Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16392. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(17,19)) pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=17,102=19/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=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=2,8=2,9=2,10=2,18=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=1,101=17,102=19/23(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=1,101=17,102=19/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.39567 2.0557 0.57715 C -0.90501 1.39105 -0.53594 C -1.41993 0.003 -0.38963 C -0.77523 -0.80088 0.68239 C 0.27063 -0.09695 1.45651 C 0.21671 1.28324 1.58531 H -2.86208 0.14277 -1.95893 H -0.33254 3.13806 0.6001 H -1.19789 1.94027 -1.43285 C -2.40551 -0.44785 -1.17761 C -1.11455 -2.06896 0.95828 H 0.82215 -0.69824 2.17993 H 0.74687 1.78461 2.39561 H -0.64397 -2.65299 1.73542 H -2.82449 -1.44176 -1.09777 H -1.87721 -2.61474 0.42348 S 1.61966 -0.12203 -0.43774 O 1.8845 -1.50996 -0.63234 O 0.79374 0.8155 -1.21515 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 -0.395674 2.055701 0.577145 2 6 0 -0.905007 1.391052 -0.535944 3 6 0 -1.419929 0.003002 -0.389628 4 6 0 -0.775230 -0.800875 0.682388 5 6 0 0.270634 -0.096947 1.456507 6 6 0 0.216709 1.283243 1.585313 7 1 0 -2.862081 0.142774 -1.958926 8 1 0 -0.332535 3.138056 0.600097 9 1 0 -1.197886 1.940272 -1.432847 10 6 0 -2.405511 -0.447849 -1.177611 11 6 0 -1.114553 -2.068965 0.958284 12 1 0 0.822145 -0.698235 2.179930 13 1 0 0.746871 1.784613 2.395611 14 1 0 -0.643968 -2.652993 1.735419 15 1 0 -2.824488 -1.441759 -1.097770 16 1 0 -1.877212 -2.614742 0.423476 17 16 0 1.619662 -0.122030 -0.437735 18 8 0 1.884502 -1.509956 -0.632342 19 8 0 0.793739 0.815498 -1.215152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392891 0.000000 3 C 2.489442 1.487695 0.000000 4 C 2.883603 2.511119 1.486968 0.000000 5 C 2.418912 2.750661 2.505236 1.479394 0.000000 6 C 1.410002 2.401999 2.866704 2.478460 1.387236 7 H 4.021705 2.722722 2.135892 3.495992 4.640749 8 H 1.084438 2.161096 3.462737 3.964584 3.400367 9 H 2.167242 1.091721 2.211476 3.488086 3.828208 10 C 3.658740 2.458619 1.339983 2.498407 3.771401 11 C 4.204156 3.774698 2.490616 1.341384 2.460858 12 H 3.411183 3.837205 3.481560 2.191979 1.090437 13 H 2.164652 3.387862 3.953064 3.454949 2.156151 14 H 4.855414 4.645593 3.488875 2.134583 2.729040 15 H 4.575664 3.467690 2.135787 2.789113 4.232332 16 H 4.902204 4.232264 2.778998 2.138110 3.466942 17 S 3.135933 2.944998 3.042542 2.729655 2.325652 18 O 4.401815 4.025730 3.642419 3.050489 2.994070 19 O 2.482969 1.917896 2.498393 2.945332 2.871229 6 7 8 9 10 6 C 0.000000 7 H 4.831278 0.000000 8 H 2.170864 4.681764 0.000000 9 H 3.397360 2.505455 2.513241 0.000000 10 C 4.184073 1.080622 4.507348 2.688238 0.000000 11 C 3.660973 4.056570 5.277586 4.668879 2.976010 12 H 2.155546 5.604547 4.306540 4.908605 4.664069 13 H 1.090425 5.889156 2.494152 4.296906 5.262064 14 H 4.032028 5.136587 5.909500 5.607390 4.056037 15 H 4.886046 1.803815 5.483365 3.767790 1.081561 16 H 4.574785 3.774878 5.959187 4.965438 2.745543 17 S 2.834747 4.740270 3.939077 3.630691 4.105556 18 O 3.937193 5.198210 5.295109 4.695317 4.453044 19 O 2.897301 3.790881 3.155614 2.297624 3.439863 11 12 13 14 15 11 C 0.000000 12 H 2.668730 0.000000 13 H 4.514518 2.493335 0.000000 14 H 1.080036 2.483577 4.697088 0.000000 15 H 2.746748 4.959242 5.947083 3.774747 0.000000 16 H 1.079602 3.747620 5.489030 1.800985 2.141824 17 S 3.635293 2.796465 3.524897 4.031426 4.682713 18 O 3.440482 3.113899 4.617022 3.647737 4.732427 19 O 4.084792 3.717361 3.738849 4.775280 4.266211 16 17 18 19 16 H 0.000000 17 S 4.379889 0.000000 18 O 4.060270 1.426307 0.000000 19 O 4.646034 1.471559 2.633850 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): 1.2955478 1.1017383 0.9364568 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 349.5583770802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953543358980E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.71D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16840 -1.10721 -1.07129 -1.01436 -0.99007 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74856 -0.71659 Alpha occ. eigenvalues -- -0.63359 -0.60733 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30768 Alpha virt. eigenvalues -- -0.03078 -0.01504 0.02236 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13872 0.15206 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18840 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21168 0.21468 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22840 0.23893 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877257 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021823 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930484 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345795 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005692 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843399 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833276 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856830 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319883 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357983 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832233 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.863386 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838982 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838872 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841046 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830032 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612445 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610852 Mulliken charges: 1 1 C -0.339730 2 C 0.122743 3 C -0.021823 4 C 0.069516 5 C -0.345795 6 C -0.005692 7 H 0.156601 8 H 0.166724 9 H 0.143170 10 C -0.319883 11 C -0.357983 12 H 0.167767 13 H 0.136614 14 H 0.161018 15 H 0.161128 16 H 0.158954 17 S 1.169968 18 O -0.612445 19 O -0.610852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173006 2 C 0.265913 3 C -0.021823 4 C 0.069516 5 C -0.178028 6 C 0.130923 10 C -0.002154 11 C -0.038011 17 S 1.169968 18 O -0.612445 19 O -0.610852 APT charges: 1 1 C -0.339730 2 C 0.122743 3 C -0.021823 4 C 0.069516 5 C -0.345795 6 C -0.005692 7 H 0.156601 8 H 0.166724 9 H 0.143170 10 C -0.319883 11 C -0.357983 12 H 0.167767 13 H 0.136614 14 H 0.161018 15 H 0.161128 16 H 0.158954 17 S 1.169968 18 O -0.612445 19 O -0.610852 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.173006 2 C 0.265913 3 C -0.021823 4 C 0.069516 5 C -0.178028 6 C 0.130923 10 C -0.002154 11 C -0.038011 17 S 1.169968 18 O -0.612445 19 O -0.610852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6179 Y= 1.0775 Z= 1.4849 Tot= 1.9359 N-N= 3.495583770802D+02 E-N=-6.274502853621D+02 KE=-3.453935559697D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.794 -17.960 123.271 17.792 -5.496 75.207 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 -0.000009199 -0.000011868 0.000001239 2 6 0.000016274 0.000001553 -0.000004838 3 6 -0.000003150 0.000012099 0.000003536 4 6 -0.000022288 -0.000019837 0.000000422 5 6 0.000030540 -0.000038446 -0.000002615 6 6 -0.000006064 0.000040885 -0.000001924 7 1 -0.000000048 0.000000214 -0.000000330 8 1 -0.000003433 0.000000163 0.000000456 9 1 0.000005302 -0.000004889 0.000001031 10 6 0.000000709 -0.000000017 0.000003614 11 6 -0.000004410 0.000006470 0.000000269 12 1 -0.000008727 -0.000003565 0.000020028 13 1 -0.000003598 -0.000000822 0.000001900 14 1 -0.000000269 0.000000142 0.000000264 15 1 0.000000472 -0.000000099 0.000000285 16 1 0.000000647 0.000000139 -0.000000694 17 16 0.000025062 0.000027663 -0.000031592 18 8 -0.000009776 -0.000008336 0.000006175 19 8 -0.000008045 -0.000001447 0.000002772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040885 RMS 0.000012583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 17 19 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 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 -0.439779 2.052229 0.597317 2 6 0 -0.929016 1.378742 -0.532241 3 6 0 -1.466734 -0.001353 -0.374116 4 6 0 -0.822588 -0.804241 0.698845 5 6 0 0.235571 -0.102083 1.457927 6 6 0 0.167725 1.284443 1.599408 7 1 0 -2.908251 0.140623 -1.943993 8 1 0 -0.395243 3.135217 0.620625 9 1 0 -1.229589 1.933658 -1.423830 10 6 0 -2.454335 -0.449213 -1.160519 11 6 0 -1.163077 -2.071561 0.975883 12 1 0 0.779911 -0.699792 2.189668 13 1 0 0.687435 1.778907 2.420802 14 1 0 -0.691118 -2.655788 1.751936 15 1 0 -2.878358 -1.440946 -1.076368 16 1 0 -1.927776 -2.616516 0.443490 17 16 0 1.568102 -0.123502 -0.414404 18 8 0 1.834271 -1.511914 -0.616041 19 8 0 0.726624 0.820007 -1.191182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403153 0.000000 3 C 2.493094 1.489565 0.000000 4 C 2.883794 2.508448 1.486875 0.000000 5 C 2.416155 2.740415 2.502873 1.479504 0.000000 6 C 1.400979 2.399096 2.866971 2.480793 1.395376 7 H 4.025649 2.728251 2.136034 3.496763 4.638490 8 H 1.084154 2.167768 3.460588 3.963341 3.402809 9 H 2.173222 1.092340 2.214137 3.488193 3.820400 10 C 3.661370 2.462265 1.339538 2.499175 3.769927 11 C 4.203821 3.772772 2.490073 1.341187 2.463215 12 H 3.405414 3.827470 3.479687 2.191225 1.090416 13 H 2.161114 3.390208 3.952384 3.452240 2.160887 14 H 4.854044 4.642359 3.488224 2.134131 2.732509 15 H 4.577135 3.470828 2.135011 2.789796 4.232229 16 H 4.902548 4.232216 2.778510 2.137987 3.468649 17 S 3.128733 2.916543 3.037560 2.723624 2.298199 18 O 4.398483 3.999834 3.638263 3.047725 2.974022 19 O 2.465277 1.867493 2.480533 2.934355 2.847658 6 7 8 9 10 6 C 0.000000 7 H 4.829663 0.000000 8 H 2.168021 4.675475 0.000000 9 H 3.393219 2.510667 2.513896 0.000000 10 C 4.183056 1.080638 4.501163 2.692101 0.000000 11 C 3.663684 4.057717 5.275065 4.669563 2.977175 12 H 2.158788 5.603213 4.306992 4.902093 4.663356 13 H 1.090542 5.887646 2.500481 4.298852 5.259382 14 H 4.035629 5.137654 5.907889 5.607001 4.057130 15 H 4.885299 1.804170 5.476031 3.771886 1.081856 16 H 4.576544 3.776669 5.955037 4.967740 2.747237 17 S 2.828216 4.737842 3.942748 3.616342 4.103995 18 O 3.937665 5.194791 5.300557 4.680997 4.451734 19 O 2.883654 3.773672 3.146653 2.262987 3.424961 11 12 13 14 15 11 C 0.000000 12 H 2.670248 0.000000 13 H 4.509799 2.491169 0.000000 14 H 1.079966 2.486254 4.691942 0.000000 15 H 2.748017 4.959762 5.942435 3.776131 0.000000 16 H 1.079436 3.748938 5.483506 1.800804 2.143721 17 S 3.631414 2.781105 3.526064 4.026112 4.684534 18 O 3.439698 3.105354 4.622462 3.646005 4.735590 19 O 4.077781 3.707125 3.737306 4.770020 4.256875 16 17 18 19 16 H 0.000000 17 S 4.378614 0.000000 18 O 4.061496 1.428002 0.000000 19 O 4.639793 1.483806 2.644906 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): 1.2979083 1.1074574 0.9394764 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 349.8912160209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.090612 -0.004599 0.031548 Rot= 1.000000 -0.000007 0.000038 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907735264786E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.12D-06 Max=9.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.88D-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 0.001036728 -0.000026694 0.001267899 2 6 0.005375956 -0.002570436 -0.003269285 3 6 0.000016224 -0.000337561 -0.000208532 4 6 -0.000002123 -0.000211041 0.000054924 5 6 0.002898364 -0.001077430 -0.003508533 6 6 -0.000264583 0.001401017 -0.000539516 7 1 0.000028262 0.000002152 -0.000020142 8 1 -0.000320575 -0.000081070 0.000072557 9 1 0.000176346 -0.000037091 -0.000099281 10 6 -0.000150153 0.000215800 0.000120762 11 6 -0.000121164 -0.000004403 0.000182077 12 1 0.000050442 0.000022069 -0.000072409 13 1 -0.000282757 -0.000109177 0.000125374 14 1 0.000010950 -0.000006294 0.000000229 15 1 -0.000085624 0.000064654 0.000067806 16 1 -0.000037816 0.000007134 0.000047196 17 16 -0.001600719 0.000071366 0.004275115 18 8 -0.000652223 0.000018532 -0.000072602 19 8 -0.006075535 0.002658475 0.001576360 ------------------------------------------------------------------- Cartesian Forces: Max 0.006075535 RMS 0.001575274 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 = 0.000006232 at pt 44 Maximum DWI gradient std dev = 0.035539388 at pt 38 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 0.30506 # 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 -0.435720 2.051545 0.601773 2 6 0 -0.905195 1.368264 -0.545493 3 6 0 -1.466520 -0.002997 -0.374715 4 6 0 -0.822753 -0.804962 0.699132 5 6 0 0.248046 -0.105338 1.442687 6 6 0 0.166621 1.289034 1.597050 7 1 0 -2.906867 0.140665 -1.945539 8 1 0 -0.411673 3.134773 0.624762 9 1 0 -1.218128 1.930763 -1.429142 10 6 0 -2.455183 -0.448417 -1.160189 11 6 0 -1.163705 -2.071798 0.976601 12 1 0 0.783077 -0.698685 2.184843 13 1 0 0.674811 1.775182 2.430344 14 1 0 -0.690489 -2.656212 1.751665 15 1 0 -2.883092 -1.438480 -1.072731 16 1 0 -1.929694 -2.616281 0.445905 17 16 0 1.565307 -0.123033 -0.407616 18 8 0 1.832202 -1.512102 -0.616303 19 8 0 0.707106 0.828213 -1.185726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415451 0.000000 3 C 2.497444 1.491512 0.000000 4 C 2.884252 2.505753 1.486853 0.000000 5 C 2.413880 2.730261 2.500632 1.479513 0.000000 6 C 1.390975 2.396989 2.867813 2.483935 1.405251 7 H 4.030736 2.733829 2.136054 3.497432 4.636170 8 H 1.083738 2.175687 3.457927 3.961821 3.406251 9 H 2.179764 1.093238 2.216516 3.488562 3.813500 10 C 3.665045 2.465897 1.338963 2.499806 3.768304 11 C 4.203857 3.770627 2.489516 1.340937 2.465206 12 H 3.399315 3.818020 3.477931 2.190279 1.090465 13 H 2.157156 3.393759 3.951655 3.449193 2.166552 14 H 4.852848 4.638905 3.487588 2.133647 2.735557 15 H 4.579725 3.473885 2.134131 2.790312 4.231858 16 H 4.903555 4.231911 2.777985 2.137830 3.470008 17 S 3.122782 2.889006 3.034380 2.718960 2.271367 18 O 4.396221 3.974275 3.635564 3.046178 2.954315 19 O 2.449030 1.816884 2.464406 2.925820 2.826802 6 7 8 9 10 6 C 0.000000 7 H 4.828562 0.000000 8 H 2.164837 4.668739 0.000000 9 H 3.389275 2.514549 2.513669 0.000000 10 C 4.182697 1.080653 4.494578 2.695021 0.000000 11 C 3.667412 4.058634 5.272354 4.670231 2.978113 12 H 2.162532 5.601808 4.307746 4.896908 4.662424 13 H 1.090402 5.886290 2.507800 4.301518 5.256727 14 H 4.040236 5.138499 5.906196 5.606807 4.058005 15 H 4.885469 1.804455 5.468459 3.775042 1.082119 16 H 4.579427 3.778177 5.950714 4.969682 2.748693 17 S 2.822931 4.736568 3.948107 3.606813 4.103240 18 O 3.939474 5.192040 5.307416 4.671032 4.450720 19 O 2.871989 3.756440 3.138431 2.231903 3.410353 11 12 13 14 15 11 C 0.000000 12 H 2.671188 0.000000 13 H 4.504748 2.488375 0.000000 14 H 1.079906 2.488162 4.686352 0.000000 15 H 2.749027 4.959827 5.937830 3.777247 0.000000 16 H 1.079277 3.749693 5.477808 1.800620 2.145330 17 S 3.627843 2.768411 3.528486 4.020958 4.686260 18 O 3.438904 3.099795 4.629022 3.644205 4.737905 19 O 4.072550 3.701071 3.738148 4.766840 4.247375 16 17 18 19 16 H 0.000000 17 S 4.377192 0.000000 18 O 4.061940 1.429789 0.000000 19 O 4.634595 1.498944 2.658413 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): 1.2996257 1.1125169 0.9419959 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 350.1681326290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000203 -0.000031 0.000093 Rot= 1.000000 -0.000020 0.000045 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754513791082E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-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 0.002049801 -0.000092819 0.002281308 2 6 0.012138130 -0.005481025 -0.006919998 3 6 0.000030230 -0.000799727 -0.000344971 4 6 -0.000121658 -0.000391260 0.000140212 5 6 0.006400807 -0.001873801 -0.007839843 6 6 -0.000414784 0.002485855 -0.000958738 7 1 0.000065159 -0.000000527 -0.000057837 8 1 -0.000727113 -0.000102983 0.000170324 9 1 0.000439583 -0.000117943 -0.000189153 10 6 -0.000399396 0.000410786 0.000204472 11 6 -0.000282155 -0.000079352 0.000380201 12 1 0.000145394 0.000058303 -0.000227500 13 1 -0.000600371 -0.000214165 0.000353813 14 1 0.000030775 -0.000022787 -0.000008790 15 1 -0.000197658 0.000120400 0.000147993 16 1 -0.000088386 0.000009541 0.000098323 17 16 -0.003583735 0.000326256 0.009613727 18 8 -0.001408448 -0.000120420 -0.000187873 19 8 -0.013476176 0.005885669 0.003344329 ------------------------------------------------------------------- Cartesian Forces: Max 0.013476176 RMS 0.003468659 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 = 0.000004249 at pt 70 Maximum DWI gradient std dev = 0.011243946 at pt 67 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 = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 0.61009 # 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 -0.431743 2.051115 0.606221 2 6 0 -0.881569 1.357711 -0.558742 3 6 0 -1.466514 -0.004551 -0.375232 4 6 0 -0.823105 -0.805645 0.699448 5 6 0 0.260449 -0.108741 1.427424 6 6 0 0.165721 1.293705 1.595036 7 1 0 -2.905469 0.140685 -1.947032 8 1 0 -0.428708 3.134178 0.628841 9 1 0 -1.208333 1.928174 -1.433581 10 6 0 -2.456014 -0.447673 -1.159853 11 6 0 -1.164279 -2.072021 0.977313 12 1 0 0.786355 -0.697622 2.179823 13 1 0 0.661724 1.771078 2.440249 14 1 0 -0.689776 -2.656700 1.751339 15 1 0 -2.887642 -1.436097 -1.069391 16 1 0 -1.931543 -2.616064 0.448196 17 16 0 1.562763 -0.122763 -0.400561 18 8 0 1.830188 -1.512450 -0.616595 19 8 0 0.687524 0.836857 -1.181133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428388 0.000000 3 C 2.501952 1.493852 0.000000 4 C 2.884949 2.503311 1.486830 0.000000 5 C 2.412153 2.720210 2.498565 1.479768 0.000000 6 C 1.381444 2.395762 2.869079 2.487393 1.415600 7 H 4.035860 2.739465 2.135940 3.497947 4.633811 8 H 1.083304 2.184324 3.454971 3.960144 3.410161 9 H 2.186092 1.094324 2.218599 3.488836 3.806796 10 C 3.668873 2.469741 1.338319 2.500307 3.766703 11 C 4.204113 3.768615 2.489008 1.340641 2.467168 12 H 3.393456 3.808688 3.476216 2.189416 1.090625 13 H 2.153543 3.398025 3.950847 3.445955 2.172685 14 H 4.851948 4.635597 3.487051 2.133227 2.738602 15 H 4.582550 3.477133 2.133257 2.790802 4.231600 16 H 4.904786 4.231697 2.777461 2.137611 3.471366 17 S 3.117275 2.862094 3.031688 2.714537 2.244492 18 O 4.394383 3.949025 3.633216 3.044914 2.934705 19 O 2.433478 1.766554 2.448943 2.918286 2.807333 