.581153 4.338641 1.108750 0.000000 16 H 2.083334 3.009777 3.373365 1.106663 1.803742 17 C 2.729769 1.843702 2.615309 2.847324 3.937129 18 H 3.157329 2.448636 2.665808 3.016812 4.115359 19 H 3.668547 2.423429 3.039245 3.933728 5.009048 16 17 18 19 16 H 0.000000 17 C 2.933545 0.000000 18 H 2.680345 1.110578 0.000000 19 H 4.026721 1.105044 1.752731 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): 2.3958180 0.6951128 0.5715284 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 341.0614647957 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: "chk.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784266416999E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-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 -0.000086595 0.000064322 0.000138190 2 6 -0.000096694 0.000021912 -0.000149615 3 6 -0.000009102 -0.000038167 -0.000220478 4 6 -0.000005777 -0.000031178 -0.000079247 5 6 -0.000004536 0.000005916 0.000210970 6 6 -0.000082996 0.000063551 0.000326673 7 1 -0.000008094 0.000009073 0.000018485 8 1 -0.000012271 0.000007267 -0.000025095 9 1 0.000004296 -0.000004049 0.000029589 10 1 0.000006858 0.000002404 0.000050921 11 8 -0.000066738 -0.000189984 -0.000424398 12 16 0.000600791 -0.000001691 0.000201782 13 8 -0.000288966 0.000349775 0.000649411 14 6 0.000049691 -0.000057529 -0.000226684 15 1 0.000003896 -0.000006021 -0.000021059 16 1 0.000011963 -0.000001121 -0.000025839 17 6 0.000005320 -0.000171418 -0.000344672 18 1 -0.000013021 -0.000044234 -0.000056044 19 1 -0.000008025 0.000021173 -0.000052889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649411 RMS 0.000175351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 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 11 Maximum DWI gradient std dev = 0.031074603 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.37455 # OF POINTS ALONG THE PATH = 91 # 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 -2.977498 -1.068021 -0.192652 2 6 0 -1.695514 -1.558252 0.064357 3 6 0 -0.633953 -0.667782 0.288142 4 6 0 -0.871534 0.721237 0.249015 5 6 0 -2.158628 1.204272 -0.013000 6 6 0 -3.210779 0.311162 -0.230435 7 1 0 -3.798798 -1.762556 -0.365240 8 1 0 -1.521772 -2.632145 0.093985 9 1 0 -2.340867 2.277632 -0.052328 10 1 0 -4.211432 0.688710 -0.433378 11 8 0 1.331886 1.285765 -0.484134 12 16 0 1.977314 -0.270988 -0.462543 13 8 0 3.191293 -0.294582 0.352595 14 6 0 0.294328 1.651414 0.432911 15 1 0 0.072571 2.699095 0.145711 16 1 0 0.689238 1.636835 1.466604 17 6 0 0.734905 -1.161802 0.567855 18 1 0 0.989508 -1.036893 1.641831 19 1 0 0.851480 -2.244307 0.378416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425604 1.403541 0.000000 4 C 2.798500 2.430867 1.409734 0.000000 5 C 2.422012 2.802142 2.433086 1.399495 0.000000 6 C 1.399283 2.424384 2.804868 2.422829 1.397121 7 H 1.089357 2.156408 3.411991 3.887854 3.408269 8 H 2.155872 1.088261 2.164403 3.419359 3.890390 9 H 3.408575 3.891542 3.421248 2.161507 1.089431 10 H 2.160242 3.409753 3.893458 3.409052 2.157898 11 O 4.918949 4.189800 2.877026 2.389824 3.523109 12 S 5.025760 3.927383 2.745849 3.099477 4.414125 13 O 6.240952 5.055772 3.843949 4.189174 5.567933 14 C 4.300175 3.794372 2.502266 1.502758 2.532936 15 H 4.858865 4.610612 3.443156 2.194066 2.690340 16 H 4.849158 4.226336 2.907037 2.181020 3.238314 17 C 3.790660 2.513488 1.481914 2.495625 3.782623 18 H 4.370747 3.157464 2.145773 2.914521 4.203813 19 H 4.046089 2.656404 2.167970 3.432197 4.594198 6 7 8 9 10 6 C 0.000000 7 H 2.159686 0.000000 8 H 3.408966 2.480307 0.000000 9 H 2.157655 4.306576 4.979783 0.000000 10 H 1.088593 2.486687 4.305864 2.483724 0.000000 11 O 4.652958 5.969113 4.881352 3.828756 5.575610 12 S 5.225809 5.966381 4.257744 5.030947 6.262782 13 O 6.457041 7.178552 5.267263 6.114331 7.508991 14 C 3.810785 5.389426 4.664973 2.751701 4.688190 15 H 4.077266 5.929156 5.564775 2.457953 4.767564 16 H 4.455051 5.920640 4.999684 3.449538 5.340921 17 C 4.286643 4.667551 2.734785 4.655611 5.375231 18 H 4.792185 5.242403 3.353682 4.994762 5.859520 19 H 4.837672 4.733940 2.421496 5.551987 5.907171 11 12 13 14 15 11 O 0.000000 12 S 1.685385 0.000000 13 O 2.579730 1.462447 0.000000 14 C 1.432201 2.707381 3.490811 0.000000 15 H 1.995014 3.580421 4.327970 1.108735 0.000000 16 H 2.083657 3.003420 3.351367 1.106656 1.803727 17 C 2.730138 1.843597 2.613857 2.850703 3.939977 18 H 3.167284 2.447603 2.657256 3.028491 4.127559 19 H 3.665541 2.422540 3.045788 3.935738 5.009798 16 17 18 19 16 H 0.000000 17 C 2.939763 0.000000 18 H 2.696235 1.110788 0.000000 19 H 4.034072 1.105122 1.753032 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): 2.3999969 0.6943186 0.5709766 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 341.0592022028 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: "chk.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785142645723E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-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 -0.000074244 0.000058012 0.000127901 2 6 -0.000089431 0.000021366 -0.000134932 3 6 -0.000007351 -0.000034566 -0.000200731 4 6 -0.000005741 -0.000028043 -0.000074367 5 6 0.000001183 0.000002839 0.000191397 6 6 -0.000070766 0.000055908 0.000298222 7 1 -0.000006659 0.000008272 0.000017138 8 1 -0.000011588 0.000007283 -0.000022675 9 1 0.000004706 -0.000004395 0.000026845 10 1 0.000008327 0.000001339 0.000046648 11 8 -0.000053326 -0.000173530 -0.000380803 12 16 0.000547020 0.000000548 0.000199960 13 8 -0.000288659 0.000318403 0.000578583 14 6 0.000044850 -0.000051556 -0.000209268 15 1 0.000003500 -0.000005651 -0.000019821 16 1 0.000010503 -0.000000512 -0.000023819 17 6 0.000007762 -0.000158430 -0.000316190 18 1 -0.000012664 -0.000041070 -0.000055779 19 1 -0.000007421 0.000023783 -0.000048311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578583 RMS 0.000159873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 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 15 Maximum DWI gradient std dev = 0.034731986 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.64380 # OF POINTS ALONG THE PATH = 92 # 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 -2.981142 -1.065940 -0.187867 2 6 0 -1.697986 -1.557942 0.059411 3 6 0 -0.634118 -0.669274 0.280352 4 6 0 -0.870755 0.719949 0.246311 5 6 0 -2.159222 1.204874 -0.005846 6 6 0 -3.213653 0.313561 -0.219036 7 1 0 -3.804029 -1.759244 -0.357770 8 1 0 -1.525040 -2.632094 0.084174 9 1 0 -2.340691 2.278527 -0.040562 10 1 0 -4.215370 0.692625 -0.413679 11 8 0 1.330125 1.281301 -0.495133 12 16 0 1.983881 -0.270964 -0.461021 13 8 0 3.186474 -0.285568 0.371465 14 6 0 0.296142 1.649760 0.424973 15 1 0 0.073976 2.696999 0.136531 16 1 0 0.694450 1.636928 1.457383 17 6 0 0.734270 -1.167597 0.555318 18 1 0 0.986777 -1.054382 1.631299 19 1 0 0.848707 -2.248410 0.354793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425921 1.403695 0.000000 4 C 2.798507 2.430643 1.409644 0.000000 5 C 2.421834 2.801812 2.433163 1.399601 0.000000 6 C 1.399305 2.424315 2.805237 2.422988 1.397038 7 H 1.089349 2.156382 3.412268 3.887854 3.408114 8 H 2.155708 1.088268 2.164461 3.419148 3.890067 9 H 3.408421 3.891215 3.421243 2.161520 1.089434 10 H 2.160292 3.409705 3.893817 3.409220 2.157886 11 O 4.918432 4.187872 2.874782 2.389295 3.524313 12 S 5.035678 3.934883 2.749946 3.103414 4.421605 13 O 6.241900 5.057100 3.840893 4.181847 5.562396 14 C 4.300138 3.794671 2.502842 1.502703 2.532260 15 H 4.857848 4.609806 3.442946 2.193922 2.689588 16 H 4.849981 4.229098 2.910166 2.181150 3.235917 17 C 3.790375 2.512800 1.482032 2.496882 3.783625 18 H 4.365075 3.151564 2.144916 2.918368 4.204973 19 H 4.044806 2.655116 2.167482 3.432124 4.593786 6 7 8 9 10 6 C 0.000000 7 H 2.159702 0.000000 8 H 3.408846 2.480116 0.000000 9 H 2.157547 4.306458 4.979462 0.000000 10 H 1.088582 2.486763 4.305751 2.483692 0.000000 11 O 4.653887 5.968528 4.878753 3.830924 5.577247 12 S 5.235894 5.977085 4.264353 5.037719 6.273871 13 O 6.455175 7.181271 5.271346 6.106873 7.507371 14 C 3.810359 5.389378 4.665525 2.750447 4.687556 15 H 4.076238 5.928015 5.564066 2.457050 4.766418 16 H 4.453645 5.921578 5.003638 3.444934 5.338438 17 C 4.287138 4.666898 2.733352 4.656847 5.375715 18 H 4.789428 5.234983 3.345444 4.997544 5.856304 19 H 4.836914 4.732333 2.419736 5.551731 5.906361 11 12 13 14 15 11 O 0.000000 12 S 1.684663 0.000000 13 O 2.579168 1.462695 0.000000 14 C 1.432298 2.706036 3.478847 0.000000 15 H 1.995271 3.579610 4.317238 1.108723 0.000000 16 H 2.083956 2.997158 3.329473 1.106655 1.803715 17 C 2.730493 1.843481 2.612486 2.854198 3.942901 18 H 3.177266 2.446582 2.648948 3.040491 4.140096 19 H 3.662376 2.421666 3.052570 3.937763 5.010480 16 17 18 19 16 H 0.000000 17 C 2.946297 0.000000 18 H 2.712721 1.110996 0.000000 19 H 4.041701 1.105198 1.753348 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): 2.4038813 0.6935738 0.5704665 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 341.0581967301 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: "chk.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785936695472E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-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 -0.000062557 0.000051661 0.000117968 2 6 -0.000082454 0.000020796 -0.000120200 3 6 -0.000005790 -0.000031114 -0.000181228 4 6 -0.000006165 -0.000024902 -0.000069563 5 6 0.000006091 -0.000000086 0.000171606 6 6 -0.000059441 0.000048588 0.000269805 7 1 -0.000005257 0.000007486 0.000015862 8 1 -0.000010905 0.000007245 -0.000020244 9 1 0.000005025 -0.000004683 0.000024071 10 1 0.000009686 0.000000328 0.000042377 11 8 -0.000040711 -0.000156697 -0.000337981 12 16 0.000494999 0.000002845 0.000197195 13 8 -0.000285454 0.000286275 0.000508980 14 6 0.000039832 -0.000045762 -0.000191394 15 1 0.000003102 -0.000005291 -0.000018467 16 1 0.000009063 0.000000010 -0.000021748 17 6 0.000010102 -0.000145404 -0.000287736 18 1 -0.000012331 -0.000037836 -0.000055668 19 1 -0.000006835 0.000026540 -0.000043633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508980 RMS 0.000144648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039217708 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.91305 # OF POINTS ALONG THE PATH = 93 # 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 -2.984702 -1.063893 -0.182975 2 6 0 -1.700435 -1.557632 0.054548 3 6 0 -0.634255 -0.670762 0.272532 4 6 0 -0.869905 0.718651 0.243511 5 6 0 -2.159687 1.205428 0.001243 6 6 0 -3.216382 0.315901 -0.207610 7 1 0 -3.809174 -1.755976 -0.350113 8 1 0 -1.528328 -2.632027 0.074507 9 1 0 -2.340349 2.279359 -0.028909 10 1 0 -4.219102 0.696455 -0.393940 11 8 0 1.328557 1.276886 -0.505961 12 16 0 1.990362 -0.270895 -0.459422 13 8 0 3.181256 -0.276583 0.390247 14 6 0 0.297948 1.648168 0.416932 15 1 0 0.075335 2.694909 0.127070 16 1 0 0.699489 1.637262 1.448118 17 6 0 0.733651 -1.173436 0.542603 18 1 0 0.984037 -1.072215 1.620487 19 1 0 0.845938 -2.252380 0.330706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426241 1.403850 0.000000 4 C 2.798521 2.430421 1.409554 0.000000 5 C 2.421654 2.801473 2.433235 1.399708 0.000000 6 C 1.399326 