6 7 8 9 10 6 C 0.000000 7 H 4.827826 0.000000 8 H 2.161995 4.661594 0.000000 9 H 3.385719 2.517740 2.513134 0.000000 10 C 4.182739 1.080660 4.487655 2.697458 0.000000 11 C 3.671321 4.059508 5.269441 4.670751 2.979021 12 H 2.166229 5.600291 4.308668 4.891858 4.661423 13 H 1.090087 5.884835 2.515608 4.304457 5.253940 14 H 4.044997 5.139319 5.904441 5.606575 4.058871 15 H 4.886104 1.804664 5.460564 3.777701 1.082344 16 H 4.582581 3.779592 5.946127 4.971339 2.750057 17 S 2.817892 4.735617 3.953896 3.598951 4.102762 18 O 3.941608 5.189350 5.314591 4.662399 4.449764 19 O 2.861487 3.739098 3.130442 2.202040 3.395924 11 12 13 14 15 11 C 0.000000 12 H 2.672073 0.000000 13 H 4.499320 2.485525 0.000000 14 H 1.079869 2.490090 4.680424 0.000000 15 H 2.750160 4.959939 5.933089 3.778493 0.000000 16 H 1.079186 3.750456 5.471775 1.800505 2.146979 17 S 3.624210 2.755296 3.531106 4.015650 4.688100 18 O 3.438094 3.094105 4.635856 3.642340 4.740123 19 O 4.068124 3.696001 3.740033 4.764587 4.237997 16 17 18 19 16 H 0.000000 17 S 4.375741 0.000000 18 O 4.062310 1.431578 0.000000 19 O 4.629999 1.515324 2.672756 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): 1.3011218 1.1172847 0.9443081 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 350.4255507785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000227 -0.000035 0.000099 Rot= 1.000000 -0.000026 0.000044 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.483604397499E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 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=9.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002945430 -0.000104625 0.003179335 2 6 0.018865377 -0.008382106 -0.010472710 3 6 -0.000051741 -0.001203485 -0.000426807 4 6 -0.000358881 -0.000576273 0.000219454 5 6 0.009976706 -0.002684704 -0.012254495 6 6 -0.000450209 0.003511924 -0.001211612 7 1 0.000103234 -0.000003271 -0.000094357 8 1 -0.001179831 -0.000128078 0.000265619 9 1 0.000615896 -0.000180987 -0.000245516 10 6 -0.000662403 0.000591366 0.000302164 11 6 -0.000433986 -0.000144201 0.000597552 12 1 0.000238059 0.000079920 -0.000359803 13 1 -0.000947645 -0.000338165 0.000619035 14 1 0.000054461 -0.000041709 -0.000020442 15 1 -0.000304457 0.000178728 0.000218889 16 1 -0.000137928 0.000014098 0.000150665 17 16 -0.005212539 0.000420871 0.015441244 18 8 -0.002187691 -0.000394375 -0.000336440 19 8 -0.020871850 0.009385072 0.004428226 ------------------------------------------------------------------- Cartesian Forces: Max 0.020871850 RMS 0.005375510 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 = 0.000004335 at pt 26 Maximum DWI gradient std dev = 0.006969283 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 0.91515 # 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 -0.428036 2.050831 0.610307 2 6 0 -0.858018 1.347221 -0.571800 3 6 0 -1.466609 -0.006038 -0.375709 4 6 0 -0.823605 -0.806335 0.699710 5 6 0 0.272989 -0.112101 1.412001 6 6 0 0.165093 1.298102 1.593418 7 1 0 -2.903949 0.140696 -1.948538 8 1 0 -0.446621 3.133304 0.632871 9 1 0 -1.199716 1.925659 -1.437298 10 6 0 -2.456866 -0.446930 -1.159475 11 6 0 -1.164828 -2.072222 0.978082 12 1 0 0.790037 -0.696653 2.174378 13 1 0 0.647922 1.766458 2.450623 14 1 0 -0.688932 -2.657299 1.750936 15 1 0 -2.892262 -1.433614 -1.066142 16 1 0 -1.933538 -2.615773 0.450574 17 16 0 1.560377 -0.122570 -0.393165 18 8 0 1.828106 -1.512892 -0.616939 19 8 0 0.667978 0.845750 -1.177323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441293 0.000000 3 C 2.506306 1.496712 0.000000 4 C 2.885804 2.501145 1.486760 0.000000 5 C 2.410897 2.710030 2.496669 1.480486 0.000000 6 C 1.372921 2.395274 2.870661 2.490962 1.425912 7 H 4.040600 2.745351 2.135713 3.498274 4.631422 8 H 1.082867 2.193301 3.451533 3.958199 3.414313 9 H 2.191768 1.095644 2.220283 3.488847 3.799978 10 C 3.672477 2.473996 1.337641 2.500657 3.765197 11 C 4.204485 3.766810 2.488561 1.340297 2.469348 12 H 3.388022 3.799342 3.474528 2.188725 1.090990 13 H 2.150655 3.402742 3.949827 3.442434 2.179058 14 H 4.851350 4.632480 3.486629 2.132905 2.741935 15 H 4.585220 3.480743 2.132407 2.791246 4.231596 16 H 4.906042 4.231703 2.776955 2.137309 3.472965 17 S 3.111979 2.835635 3.029278 2.710217 2.217228 18 O 4.392771 3.923971 3.630971 3.043741 2.914997 19 O 2.418489 1.716623 2.434047 2.911607 2.788924 6 7 8 9 10 6 C 0.000000 7 H 4.827428 0.000000 8 H 2.159818 4.653799 0.000000 9 H 3.382569 2.520292 2.512202 0.000000 10 C 4.183088 1.080652 4.480141 2.699405 0.000000 11 C 3.675107 4.060376 5.266165 4.671010 2.979948 12 H 2.169589 5.598672 4.309773 4.886701 4.660399 13 H 1.089625 5.883155 2.523988 4.307557 5.250867 14 H 4.049613 5.140154 5.902531 5.606179 4.059780 15 H 4.887018 1.804775 5.452022 3.779839 1.082509 16 H 4.585713 3.780946 5.941047 4.972641 2.751365 17 S 2.812763 4.734839 3.959988 3.592154 4.102521 18 O 3.943727 5.186508 5.321987 4.654496 4.448776 19 O 2.852109 3.721631 3.122825 2.173033 3.381714 11 12 13 14 15 11 C 0.000000 12 H 2.672978 0.000000 13 H 4.493318 2.482625 0.000000 14 H 1.079859 2.492145 4.674010 0.000000 15 H 2.751491 4.960182 5.927984 3.779946 0.000000 16 H 1.079179 3.751318 5.465170 1.800475 2.148738 17 S 3.620525 2.741399 3.533855 4.010163 4.690173 18 O 3.437237 3.087926 4.642943 3.640327 4.742357 19 O 4.064420 3.691586 3.743007 4.763114 4.228849 16 17 18 19 16 H 0.000000 17 S 4.374402 0.000000 18 O 4.062745 1.433440 0.000000 19 O 4.626021 1.532620 2.687587 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): 1.3025175 1.1218318 0.9464801 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 350.6720634150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000252 -0.000042 0.000106 Rot= 1.000000 -0.000031 0.000043 -0.000043 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106406710972E-02 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0000 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=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-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 0.003468250 -0.000081206 0.003603184 2 6 0.024157862 -0.010620691 -0.013151070 3 