2.424241 2.805605 2.423153 1.396954 7 H 1.089342 2.156355 3.412548 3.887861 3.407957 8 H 2.155544 1.088276 2.164518 3.418936 3.889736 9 H 3.408263 3.890880 3.421234 2.161534 1.089438 10 H 2.160341 3.409652 3.894175 3.409392 2.157873 11 O 4.918106 4.186102 2.872632 2.388843 3.525649 12 S 5.045447 3.942314 2.753954 3.107160 4.428843 13 O 6.242394 5.058131 3.837624 4.174198 5.556379 14 C 4.300111 3.794998 2.503456 1.502651 2.531558 15 H 4.856805 4.608983 3.442735 2.193772 2.688812 16 H 4.850770 4.231905 2.913391 2.181266 3.233390 17 C 3.790068 2.512087 1.482156 2.498168 3.784636 18 H 4.359293 3.145502 2.144065 2.922390 4.206258 19 H 4.043535 2.653857 2.166996 3.432018 4.593339 6 7 8 9 10 6 C 0.000000 7 H 2.159718 0.000000 8 H 3.408723 2.479925 0.000000 9 H 2.157436 4.306337 4.979135 0.000000 10 H 1.088572 2.486841 4.305636 2.483655 0.000000 11 O 4.654994 5.968150 4.876303 3.833197 5.579065 12 S 5.245752 5.987656 4.270972 5.044224 6.284704 13 O 6.452770 7.183512 5.275224 6.098906 7.505135 14 C 3.809921 5.389341 4.666112 2.749143 4.686898 15 H 4.075180 5.926845 5.563339 2.456124 4.765235 16 H 4.452131 5.922477 5.007674 3.440133 5.335807 17 C 4.287622 4.666214 2.731876 4.658100 5.376185 18 H 4.786681 5.227395 3.336921 5.000510 5.853099 19 H 4.836145 4.730750 2.418038 5.551433 5.905537 11 12 13 14 15 11 O 0.000000 12 S 1.683977 0.000000 13 O 2.578556 1.462942 0.000000 14 C 1.432388 2.704638 3.466820 0.000000 15 H 1.995515 3.578729 4.306480 1.108713 0.000000 16 H 2.084231 2.991007 3.307727 1.106661 1.803705 17 C 2.730838 1.843354 2.611193 2.857810 3.945902 18 H 3.187279 2.445572 2.640889 3.052826 4.152982 19 H 3.659051 2.420803 3.059580 3.939798 5.011085 16 17 18 19 16 H 0.000000 17 C 2.953159 0.000000 18 H 2.729825 1.111203 0.000000 19 H 4.049614 1.105273 1.753681 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): 2.4074649 0.6928766 0.5699958 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 341.0582628920 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: "chk.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786649458919E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-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 -0.000051458 0.000045345 0.000108122 2 6 -0.000075682 0.000020216 -0.000105628 3 6 -0.000004394 -0.000027815 -0.000161913 4 6 -0.000006995 -0.000021740 -0.000064646 5 6 0.000010216 -0.000002814 0.000151896 6 6 -0.000048980 0.000041638 0.000241508 7 1 -0.000003884 0.000006719 0.000014613 8 1 -0.000010215 0.000007164 -0.000017832 9 1 0.000005253 -0.000004911 0.000021305 10 1 0.000010932 -0.000000622 0.000038121 11 8 -0.000029153 -0.000139795 -0.000296336 12 16 0.000444677 0.000004922 0.000193542 13 8 -0.000279513 0.000253838 0.000440764 14 6 0.000034744 -0.000040189 -0.000173148 15 1 0.000002713 -0.000004945 -0.000017004 16 1 0.000007670 0.000000439 -0.000019660 17 6 0.000012354 -0.000132366 -0.000259186 18 1 -0.000012019 -0.000034517 -0.000055694 19 1 -0.000006264 0.000029433 -0.000038826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444677 RMS 0.000129737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044803822 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.18230 # OF POINTS ALONG THE PATH = 94 # 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 -2.988183 -1.061886 -0.177956 2 6 0 -1.702865 -1.557324 0.049786 3 6 0 -0.634364 -0.672245 0.264680 4 6 0 -0.868986 0.717343 0.240607 5 6 0 -2.160024 1.205933 0.008251 6 6 0 -3.218966 0.318180 -0.196159 7 1 0 -3.814234 -1.752756 -0.342235 8 1 0 -1.531636 -2.631945 0.065015 9 1 0 -2.339845 2.280126 -0.017402 10 1 0 -4.222630 0.700195 -0.374170 11 8 0 1.327191 1.272534 -0.516603 12 16 0 1.996758 -0.270777 -0.457745 13 8 0 3.175641 -0.267653 0.408939 14 6 0 0.299740 1.646643 0.408793 15 1 0 0.076639 2.692829 0.117334 16 1 0 0.704337 1.637837 1.438817 17 6 0 0.733048 -1.179318 0.529694 18 1 0 0.981288 -1.090408 1.609371 19 1 0 0.843174 -2.256203 0.306119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426564 1.404008 0.000000 4 C 2.798543 2.430201 1.409461 0.000000 5 C 2.421471 2.801127 2.433300 1.399818 0.000000 6 C 1.399347 2.424163 2.805972 2.423324 1.396870 7 H 1.089335 2.156329 3.412832 3.887876 3.407799 8 H 2.155378 1.088284 2.164576 3.418723 3.889397 9 H 3.408103 3.890537 3.421218 2.161547 1.089442 10 H 2.160391 3.409596 3.894531 3.409570 2.157860 11 O 4.917993 4.184511 2.870587 2.388472 3.527120 12 S 5.055075 3.949684 2.757876 3.110719 4.435839 13 O 6.242434 5.058860 3.834142 4.166241 5.549895 14 C 4.300098 3.795355 2.504109 1.502600 2.530830 15 H 4.855740 4.608145 3.442522 2.193616 2.688014 16 H 4.851511 4.234747 2.916710 2.181367 3.230731 17 C 3.789739 2.511348 1.482285 2.499481 3.785656 18 H 4.353396 3.139266 2.143219 2.926601 4.207685 19 H 4.042280 2.652632 2.166509 3.431874 4.592855 6 7 8 9 10 6 C 0.000000 7 H 2.159736 0.000000 8 H 3.408597 2.479734 0.000000 9 H 2.157323 4.306214 4.978799 0.000000 10 H 1.088561 2.486922 4.305519 2.483615 0.000000 11 O 4.656288 5.968001 4.874026 3.835570 5.581072 12 S 5.255386 5.998103 4.277612 5.050459 6.295281 13 O 6.449833 7.185273 5.278884 6.090446 7.502293 14 C 3.809472 5.389318 4.666738 2.747791 4.686216 15 H 4.074095 5.925650 5.562599 2.455173 4.764019 16 H 4.450499 5.923323 5.011780 3.435135 5.333019 17 C 4.288097 4.665497 2.730356 4.659371 5.376642 18 H 4.783952 5.219627 3.328087 5.003681 5.849911 19 H 4.835361 4.729194 2.416410 5.551087 5.904698 11 12 13 14 15 11 O 0.000000 12 S 1.683328 0.000000 13 O 2.577901 1.463187 0.000000 14 C 1.432470 2.703194 3.454756 0.000000 15 H 1.995744 3.577784 4.295731 1.108705 0.000000 16 H 2.084481 2.984981 3.286166 1.106673 1.803699 17 C 2.731176 1.843217 2.609976 2.861543 3.948979 18 H 3.197328 2.444574 2.633086 3.065509 4.166227 19 H 3.655561 2.419951 3.066806 3.941836 5.011600 16 17 18 19 16 H 0.000000 17 C 2.960353 0.000000 18 H 2.747564 1.111409 0.000000 19 H 4.057810 1.105348 1.754029 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): 2.4107414 0.6922259 0.5695625 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 341.0592528685 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: "chk.chk" B after Tr= -0.000119 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787282066490E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-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 -0.000040891 0.000039123 0.000098176 2 6 -0.000069090 0.000019635 -0.000091403 3 6 -0.000003130 -0.000024649 -0.000142761 4 6 -0.000008172 -0.000018581 -0.000059474 5 6 0.000013571 -0.000005310 0.000132511 6 6 -0.000039345 0.000035107 0.000213435 7 1 -0.000002539 0.000005978 0.000013354 8 1 -0.000009516 0.000007043 -0.000015475 9 1 0.000005394 -0.000005082 0.000018583 10 1 0.000012060 -0.000001506 0.000033894 11 8 -0.000018835 -0.000123096 -0.000256190 12 16 0.000396029 0.000006565 0.000189029 13 8 -0.000270980 0.000221508 0.000374127 14 6 0.000029683 -0.000034883 -0.000154623 15 1 0.000002345 -0.000004618 -0.000015443 16 1 0.000006345 0.000000776 -0.000017579 17 6 0.000014512 -0.000119357 -0.000230454 18 1 -0.000011727 -0.000031099 -0.000055839 19 1 -0.000005711 0.000032445 -0.000033869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396029 RMS 0.000115209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051875167 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.45155 # OF POINTS ALONG THE PATH = 95 # 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 -2.991584 -1.059922 -0.172797 2 6 0 -1.705274 -1.557020 0.045140 3 6 0 -0.634447 -0.673720 0.256794 4 6 0 -0.868002 0.716027 0.237592 5 6 0 -2.160238 1.206388 0.015162 6 6 0 -3.221407 0.320393 -0.184692 7 1 0 -3.819211 -1.749594 -0.334107 8 1 0 -1.534963 -2.631852 0.055725 9 1 0 -2.339183 2.280829 -0.006066 10 1 0 -4.225954 0.703841 -0.354383 11 8 0 1.326033 1.268260 -0.527050 12 16 0 2.003072 -0.270603 -0.455991 13 8 0 3.169633 -0.258804 0.427538 14 6 0 0.301512 1.645189 0.400560 15 1 0 0.077880 2.690762 0.107329 16 1 0 0.708979 1.638656 1.429489 17 6 0 0.732460 -1.185238 0.516576 18 1 0 0.978534 -1.108973 1.597925 19 1 0 0.840415 -2.259860 0.281006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426890 1.404167 0.000000 4 C 2.798575 2.429981 1.409367 0.000000 5 C 2.421287 2.800771 2.433358 1.399930 0.000000 6 C 1.399368 2.424079 2.806338 2.423503 1.396785 7 H 1.089327 2.156303 3.413120 3.887900 3.407640 8 H 2.155210 1.088293 2.164633 3.418510 3.889049 9 H 3.407939 3.890186 3.421196 2.161561 1.089447 10 H 2.160440 3.409536 3.894885 3.409754 2.157846 11 O 4.918104 4.183113 2.868655 2.388185 3.528726 12 S 5.064564 3.956998 2.761716 3.114090 4.442593 13 O 6.242018 5.059280 3.830448 4.157988 5.542956 14 C 4.300099 3.795742 2.504801 1.502552 2.530077 15 H 4.854659 4.607294 3.442309 2.193453 2.687197 16 H 4.852197 4.237616 2.920118 2.181451 3.227937 17 C 3.789386 2.510582 1.482421 2.500823 3.786686 18 H 4.347379 3.132845 2.142379 2.931012 4.209267 19 H 4.041041 2.651443 2.166020 3.431687 4.592327 6 7 8 9 10 6 C 0.000000 7 H 2.159755 0.000000 8 H 3.408466 2.479544 0.000000 9 H 2.157206 4.306089 4.978456 0.000000 10 H 1.088550 2.487005 4.305400 2.483570 0.000000 11 O 4.657776 5.968099 4.871940 3.838037 5.583273 12 S 5.264794 6.008431 4.284279 5.056423 6.305602 13 O 6.446370 7.186550 5.282313 6.081513 7.498852 14 C 3.809011 5.389308 4.667401 2.746389 4.685511 15 H 4.072986 5.924436 5.561847 2.454199 4.762774 16 H 4.448745 5.924104 5.015949 3.429941 5.330069 17 C 4.288562 4.664748 2.728788 4.660661 5.377086 18 H 4.781246 5.211670 3.318917 5.007075 5.846751 19 H 4.834561 4.727669 2.414861 5.550686 5.903841 11 12 13 14 15 11 O 0.000000 12 S 1.682714 0.000000 13 O 2.577211 1.463430 0.000000 14 C 1.432544 2.701711 3.442678 0.000000 15 H 1.995956 3.576783 4.285021 1.108701 0.000000 16 H 2.084706 2.979091 3.264824 1.106692 1.803696 17 C 2.731508 1.843068 2.608835 2.865395 3.952130 18 H 3.207415 2.443587 2.625549 3.078547 4.179838 19 H 3.651904 2.419107 3.074240 3.943871 5.012014 16 17 18 19 16 H 0.000000 17 C 2.967884 0.000000 18 H 2.765953 1.111613 0.000000 19 H 4.066290 1.105423 1.754393 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): 2.4137042 0.6916208 0.5691653 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 341.0610527429 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: "chk.