6 -0.000098306 -0.001498665 -0.000508023 4 6 -0.000574725 -0.000744569 0.000194463 5 6 0.013066188 -0.003277347 -0.016024140 6 6 -0.000303364 0.004064218 -0.001207045 7 1 0.000144802 -0.000003018 -0.000128104 8 1 -0.001598915 -0.000175464 0.000337257 9 1 0.000708725 -0.000232866 -0.000265529 10 6 -0.000911258 0.000776581 0.000426477 11 6 -0.000549471 -0.000174733 0.000853042 12 1 0.000357555 0.000087738 -0.000516104 13 1 -0.001271912 -0.000472970 0.000859682 14 1 0.000083225 -0.000062542 -0.000035558 15 1 -0.000409938 0.000239792 0.000283106 16 1 -0.000194721 0.000028894 0.000212899 17 16 -0.006439439 0.000474701 0.020957906 18 8 -0.002966631 -0.000605571 -0.000530706 19 8 -0.026667929 0.012277717 0.004638264 ------------------------------------------------------------------- Cartesian Forces: Max 0.026667929 RMS 0.006929909 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 = 0.000008484 at pt 27 Maximum DWI gradient std dev = 0.005787734 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.22022 # 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 -0.424691 2.050599 0.613834 2 6 0 -0.834627 1.336918 -0.584516 3 6 0 -1.466694 -0.007483 -0.376199 4 6 0 -0.824169 -0.807059 0.699838 5 6 0 0.285872 -0.115301 1.396213 6 6 0 0.164776 1.301992 1.592172 7 1 0 -2.902219 0.140729 -1.950122 8 1 0 -0.465607 3.131990 0.636839 9 1 0 -1.191997 1.923086 -1.440423 10 6 0 -2.457780 -0.446133 -1.159027 11 6 0 -1.165364 -2.072383 0.978973 12 1 0 0.794589 -0.695850 2.168023 13 1 0 0.633224 1.761140 2.461510 14 1 0 -0.687887 -2.658030 1.750434 15 1 0 -2.897222 -1.430858 -1.062779 16 1 0 -1.935879 -2.615301 0.453288 17 16 0 1.558042 -0.122382 -0.385273 18 8 0 1.825848 -1.513342 -0.617373 19 8 0 0.648626 0.854732 -1.174313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453764 0.000000 3 C 2.510306 1.500106 0.000000 4 C 2.886726 2.499263 1.486613 0.000000 5 C 2.410008 2.699583 2.494907 1.481776 0.000000 6 C 1.365660 2.395412 2.872439 2.494467 1.435891 7 H 4.044702 2.751487 2.135399 3.498411 4.628977 8 H 1.082409 2.202310 3.447422 3.955837 3.418518 9 H 2.196586 1.097216 2.221515 3.488511 3.792839 10 C 3.675617 2.478701 1.336968 2.500866 3.763818 11 C 4.204867 3.765265 2.488193 1.339916 2.471912 12 H 3.383065 3.789850 3.472797 2.188221 1.091568 13 H 2.148692 3.407760 3.948453 3.438478 2.185530 14 H 4.851012 4.629593 3.486331 2.132702 2.745752 15 H 4.587481 3.484769 2.131618 2.791683 4.231952 16 H 4.907146 4.232000 2.776490 2.136919 3.474951 17 S 3.106653 2.809648 3.026931 2.705767 2.189100 18 O 4.391181 3.899127 3.628582 3.042445 2.894922 19 O 2.404076 1.667455 2.419707 2.905705 2.771310 6 7 8 9 10 6 C 0.000000 7 H 4.827300 0.000000 8 H 2.158456 4.645114 0.000000 9 H 3.379826 2.522191 2.510799 0.000000 10 C 4.183639 1.080631 4.471784 2.700850 0.000000 11 C 3.678545 4.061296 5.262339 4.670970 2.980952 12 H 2.172474 5.596907 4.311030 4.881213 4.659348 13 H 1.089041 5.881120 2.532998 4.310770 5.247347 14 H 4.053869 5.141053 5.900325 5.605562 4.060785 15 H 4.888053 1.804796 5.442521 3.781448 1.082615 16 H 4.588572 3.782313 5.935212 4.973576 2.752676 17 S 2.807191 4.734121 3.966208 3.586084 4.102479 18 O 3.945549 5.183318 5.329439 4.646918 4.447673 19 O 2.843870 3.704076 3.115718 2.144783 3.367824 11 12 13 14 15 11 C 0.000000 12 H 2.673967 0.000000 13 H 4.486506 2.479713 0.000000 14 H 1.079870 2.494447 4.666908 0.000000 15 H 2.753114 4.960624 5.922289 3.781703 0.000000 16 H 1.079258 3.752342 5.457699 1.800527 2.150708 17 S 3.616713 2.725994 3.536540 4.004366 4.692600 18 O 3.436306 3.080620 4.650173 3.638089 4.744743 19 O 4.061429 3.687387 3.747136 4.762343 4.220118 16 17 18 19 16 H 0.000000 17 S 4.373249 0.000000 18 O 4.063400 1.435395 0.000000 19 O 4.622757 1.550604 2.702556 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): 1.3039333 1.1262242 0.9485686 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 350.9147895736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000276 -0.000051 0.000110 Rot= 1.000000 -0.000036 0.000041 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346154359056E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-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=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=5.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.15D-07 Max=9.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.77D-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 0.003514268 -0.000121794 0.003437824 2 6 0.026980934 -0.011728158 -0.014411171 3 6 -0.000036932 -0.001660747 -0.000606220 4 6 -0.000663617 -0.000883675 0.000028304 5 6 0.015321212 -0.003492383 -0.018724002 6 6 -0.000010304 0.003949205 -0.001026887 7 1 0.000187054 0.000001594 -0.000157197 8 1 -0.001923872 -0.000245544 0.000377212 9 1 0.000721782 -0.000270131 -0.000254573 10 6 -0.001132529 0.000974101 0.000571310 11 6 -0.000619386 -0.000151276 0.001145306 12 1 0.000508787 0.000076630 -0.000694142 13 1 -0.001530404 -0.000607760 0.001033112 14 1 0.000116484 -0.000082184 -0.000052830 15 1 -0.000510937 0.000302854 0.000342070 16 1 -0.000260567 0.000057097 0.000289801 17 16 -0.007276459 0.000625772 0.025547381 18 8 -0.003726195 -0.000632939 -0.000771612 19 8 -0.029659320 0.013889336 0.003926315 ------------------------------------------------------------------- Cartesian Forces: Max 0.029659320 RMS 0.007879436 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 = 0.000010608 at pt 28 Maximum DWI gradient std dev = 0.004917012 at pt 25 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52528 # 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 -0.421748 2.050301 0.616737 2 6 0 -0.811684 1.326938 -0.596752 3 6 0 -1.466679 -0.008907 -0.376750 4 6 0 -0.824694 -0.807841 0.699757 5 6 0 0.299356 -0.118296 1.379755 6 6 0 0.164771 1.305228 1.591207 7 1 0 -2.900198 0.140828 -1.951842 8 1 0 -0.485923 3.130049 0.640796 9 1 0 -1.185071 1.920416 -1.443058 10 6 0 -2.458799 -0.445221 -1.158481 11 6 0 -1.165901 -2.072479 0.980062 12 1 0 0.800468 -0.695294 2.160269 13 1 0 0.617391 1.754884 2.472956 14 1 0 -0.686556 -2.658897 1.749809 15 1 0 -2.902794 -1.427649 -1.059097 16 1 0 -1.938781 -2.614524 0.456644 17 16 0 1.555669 -0.122138 -0.376668 18 8 0 1.823275 -1.513704 -0.617941 19 8 0 0.629752 0.863624 -1.172237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465558 0.000000 3 C 2.513809 1.503961 0.000000 4 C 2.887600 2.497676 1.486374 0.000000 5 C 2.409357 2.688808 2.493222 1.483698 0.000000 6 C 1.359680 2.396059 2.874271 2.497756 1.445422 7 H 4.048012 2.757719 2.135021 3.498381 4.626428 8 H 1.081921 2.211076 3.442430 3.952875 3.422641 9 H 2.200521 1.099031 2.222297 3.487824 3.785254 10 C 3.678125 2.483762 1.336329 2.500968 3.762571 11 C 4.205126 3.764020 2.487918 1.339515 2.474988 12 H 3.378549 3.780162 3.470958 2.187902 1.092356 13 H 2.147703 3.412990 3.946533 3.433861 2.192039 14 H 4.850827 4.626974 3.486157 2.132627 2.750203 15 H 4.589133 3.489162 2.130928 2.792172 4.232750 16 H 4.907913 4.232625 2.776088 2.136445 3.477434 17 S 3.101052 2.784352 3.024468 2.700927 2.159481 18 O 4.389384 3.874623 3.625794 3.040775 2.874070 19 O 2.390457 1.619747 2.406061 2.900616 2.754268 6 7 8 9 10 6 C 0.000000 7 H 4.827324 0.000000 8 H 2.157928 4.635293 0.000000 9 H 3.377469 2.523381 2.508878 0.000000 10 C 4.184253 1.080606 4.462308 2.701778 0.000000 11 C 3.681452 4.062337 5.257734 4.670663 2.982100 12 H 2.174864 5.594952 4.312407 4.875272 4.658268 13 H 1.088364 5.878558 2.542674 4.314098 5.243161 14 H 4.057610 5.142071 5.897632 5.604733 4.061940 15 H 4.889037 1.804750 5.431714 3.782530 1.082670 16 H 4.590928 3.783794 5.928308 4.974196 2.754074 17 S 2.800803 4.733400 3.972411 3.580624 4.102629 18 O 3.946815 5.179572 5.336783 4.639412 4.446346 19 O 2.836872 3.686565 3.109421 2.117484 3.354461 11 12 13 14 15 11 C 0.000000 12 H 2.675095 0.000000 13 H 4.478568 2.476825 0.000000 14 H 1.079893 2.497089 4.658828 0.000000 15 H 2.755135 4.961331 5.915709 3.783865 0.000000 16 H 1.079409 3.753568 5.448968 1.800642 2.153012 17 S 3.612684 2.708299 3.538917 3.998078 4.695525 18 O 3.435260 3.071544 4.657410 3.635513 4.747394 19 O 4.059244 3.683065 3.752590 4.762265 4.212079 16 17 18 19 16 H 0.000000 17 S 4.372365 0.000000 18 O 4.064431 1.437457 0.000000 19 O 4.620403 1.569069 2.717247 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): 1.3054925 1.1305117 0.9506177 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 351.1588075943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000303 -0.000063 0.000113 Rot= 1.000000 -0.000041 0.000037 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.832336757173E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-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 0.003131232 -0.000290254 0.002837799 2 6 0.026769575 -0.011521223 -0.014101962 3 6 0.000133638 -0.001691869 -0.000713066 4 6 -0.000554148 -0.000981489 -0.000264164 5 6 0.016589156 -0.003341142 -0.020207377 6 6 0.000334746 0.003230207 -0.000825297 7 1 0.000223605 0.000011255 -0.000178349 8 1 -0.002117988 -0.000332271 0.000390134 9 1 0.000657052 -0.000283040 -0.000220228 10 6 -0.001320446 0.001182557 0.000722945 11 6 -0.000645447 -0.000062382 0.001462724 12 1 0.000676548 0.000047071 -0.000875753 13 1 -0.001695954 -0.000733065 0.001113504 14 1 0.000152436 -0.000096275 -0.000069524 15 1 -0.000599428 0.000363957 0.000393697 16 1 -0.000332649 0.000097699 0.000381802 17 16 -0.007684856 0.000918491 0.028877122 18 8 -0.004456270 -0.000428352 -0.001047569 19 8 -0.029260803 0.013910125 0.002323561 ------------------------------------------------------------------- Cartesian Forces: Max 0.029260803 RMS 0.008127571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011148 at pt 19 Maximum DWI gradient std dev = 0.004631975 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 = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 1.83031 # 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 -0.419250 2.049796 0.619038 2 6 0 -0.789749 1.317482 -0.608339 3 6 0 -1.466488 -0.010333 -0.377404 4 6 0 -0.825043 -0.808710 0.699376 5 6 0 0.313773 -0.121092 1.362209 6 6 0 0.165068 1.307680 1.590376 7 1 0 -2.897822 0.141055 -1.953750 8 1 0 -0.507905 3.127257 0.644888 9 1 0 -1.179037 1.917707 -1.445268 10 6 0 -2.459986 -0.444110 -1.157793 11 6 0 -1.166451 -2.072464 0.981452 12 1 0 0.808177 -0.695090 2.150574 13 1 0 0.600111 1.747337 2.485006 14 1 0 -0.684814 -2.659893 1.749033 15 1 0 -2.909275 -1.423782 -1.054878 16 1 0 -1.942519 -2.613280 0.461057 17 16 0 1.553195 -0.121769 -0.367035 18 8 0 1.820188 -1.513870 -0.618706 19 8 0 0.611828 0.872198 -1.171397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476485 0.000000 3 C 2.516691 1.508111 0.000000 4 C 2.888282 2.496408 1.486039 0.000000 5 C 2.408813 2.677744 2.491556 1.486294 0.000000 6 C 1.354866 2.397107 2.875985 2.500661 1.454497 7 H 4.050413 2.763708 2.134597 3.498220 4.623705 8 H 1.081411 2.219302 3.436339 3.949098 3.426583 9 H 2.203652 1.101029 2.222678 3.486855 3.777183 10 C 3.679850 2.488935 1.335743 2.501009 3.761448 11 C 4.205078 3.763121 2.487750 1.339105 2.478688 12 H 3.374400 3.770333 3.468957 2.187760 1.093356 13 H 2.147653 3.418373 3.943808 3.428252 2.198565 14 H 4.850627 4.624687 3.486104 2.132680 2.755417 15 H 4.589986 3.493754 2.130363 2.792802 4.234071 16 H 4.908114 4.233601 2.775780 2.135889 3.480508 17 S 3.094927 2.760264 3.021756 2.695392 2.127546 18 O 4.387118 3.850770 3.622304 3.038394 2.851867 19 O 2.378133 1.574716 2.393467 2.896523 2.737631 6 7 8 9 10 6 C 0.000000 7 H 4.827332 0.000000 8 H 2.158170 4.624070 0.000000 9 H 3.375483 2.523741 2.506428 0.000000 10 C 4.184747 1.080586 4.451397 2.702157 0.000000 11 C 3.683627 4.063585 5.252052 4.670182 2.983478 12 H 2.176810 5.592766 4.313873 4.868861 4.657163 13 H 1.087622 5.875222 2.553020 4.317574 5.237997 14 H 4.060679 5.143279 5.894195 5.603770 4.063320 15 H 4.889769 1.804666 5.419201 3.783078 1.082687 16 H 4.592517 3.785532 5.919938 4.974618 2.755675 17 S 2.793149 4.732683 3.978479 3.575911 4.103026 18 O 3.947229 5.175010 5.343851 4.631876 4.444647 19 O 2.831366 3.669371 3.104511 2.091720 3.341989 11 12 13 14 15 11 C 0.000000 12 H 2.676408 0.000000 13 H 4.469037 2.473982 0.000000 14 