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787835891402E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-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 -0.000030850 0.000033067 0.000087989 2 6 -0.000062634 0.000019068 -0.000077691 3 6 -0.000001982 -0.000021637 -0.000123784 4 6 -0.000009648 -0.000015422 -0.000053975 5 6 0.000016203 -0.000007548 0.000113668 6 6 -0.000030523 0.000029013 0.000185696 7 1 -0.000001226 0.000005269 0.000012062 8 1 -0.000008806 0.000006891 -0.000013201 9 1 0.000005451 -0.000005201 0.000015939 10 1 0.000013068 -0.000002320 0.000029713 11 8 -0.000009882 -0.000106833 -0.000217781 12 16 0.000349081 0.000007612 0.000183696 13 8 -0.000260027 0.000189669 0.000309248 14 6 0.000024730 -0.000029878 -0.000135926 15 1 0.000002004 -0.000004316 -0.000013794 16 1 0.000005102 0.000001019 -0.000015529 17 6 0.000016571 -0.000106434 -0.000201498 18 1 -0.000011454 -0.000027576 -0.000056085 19 1 -0.000005177 0.000035557 -0.000028747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349081 RMS 0.000101145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061009535 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.72080 # OF POINTS ALONG THE PATH = 96 # 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 -2.994904 -1.058006 -0.167489 2 6 0 -1.707662 -1.556722 0.040622 3 6 0 -0.634505 -0.675186 0.248876 4 6 0 -0.866954 0.714706 0.234462 5 6 0 -2.160329 1.206793 0.021965 6 6 0 -3.223705 0.322538 -0.173212 7 1 0 -3.824101 -1.746494 -0.325712 8 1 0 -1.538307 -2.631749 0.046661 9 1 0 -2.338366 2.281468 0.005076 10 1 0 -4.229073 0.707389 -0.334592 11 8 0 1.325087 1.264074 -0.537297 12 16 0 2.009302 -0.270370 -0.454159 13 8 0 3.163235 -0.250056 0.446040 14 6 0 0.303259 1.643810 0.392237 15 1 0 0.079051 2.688711 0.097063 16 1 0 0.713406 1.639720 1.420142 17 6 0 0.731888 -1.191190 0.503240 18 1 0 0.975777 -1.127921 1.586129 19 1 0 0.837661 -2.263332 0.255344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396073 0.000000 3 C 2.427220 1.404330 0.000000 4 C 2.798615 2.429764 1.409270 0.000000 5 C 2.421100 2.800406 2.433408 1.400044 0.000000 6 C 1.399388 2.423991 2.806701 2.423689 1.396699 7 H 1.089320 2.156276 3.413411 3.887933 3.407480 8 H 2.155041 1.088302 2.164691 3.418296 3.888693 9 H 3.407772 3.889827 3.421167 2.161576 1.089453 10 H 2.160490 3.409472 3.895237 3.409944 2.157832 11 O 4.918449 4.181919 2.866844 2.387982 3.530465 12 S 5.073916 3.964257 2.765474 3.117278 4.449104 13 O 6.241144 5.059385 3.826543 4.149452 5.535574 14 C 4.300114 3.796161 2.505532 1.502506 2.529299 15 H 4.853564 4.606434 3.442094 2.193285 2.686363 16 H 4.852820 4.240505 2.923614 2.181519 3.225008 17 C 3.789010 2.509788 1.482563 2.502195 3.787727 18 H 4.341241 3.126229 2.141546 2.935632 4.211017 19 H 4.039821 2.650297 2.165530 3.431451 4.591751 6 7 8 9 10 6 C 0.000000 7 H 2.159775 0.000000 8 H 3.408332 2.479354 0.000000 9 H 2.157085 4.305962 4.978105 0.000000 10 H 1.088539 2.487091 4.305278 2.483520 0.000000 11 O 4.659459 5.968452 4.870058 3.840592 5.585667 12 S 5.273977 6.018640 4.290974 5.062113 6.315665 13 O 6.442386 7.187335 5.285495 6.072122 7.494818 14 C 3.808539 5.389315 4.668103 2.744938 4.684784 15 H 4.071857 5.923207 5.561087 2.453205 4.761502 16 H 4.446863 5.924814 5.020170 3.424552 5.326953 17 C 4.289019 4.663964 2.727171 4.661972 5.377518 18 H 4.778573 5.203518 3.309392 5.010709 5.843628 19 H 4.833744 4.726179 2.413400 5.550224 5.902965 11 12 13 14 15 11 O 0.000000 12 S 1.682136 0.000000 13 O 2.576495 1.463671 0.000000 14 C 1.432608 2.700195 3.430609 0.000000 15 H 1.996148 3.575734 4.274379 1.108700 0.000000 16 H 2.084905 2.973348 3.243731 1.106718 1.803698 17 C 2.731835 1.842907 2.607767 2.869367 3.955352 18 H 3.217544 2.442609 2.618286 3.091948 4.193818 19 H 3.648075 2.418270 3.081873 3.945894 5.012312 16 17 18 19 16 H 0.000000 17 C 2.975753 0.000000 18 H 2.785000 1.111815 0.000000 19 H 4.075047 1.105499 1.754772 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): 2.4163471 0.6910611 0.5688032 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 341.0635792748 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: "chk.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788312545401E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-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 -0.000021342 0.000027244 0.000077483 2 6 -0.000056309 0.000018522 -0.000064631 3 6 -0.000000933 -0.000018794 -0.000105032 4 6 -0.000011377 -0.000012278 -0.000048110 5 6 0.000018155 -0.000009513 0.000095543 6 6 -0.000022499 0.000023368 0.000158408 7 1 0.000000051 0.000004598 0.000010721 8 1 -0.000008088 0.000006713 -0.000011029 9 1 0.000005430 -0.000005272 0.000013397 10 1 0.000013953 -0.000003063 0.000025599 11 8 -0.000002358 -0.000091198 -0.000181294 12 16 0.000303881 0.000007962 0.000177594 13 8 -0.000246828 0.000158659 0.000246311 14 6 0.000019951 -0.000025216 -0.000117166 15 1 0.000001697 -0.000004041 -0.000012072 16 1 0.000003950 0.000001169 -0.000013529 17 6 0.000018527 -0.000093666 -0.000172322 18 1 -0.000011199 -0.000023942 -0.000056417 19 1 -0.000004663 0.000038748 -0.000023455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303881 RMS 0.000087642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.073101446 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.99005 # OF POINTS ALONG THE PATH = 97 # 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 -2.998140 -1.056142 -0.162023 2 6 0 -1.710026 -1.556430 0.036245 3 6 0 -0.634536 -0.676639 0.240928 4 6 0 -0.865846 0.713382 0.231216 5 6 0 -2.160302 1.207149 0.028651 6 6 0 -3.225860 0.324613 -0.161729 7 1 0 -3.828899 -1.743463 -0.317035 8 1 0 -1.541661 -2.631639 0.037843 9 1 0 -2.337400 2.282043 0.016010 10 1 0 -4.231987 0.710835 -0.314812 11 8 0 1.324352 1.259986 -0.547339 12 16 0 2.015448 -0.270077 -0.452247 13 8 0 3.156450 -0.241429 0.464442 14 6 0 0.304978 1.642508 0.383829 15 1 0 0.080149 2.686679 0.086541 16 1 0 0.717612 1.641032 1.410780 17 6 0 0.731334 -1.197171 0.489676 18 1 0 0.973021 -1.147255 1.573960 19 1 0 0.834911 -2.266598 0.229117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427553 1.404495 0.000000 4 C 2.798665 2.429548 1.409170 0.000000 5 C 2.420912 2.800031 2.433451 1.400162 0.000000 6 C 1.399408 2.423896 2.807062 2.423883 1.396612 7 H 1.089312 2.156250 3.413707 3.887976 3.407320 8 H 2.154871 1.088312 2.164750 3.418082 3.888328 9 H 3.407602 3.889459 3.421131 2.161592 1.089459 10 H 2.160540 3.409402 3.895586 3.410140 2.157817 11 O 4.919029 4.180935 2.865157 2.387863 3.532332 12 S 5.083128 3.971459 2.769152 3.120284 4.455373 13 O 6.239807 5.059167 3.822426 4.140643 5.527761 14 C 4.300145 3.796612 2.506302 1.502463 2.528497 15 H 4.852458 4.605565 3.441877 2.193111 2.685513 16 H 4.853377 4.243411 2.927193 2.181569 3.221944 17 C 3.788611 2.508965 1.482710 2.503597 3.788780 18 H 4.334980 3.119412 2.140722 2.940470 4.212946 19 H 4.038622 2.649196 2.165036 3.431161 4.591122 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408193 2.479164 0.000000 9 H 2.156962 4.305833 4.977745 0.000000 10 H 1.088528 2.487180 4.305154 2.483465 0.000000 11 O 4.661335 5.969066 4.868388 3.843226 5.588250 12 S 5.282932 6.028727 4.297695 5.067531 6.325466 13 O 6.437886 7.187623 5.288415 6.062292 7.490197 14 C 3.808056 5.389337 4.668845 2.743439 4.684033 15 H 4.070711 5.921967 5.560318 2.452192 4.760206 16 H 4.444852 5.925447 5.024439 3.418973 5.323670 17 C 4.289468 4.663147 2.725501 4.663305 5.377940 18 H 4.775941 5.195168 3.299496 5.014597 5.840554 19 H 4.832908 4.724731 2.412039 5.549694 5.902070 11 12 13 14 15 11 O 0.000000 12 S 1.681591 0.000000 13 O 2.575758 1.463908 0.000000 14 C 1.432662 2.698650 3.418568 0.000000 15 H 1.996321 3.574644 4.263830 1.108702 0.000000 16 H 2.085080 2.967758 3.222910 1.106751 1.803703 17 C 2.732158 1.842734 2.606774 2.873457 3.958642 18 H 3.227716 2.441641 2.611305 3.105716 4.208168 19 H 3.644068 2.417441 3.089698 3.947895 5.012479 16 17 18 19 16 H 0.000000 17 C 2.983960 0.000000 18 H 2.804711 1.112015 0.000000 19 H 4.084074 1.105574 1.755165 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): 2.4186647 0.6905465 0.5684757 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 341.0667755000 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: "chk.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788713872240E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-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 -0.000012377 0.000021700 0.000066632 2 6 -0.000050129 0.000018002 -0.000052342 3 6 0.000000023 -0.000016131 -0.000086540 4 6 -0.000013302 -0.000009177 -0.000041876 5 6 0.000019468 -0.000011201 0.000078263 6 6 -0.000015272 0.000018189 0.000131684 7 1 0.000001286 0.000003968 0.000009313 8 1 -0.000007363 0.000006515 -0.000008986 9 1 0.000005340 -0.000005299 0.000010969 10 1 0.000014715 -0.000003733 0.000021592 11 8 0.000003738 -0.000076378 -0.000146844 12 16 0.000260433 0.000007592 0.000170759 13 8 -0.000231543 0.000128769 0.000185522 14 6 0.000015406 -0.000020929 -0.000098466 15 1 0.000001427 -0.000003796 -0.000010289 16 1 0.000002892 0.000001225 -0.000011595 17 6 0.000020392 -0.000081114 -0.000142989 18 1 -0.000010967 -0.000020198 -0.000056819 19 1 -0.000004167 0.000041994 -0.000017990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260433 RMS 0.000074821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089617385 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 14.25930 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001353 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.25930 2 -0.07510 -13.99005 3 -0.07506 -13.72080 4 -0.07500 -13.45155 5 -0.07494 -13.18230 6 -0.07487 -12.91305 7 -0.07479 -12.64380 8 -0.07470 -12.37455 9 -0.07460 -12.10530 10 -0.07450 -11.83605 11 -0.07439 -11.56680 12 -0.07427 -11.29755 13 -0.07414 -11.02831 14 -0.07400 -10.75906 15 -0.07385 -10.48982 16 -0.07370 -10.22058 17 -0.07353 -9.95135 18 -0.07336 -9.68213 19 -0.07318 -9.41291 20 -0.07299 -9.14371 21 -0.07278 -8.87451 22 -0.07257 -8.60532 23 -0.07234 -8.33614 24 -0.07210 -8.06698 25 -0.07184 -7.79783 26 -0.07156 -7.52872 27 -0.07125 -7.25965 28 -0.07093 -6.99066 29 -0.07056 -6.72177 30 -0.07015 -6.45296 31 -0.06967 -6.18416 32 -0.06912 -5.91533 33 -0.06846 -5.64644 34 -0.06768 -5.37754 35 -0.06675 -5.10874 36 -0.06564 -4.84020 37 -0.06428 -4.57197 38 -0.06255 -4.30378 39 -0.06033 -4.03563 40 -0.05745 -3.76759 41 -0.05372 -3.49915 42 -0.04904 -3.23025 43 -0.04353 -2.96115 44 -0.03741 -2.69196 45 -0.03097 -2.42274 46 -0.02453 -2.15352 47 -0.01841 -1.88429 48 -0.01292 -1.61506 49 -0.00833 -1.34583 50 -0.00482 -1.07662 51 -0.00240 -0.80743 52 -0.00093 -0.53826 53 -0.00020 -0.26914 54 0.00000 0.00000 55 -0.00014 0.26913 56 -0.00050 0.53829 57 -0.00097 0.80748 58 -0.00151 1.07668 59 -0.00206 1.34589 60 -0.00261 1.61511 61 -0.00314 1.88432 62 -0.00364 2.15354 63 -0.00411 2.42276 64 -0.00454 2.69199 65 -0.00494 2.96122 66 -0.00530 3.23045 67 -0.00564 3.49968 68 -0.00595 3.76892 69 -0.00623 4.03816 70 -0.00649 4.30740 71 -0.00673 4.57665 72 -0.00695 4.84589 73 -0.00715 5.11514 74 -0.00734 5.38438 75 -0.00752 5.65363 76 -0.00768 5.92288 77 -0.00783 6.19213 78 -0.00798 6.46138 79 -0.00811 6.73063 80 -0.00823 6.99988 81 -0.00835 7.26913 82 -0.00845 7.53838 83 -0.00855 7.80763 84 -0.00865 8.07687 85 -0.00874 8.34611 86 -0.00882 8.61534 87 -0.00890 8.88457 88 -0.00897 9.15380 89 -0.00904 9.42303 90 -0.00910 9.69225 91 -0.00916 9.96148 92 -0.00922 10.23071 93 -0.00928 10.49994 94 -0.00933 10.76917 95 -0.00938 11.03840 96 -0.00943 11.30763 97 -0.00948 11.57686 98 -0.00952 11.84609 99 -0.00956 12.11531 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 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 -2.998140 -1.056142 -0.162023 2 6 0 -1.710026 -1.556430 0.036245 3 6 0 -0.634536 -0.676639 0.240928 4 6 0 -0.865846 0.713382 0.231216 5 6 0 -2.160302 1.207149 0.028651 6 6 0 -3.225860 0.324613 -0.161729 7 1 0 -3.828899 -1.743463 -0.317035 8 1 0 -1.541661 -2.631639 0.037843 9 1 0 -2.337400 2.282043 0.016010 10 1 0 -4.231987 0.710835 -0.314812 11 8 0 1.324352 1.259986 -0.547339 12 16 0 2.015448 -0.270077 -0.452247 13 8 0 3.156450 -0.241429 0.464442 14 6 0 0.304978 1.642508 0.383829 15 1 0 0.080149 2.686679 0.086541 16 1 0 0.717612 1.641032 1.410780 17 6 0 0.731334 -1.197171 0.489676 18 1 0 0.973021 -1.147255 1.573960 19 1 0 0.834911 -2.266598 0.229117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427553 1.404495 0.000000 4 C 2.798665 2.429548 1.409170 0.000000 5 C 2.420912 2.800031 2.433451 1.400162 0.000000 6 C 1.399408 2.423896 2.807062 2.423883 1.396612 7 H 1.089312 2.156250 3.413707 3.887976 3.407320 8 H 2.154871 1.088312 2.164750 3.418082 3.888328 9 H 3.407602 3.889459 3.421131 2.161592 1.089459 10 H 2.160540 3.409402 3.895586 3.410140 2.157817 11 O 4.919029 4.180935 2.865157 2.387863 3.532332 12 S 5.083128 3.971459 2.769152 3.120284 4.455373 13 O 6.239807 5.059167 3.822426 4.140643 5.527761 14 C 4.300145 3.796612 2.506302 1.502463 2.528497 15 H 4.852458 4.605565 3.441877 2.193111 2.685513 16 H 4.853377 4.243411 2.927193 2.181569 3.221944 17 C 3.788611 2.508965 1.482710 2.503597 3.788780 18 H 4.334980 3.119412 2.140722 2.940470 4.212946 19 H 4.038622 2.649196 2.165036 3.431161 4.591122 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408193 2.479164 0.000000 9 H 2.156962 4.305833 4.977745 0.000000 10 H 1.088528 2.487180 4.305154 2.483465 0.000000 11 O 4.661335 5.969066 4.868388 3.843226 5.588250 12 S 5.282932 6.028727 4.297695 5.067531 6.325466 13 O 6.437886 7.187623 5.288415 6.062292 7.490197 14 C 3.808056 5.389337 4.668845 2.743439 4.684033 15 H 4.070711 5.921967 5.560318 2.452192 4.760206 16 H 4.444852 5.925447 5.024439 3.418973 5.323670 17 C 4.289468 4.663147 2.725501 4.663305 5.377940 18 H 4.775941 5.195168 3.299496 5.014597 5.840554 19 H 4.832908 4.724731 2.412039 5.549694 5.902070 11 12 13 14 15 11 O 0.000000 12 S 1.681591 0.000000 13 O 2.575758 1.463908 0.000000 14 C 1.432662 2.698650 3.418568 0.000000 15 H 1.996321 3.574644 4.263830 1.108702 0.000000 16 H 2.085080 2.967758 3.222910 1.106751 1.803703 17 C 2.732158 1.842734 2.606774 2.873457 3.958642 18 H 3.227716 2.441641 2.611305 3.105716 4.208168 19 H 3.644068 2.417441 3.089698 3.947895 5.012479 16 17 18 19 16 H 0.000000 17 C 2.983960 0.000000 18 H 2.804711 1.112015 0.000000 19 H 4.084074 1.105574 1.755165 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): 2.4186647 0.6905465 0.5684757 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.03083 0.30217 -0.22922 -0.15383 0.35748 2 1PX 0.01736 0.09430 -0.04622 0.06417 0.04712 3 1PY 0.00841 0.07324 -0.04412 -0.11118 -0.02610 4 1PZ 0.00293 0.01749 -0.00910 0.00796 0.00683 5 2 C 1S 0.06073 0.31983 -0.18967 0.18542 0.29811 6 1PX 0.02466 -0.00467 0.04358 0.16766 -0.10222 7 1PY 0.02584 0.12445 -0.04971 0.00397 0.00081 8 1PZ 0.00382 0.00279 0.00425 0.02922 -0.01818 9 3 C 1S 0.16180 0.36636 -0.05406 0.40521 -0.03684 10 1PX 0.04760 -0.09597 0.09322 0.10714 -0.06889 11 1PY 0.02417 0.05703 0.05539 -0.10272 -0.17204 12 1PZ 0.00141 -0.01476 0.00952 0.02035 -0.02312 13 4 C 1S 0.13836 0.38674 0.06259 -0.00690 -0.39686 14 1PX 0.04660 -0.05870 0.14957 0.11665 -0.00007 15 1PY -0.02644 -0.06624 0.07164 -0.16303 -0.10424 16 1PZ -0.00125 -0.01545 0.00447 0.02400 -0.01485 17 5 C 1S 0.04815 0.32924 -0.11854 -0.29846 -0.26226 18 1PX 0.02385 0.04087 0.06018 0.06627 -0.14617 19 1PY -0.01831 -0.11654 0.06893 0.03518 -0.03612 20 1PZ 0.00207 0.00360 0.00684 0.01320 -0.02760 21 6 C 1S 0.02881 0.30162 -0.21276 -0.33313 0.10968 22 1PX 0.01766 0.11454 -0.04880 -0.04825 -0.04805 23 1PY -0.00431 -0.03868 0.04144 -0.02003 -0.15582 24 1PZ 0.00245 0.01721 -0.00752 -0.00752 -0.01231 25 7 H 1S 0.00656 0.08521 -0.07513 -0.05973 0.15281 26 8 H 1S 0.02073 0.09267 -0.06097 0.09866 0.12771 27 9 H 1S 0.01416 0.09823 -0.02469 -0.12508 -0.12708 28 10 H 1S 0.00589 0.08463 -0.06889 -0.13344 0.04510 29 11 O 1S 0.31774 0.08618 0.59062 -0.22818 0.42037 30 1PX 0.00187 -0.07739 -0.14042 0.01636 0.07707 31 1PY -0.12053 0.02032 -0.01119 -0.02668 -0.08516 32 1PZ 0.09191 0.03501 0.13940 -0.03792 -0.01127 33 12 S 1S 0.57437 -0.15512 -0.07982 0.02131 0.06550 34 1PX 0.06777 -0.12527 -0.19374 -0.13574 -0.07813 35 1PY 0.07004 0.00219 0.11972 -0.10481 0.11896 36 1PZ 0.22920 -0.07450 -0.08513 0.00671 -0.05037 37 1D 0 -0.00931 -0.00273 -0.01269 -0.00170 -0.01380 38 1D+1 0.04579 -0.02904 -0.03551 -0.02837 -0.00880 39 1D-1 -0.00611 0.00176 0.00317 -0.00822 -0.00302 40 1D+2 0.02883 -0.01386 -0.02799 -0.00232 -0.02423 41 1D-2 -0.00626 -0.00058 -0.01606 0.01596 -0.01594 42 13 O 1S 0.47278 -0.25354 -0.32826 -0.18033 -0.13635 43 1PX -0.22971 0.09056 0.09146 0.02325 0.01779 44 1PY 0.00325 0.00328 0.02223 -0.01949 0.02176 45 1PZ -0.15024 0.07442 0.08308 0.04301 0.01409 46 14 C 1S 0.15807 0.18676 0.35684 -0.09998 -0.26154 47 1PX 0.04587 -0.04497 0.11265 -0.03328 0.18873 48 1PY -0.07023 -0.05383 -0.06272 -0.03246 0.00746 49 1PZ -0.03587 -0.02636 -0.10536 0.04686 -0.06638 50 15 H 1S 0.04244 0.07005 0.12982 -0.06351 -0.12511 51 16 H 1S 0.06925 0.06544 0.13100 -0.02713 -0.11041 52 17 C 1S 0.23486 0.08871 -0.00197 0.43909 -0.02211 53 1PX 0.04592 -0.10118 -0.01379 -0.11261 0.00121 54 1PY 0.07173 0.02125 0.03084 0.00933 -0.02650 55 1PZ -0.03331 -0.00534 -0.00203 -0.01549 -0.01503 56 18 H 1S 0.09896 0.02961 -0.00320 0.17469 -0.01940 57 19 H 1S 0.08055 0.03124 -0.01728 0.19317 0.00580 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71688 1 1 C 1S 0.17380 0.28159 0.23897 -0.00888 -0.21957 2 1PX 0.11268 -0.14992 -0.04673 0.16734 0.07835 3 1PY -0.16191 0.06683 -0.05830 -0.23445 0.12278 4 1PZ 0.01465 -0.02221 -0.01073 0.01999 0.01426 5 2 C 1S 0.32158 -0.12992 -0.10621 0.29633 0.15558 6 1PX -0.07376 -0.14013 -0.21372 -0.09785 0.21820 7 1PY -0.00376 -0.06367 0.04065 -0.18418 0.01722 8 1PZ -0.01061 -0.02290 -0.04044 -0.02443 0.02923 9 3 C 1S 0.03629 -0.19469 -0.09652 -0.27787 0.12585 10 1PX -0.16176 0.20055 -0.00629 -0.06075 -0.12295 11 1PY -0.01553 -0.06279 0.26368 -0.21338 -0.12115 12 1PZ -0.02086 0.04049 -0.01695 -0.02688 -0.04767 13 4 C 1S 0.06082 -0.17408 0.25675 -0.08905 -0.17725 14 1PX 0.13169 0.17847 0.07202 -0.16312 0.14164 15 1PY 0.03102 0.14025 -0.00758 0.30774 -0.06519 16 1PZ 0.02319 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0.00000 0.81069 Gross orbital populations: 1 1 1 C 1S 1.10538 2 1PX 1.02017 3 1PY 1.00731 4 1PZ 0.97797 5 2 C 1S 1.10869 6 1PX 0.98624 7 1PY 1.07083 8 1PZ 1.04092 9 3 C 1S 1.08015 10 1PX 0.91837 11 1PY 0.94808 12 1PZ 0.96041 13 4 C 1S 1.10299 14 1PX 0.97870 15 1PY 0.98170 16 1PZ 1.03895 17 5 C 1S 1.10614 18 1PX 0.97080 19 1PY 1.06288 20 1PZ 0.98362 21 6 C 1S 1.10544 22 1PX 1.05417 23 1PY 0.98838 24 1PZ 1.01910 25 7 H 1S 0.85399 26 8 H 1S 0.84607 27 9 H 1S 0.85088 28 10 H 1S 0.84898 29 11 O 1S 1.86895 30 1PX 1.57543 31 1PY 1.51710 32 1PZ 1.60066 33 12 S 1S 1.84000 34 1PX 0.75963 35 1PY 0.76530 36 1PZ 1.05829 37 1D 0 0.08063 38 1D+1 0.07202 39 1D-1 0.03073 40 1D+2 0.06388 41 1D-2 0.10893 42 13 O 1S 1.88471 43 1PX 1.46094 44 1PY 1.69747 45 1PZ 1.65649 46 14 C 1S 1.09755 47 1PX 0.88130 48 1PY 1.04549 49 1PZ 0.99368 50 15 H 1S 0.84572 51 16 H 1S 0.86360 52 17 C 1S 1.13508 53 1PX 1.09193 54 1PY 1.18135 55 1PZ 1.20304 56 18 H 1S 0.79209 57 19 H 1S 0.81069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206677 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907015 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102344 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123436 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167082 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 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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 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.699615 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.018027 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845719 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.863601 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611402 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792092 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810689 Mulliken charges: 1 1 C -0.110839 2 C -0.206677 3 C 0.092985 4 C -0.102344 5 C -0.123436 6 C -0.167082 7 H 0.146014 8 H 0.153932 9 H 0.149115 10 H 0.151022 11 O -0.562147 12 S 1.220602 13 O -0.699615 14 C -0.018027 15 H 0.154281 16 H 0.136399 17 C -0.611402 18 H 0.207908 19 H 0.189311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035175 2 C -0.052745 3 C 0.092985 4 C -0.102344 5 C 0.025679 6 C -0.016061 11 O -0.562147 12 S 1.220602 13 O -0.699615 14 C 0.272653 17 C -0.214183 APT charges: 1 1 C -0.110839 2 C -0.206677 3 C 0.092985 4 C -0.102344 5 C -0.123436 6 C -0.167082 7 H 0.146014 8 H 0.153932 9 H 0.149115 10 H 0.151022 11 O -0.562147 12 S 1.220602 13 O -0.699615 14 C -0.018027 15 H 0.154281 16 H 0.136399 17 C -0.611402 18 H 0.207908 19 H 0.189311 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035175 2 C -0.052745 3 C 0.092985 4 C -0.102344 5 C 0.025679 6 C -0.016061 11 O -0.562147 12 S 1.220602 13 O -0.699615 14 C 0.272653 17 C -0.214183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0449 Y= -0.9988 Z= -0.6135 Tot= 4.2113 N-N= 3.410667755000D+02 E-N=-6.103377781249D+02 KE=-3.436847940808D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159761 -0.937889 2 O -1.112293 -1.079596 3 O -1.071541 -0.938545 4 O -1.004083 -0.990071 5 O -0.982658 -0.936465 6 O -0.916753 -0.876759 7 O -0.870834 -0.846039 8 O -0.806704 -0.727209 9 O -0.787762 -0.760765 10 O -0.716875 -0.689344 11 O -0.653528 -0.585868 12 O -0.621493 -0.559813 13 O -0.610648 -0.550946 14 O -0.586608 -0.584596 15 O -0.563173 -0.500547 16 O -0.544524 -0.497311 17 O -0.535538 -0.492252 18 O -0.527466 -0.491692 19 O -0.518536 -0.446858 20 O -0.494398 -0.437370 21 O -0.476436 -0.434498 22 O -0.468014 -0.421070 23 O -0.456270 -0.360009 24 O -0.448989 -0.416120 25 O -0.406938 -0.292100 26 O -0.399257 -0.282679 27 O -0.366315 -0.388643 28 O -0.359073 -0.383915 29 O -0.326052 -0.275272 30 V -0.005193 -0.252431 31 V -0.002215 -0.275476 32 V 0.010354 -0.147058 33 V 0.030733 -0.158005 34 V 0.044785 -0.116270 35 V 0.083326 -0.234826 36 V 0.112775 -0.148425 37 V 0.123378 -0.197966 38 V 0.133294 -0.196823 39 V 0.156986 -0.230158 40 V 0.164073 -0.217075 41 V 0.168723 -0.170913 42 V 0.173510 -0.205782 43 V 0.175710 -0.223077 44 V 0.183136 -0.228182 45 V 0.190264 -0.240748 46 V 0.195214 -0.245289 47 V 0.199051 -0.258035 48 V 0.204284 -0.250296 49 V 0.207757 -0.123941 50 V 0.209970 -0.213513 51 V 0.213682 -0.148752 52 V 0.215013 -0.226646 53 V 0.217785 -0.228647 54 V 0.221410 -0.192292 55 V 0.230004 -0.123154 56 V 0.234150 -0.106424 57 V 0.266204 -0.030337 Total kinetic energy from orbitals=-3.436847940808D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.395 -5.616 95.097 11.356 -2.436 30.589 This type of calculation cannot be archived. MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 13 minutes 15.7 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 20 15:21:57 2017.