H 1.079920 2.500142 4.649341 0.000000 15 H 2.757692 4.962395 5.907840 3.786570 0.000000 16 H 1.079618 3.755030 5.438411 1.800799 2.155824 17 S 3.608338 2.687397 3.540631 3.991053 4.699150 18 O 3.434028 3.059980 4.664450 3.632436 4.750388 19 O 4.058087 3.678374 3.759693 4.762968 4.205148 16 17 18 19 16 H 0.000000 17 S 4.371885 0.000000 18 O 4.066025 1.439642 0.000000 19 O 4.619324 1.587810 2.731102 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): 1.3073297 1.1347180 0.9526575 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 351.4064620334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000337 -0.000077 0.000118 Rot= 1.000000 -0.000048 0.000031 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130873403336E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.36D-09 Max=4.56D-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 0.002418710 -0.000592239 0.002056659 2 6 0.023476095 -0.010053224 -0.012384804 3 6 0.000361346 -0.001610775 -0.000807677 4 6 -0.000216032 -0.001033929 -0.000649248 5 6 0.016816384 -0.002936065 -0.020453202 6 6 0.000637923 0.002088718 -0.000735775 7 1 0.000245746 0.000026391 -0.000186532 8 1 -0.002160552 -0.000423978 0.000388906 9 1 0.000519466 -0.000261799 -0.000170596 10 6 -0.001474915 0.001388965 0.000867415 11 6 -0.000632043 0.000098937 0.001790948 12 1 0.000833595 0.000002886 -0.001031171 13 1 -0.001749984 -0.000839208 0.001087669 14 1 0.000188404 -0.000100393 -0.000082359 15 1 -0.000663763 0.000416154 0.000431413 16 1 -0.000404821 0.000147762 0.000485943 17 16 -0.007551210 0.001339743 0.030768023 18 8 -0.005149160 -0.000005016 -0.001342127 19 8 -0.025495188 0.012347070 -0.000033485 ------------------------------------------------------------------- Cartesian Forces: Max 0.030768023 RMS 0.007716643 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= -0.0008650024 Current lowest Hessian eigenvalue = 0.0001212346 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010575 at pt 19 Maximum DWI gradient std dev = 0.005029428 at pt 36 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 = 0.30493 NET REACTION COORDINATE UP TO THIS POINT = 2.13524 # 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 -0.417303 2.048898 0.620800 2 6 0 -0.769801 1.308897 -0.619022 3 6 0 -1.466060 -0.011785 -0.378207 4 6 0 -0.825007 -0.809707 0.698552 5 6 0 0.329480 -0.123733 1.343108 6 6 0 0.165652 1.309151 1.589474 7 1 0 -2.895067 0.141515 -1.955853 8 1 0 -0.531877 3.123338 0.649414 9 1 0 -1.174238 1.915138 -1.447068 10 6 0 -2.461437 -0.442694 -1.156901 11 6 0 -1.167029 -2.072254 0.983308 12 1 0 0.818285 -0.695394 2.138343 13 1 0 0.581104 1.738009 2.497607 14 1 0 -0.682475 -2.660983 1.748089 15 1 0 -2.916999 -1.419013 -1.049901 16 1 0 -1.947486 -2.611321 0.467148 17 16 0 1.550618 -0.121187 -0.355954 18 8 0 1.816285 -1.513692 -0.619770 19 8 0 0.595658 0.880096 -1.172323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486275 0.000000 3 C 2.518794 1.512273 0.000000 4 C 2.888579 2.495502 1.485610 0.000000 5 C 2.408265 2.666608 2.489863 1.489581 0.000000 6 C 1.351070 2.398442 2.877347 2.502939 1.463111 7 H 4.051736 2.768873 2.134135 3.497977 4.620737 8 H 1.080910 2.226597 3.428950 3.944259 3.430250 9 H 2.206110 1.103068 2.222759 3.485746 3.768719 10 C 3.680588 2.493796 1.335223 2.501061 3.760451 11 C 4.204450 3.762636 2.487704 1.338690 2.483088 12 H 3.370572 3.760620 3.466782 2.187802 1.094589 13 H 2.148458 3.423807 3.939919 3.421199 2.205055 14 H 4.850163 4.622855 3.486171 2.132855 2.761467 15 H 4.589785 3.498229 2.129950 2.793702 4.236020 16 H 4.907413 4.234951 2.775604 2.135256 3.484246 17 S 3.088047 2.738373 3.018743 2.688798 2.092366 18 O 4.384059 3.828165 3.617716 3.034797 2.827625 19 O 2.368011 1.534435 2.382594 2.893769 2.721382 6 7 8 9 10 6 C 0.000000 7 H 4.827082 0.000000 8 H 2.159058 4.611220 0.000000 9 H 3.373887 2.523064 2.503520 0.000000 10 C 4.184869 1.080584 4.438756 2.701934 0.000000 11 C 3.684749 4.065164 5.244910 4.669697 2.985206 12 H 2.178391 5.590335 4.315386 4.862119 4.656079 13 H 1.086842 5.870764 2.563918 4.321234 5.231438 14 H 4.062813 5.144779 5.889663 5.602834 4.065031 15 H 4.889981 1.804572 5.404575 3.783057 1.082675 16 H 4.592936 3.787737 5.909609 4.975034 2.757648 17 S 2.783647 4.732104 3.984280 3.572393 4.103836 18 O 3.946364 5.169301 5.350396 4.624340 4.442348 19 O 2.827811 3.653024 3.101966 2.068654 3.331042 11 12 13 14 15 11 C 0.000000 12 H 2.677933 0.000000 13 H 4.457261 2.471189 0.000000 14 H 1.079947 2.503622 4.637838 0.000000 15 H 2.760989 4.963958 5.898163 3.790031 0.000000 16 H 1.079873 3.756748 5.425237 1.800980 2.159396 17 S 3.603594 2.662244 3.541098 3.982998 4.703777 18 O 3.432493 3.045127 4.670896 3.628614 4.753730 19 O 4.058347 3.673179 3.768901 4.764628 4.199958 16 17 18 19 16 H 0.000000 17 S 4.372070 0.000000 18 O 4.068433 1.441960 0.000000 19 O 4.620112 1.606541 2.743259 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): 1.3096024 1.1388178 0.9547035 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 351.6561741965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000381 -0.000092 0.000126 Rot= 1.000000 -0.000057 0.000022 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173870808331E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-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 0.001474385 -0.000986567 0.001319863 2 6 0.017751765 -0.007627303 -0.009698786 3 6 0.000568703 -0.001437400 -0.000869945 4 6 0.000334097 -0.001046161 -0.001090782 5 6 0.015962358 -0.002424328 -0.019433434 6 6 0.000831183 0.000730552 -0.000826563 7 1 0.000242764 0.000047317 -0.000174827 8 1 -0.002041033 -0.000504329 0.000388219 9 1 0.000328707 -0.000204777 -0.000114314 10 6 -0.001600591 0.001566186 0.000992386 11 6 -0.000582892 0.000332861 0.002113381 12 1 0.000942491 -0.000049973 -0.001120423 13 1 -0.001676017 -0.000913140 0.000951595 14 1 0.000220399 -0.000090463 -0.000087207 15 1 -0.000689535 0.000449558 0.000444592 16 1 -0.000467599 0.000203025 0.000595463 17 16 -0.006702217 0.001865145 0.031036522 18 8 -0.005786425 0.000577091 -0.001639100 19 8 -0.019110543 0.009512704 -0.002786636 ------------------------------------------------------------------- Cartesian Forces: Max 0.031036522 RMS 0.006823163 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 = 0.000008962 at pt 33 Maximum DWI gradient std dev = 0.005889639 at pt 36 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 = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 2.43992 # 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 -0.416164 2.047361 0.622105 2 6 0 -0.753275 1.301719 -0.628435 3 6 0 -1.465360 -0.013264 -0.379212 4 6 0 -0.824265 -0.810891 0.697056 5 6 0 0.346584 -0.126304 1.322278 6 6 0 0.166492 1.309302 1.588212 7 1 0 -2.892073 0.142396 -1.958028 8 1 0 -0.557750 3.118011 0.654849 9 1 0 -1.171216 1.913020 -1.448447 10 6 0 -2.463294 -0.440843 -1.155715 11 6 0 -1.167640 -2.071702 0.985867 12 1 0 0.831179 -0.696432 2.123229 13 1 0 0.560520 1.726385 2.510330 14 1 0 -0.679302 -2.662049 1.747020 15 1 0 -2.926212 -1.413129 -1.044035 16 1 0 -1.954171 -2.608299 0.475786 17 16 0 1.548093 -0.120244 -0.343044 18 8 0 1.811139 -1.512958 -0.621285 19 8 0 0.582441 0.886746 -1.175703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494482 0.000000 3 C 2.519846 1.516034 0.000000 4 C 2.888213 2.495013 1.485114 0.000000 5 C 2.407665 2.655979 2.488169 1.493469 0.000000 6 C 1.348178 2.399907 2.877999 2.504192 1.471094 7 H 4.051679 2.772419 2.133636 3.497721 4.617522 8 H 1.080468 2.232480 3.420223 3.938158 3.433492 9 H 2.208017 1.104891 2.222691 3.484716 3.760250 10 C 3.680020 2.497742 1.334786 2.501222 3.759628 11 C 4.202823 3.762664 2.487819 1.338268 2.488095 12 H 3.367141 3.751634 3.464537 2.188051 1.096084 13 H 2.149961 3.429029 3.934465 3.412237 2.211265 14 H 4.849043 4.621657 3.486375 2.133125 2.768185 15 H 4.588176 3.502111 2.129719 2.795044 4.238697 16 H 4.905308 4.236708 2.775637 2.134555 3.488598 17 S 3.080314 2.720243 3.015568 2.680836 2.053524 18 O 4.379814 3.807713 3.611527 3.029237 2.800923 19 O 2.361431 1.501946 2.374427 2.892753 2.705884 6 7 8 9 10 6 C 0.000000 7 H 4.826210 0.000000 8 H 2.160353 4.596790 0.000000 9 H 3.372720 2.521137 2.500440 0.000000 10 C 4.184246 1.080613 4.424329 2.701079 0.000000 11 C 3.684279 4.067236 5.235901 4.669465 2.987439 12 H 2.179683 5.587745 4.316855 4.855481 4.655143 13 H 1.086056 5.864780 2.574871 4.325004 5.223047 14 H 4.063522 5.146712 5.883597 5.602164 4.067217 15 H 4.889292 1.804495 5.387676 3.782436 1.082638 16 H 4.591546 3.790703 5.896837 4.975743 2.760230 17 S 2.771673 4.732042 3.989570 3.570815 4.105416 18 O 3.943589 5.162101 5.355935 4.616921 4.439125 19 O 2.826799 3.638453 3.103144 2.050108 3.322559 11 12 13 14 15 11 C 0.000000 12 H 2.679597 0.000000 13 H 4.442520 2.468429 0.000000 14 H 1.079971 2.507337 4.623651 0.000000 15 H 2.765284 4.966206 5.886201 3.794522 0.000000 16 H 1.080162 3.758654 5.408560 1.801171 2.164059 17 S 3.598527 2.632197 3.539362 3.973717 4.709813 18 O 3.430490 3.026450 4.675939 3.623752 4.757224 19 O 4.060490 3.667598 3.780518 4.767415 4.197309 16 17 18 19 16 H 0.000000 17 S 4.373414 0.000000 18 O 4.071965 1.444390 0.000000 19 O 4.623544 1.624756 2.752391 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): 1.3124746 1.1426867 0.9567530 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 351.9008625806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000431 -0.000105 0.000143 Rot= 1.000000 -0.000067 0.000006 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210090817428E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-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 0.000419373 -0.001406628 0.000766133 2 6 0.011224093 -0.004889792 -0.006801727 3 6 0.000685891 -0.001187561 -0.000897376 4 6 0.000999633 -0.001030873 -0.001541682 5 6 0.014005871 -0.001960385 -0.017097723 6 6 0.000871763 -0.000614576 -0.001075615 7 1 0.000203565 0.000073778 -0.000136197 8 1 -0.001769518 -0.000552716 0.000394775 9 1 0.000135093 -0.000127137 -0.000064268 10 6 -0.001701654 0.001676872 0.001088568 11 6 -0.000505117 0.000618375 0.002403424 12 1 0.000956514 -0.000103519 -0.001095586 13 1 -0.001465255 -0.000933802 0.000719974 14 1 0.000241517 -0.000063600 -0.000078590 15 1 -0.000663060 0.000452485 0.000422758 16 1 -0.000506067 0.000256040 0.000696524 17 16 -0.004978773 0.002482754 0.029434666 18 8 -0.006318320 0.001213533 -0.001926110 19 8 -0.011835548 0.006096752 -0.005211949 ------------------------------------------------------------------- Cartesian Forces: Max 0.029434666 RMS 0.005730634 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 = 0.000006611 at pt 33 Maximum DWI gradient std dev = 0.006682731 at pt 36 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 = 0.30430 NET REACTION COORDINATE UP TO THIS POINT = 2.74421 # 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 -0.416218 2.044894 0.623040 2 6 0 -0.741307 1.296405 -0.636367 3 6 0 -1.464393 -0.014712 -0.380490 4 6 0 -0.822451 -0.812325 0.694599 5 6 0 0.364412 -0.128962 1.300547 6 6 0 0.167490 1.307722 1.586277 7 1 0 -2.889359 0.143980 -1.959849 8 1 0 -0.584500 3.111137 0.661676 9 1 0 -1.170230 1.911663 -1.449504 10 6 0 -2.465727 -0.438450 -1.154132 11 6 0 -1.168279 -2.070611 0.989412 12 1 0 0.846301 -0.698463 2.105948 13 1 0 0.539552 1.712370 2.522079 14 1 0 -0.675133 -2.662805 1.746051 15 1 0 -2.936796 -1.406145 -1.037404 16 1 0 -1.962937 -2.603880 0.487876 17 16 0 1.546090 -0.118719 -0.328366 18 8 0 1.804279 -1.511414 -0.623470 19 8 0 0.573239 0.891477 -1.181918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500675 0.000000 3 C 2.519468 1.518998 0.000000 4 C 2.886840 2.494955 1.484619 0.000000 5 C 2.407082 2.646870 2.486657 1.497598 0.000000 6 C 1.346091 2.401289 2.877507 2.503931 1.477999 7 H 4.049842 2.773773 2.133093 3.497531 4.614293 8 H 1.080132 2.236684 3.410462 3.930809 3.436107 9 H 2.209463 1.106213 2.222665 3.483998 3.752606 10 C 3.677747 2.500286 1.334446 2.501589 3.759111 11 C 4.199667 3.763278 2.488179 1.337833 2.493180 12 H 3.364369 3.744368 3.462542 2.188515 1.097825 13 H 2.151840 3.433571 3.927278 3.401297 2.216601 14 H 4.846712 4.621217 3.486762 2.133431 2.774795 15 H 4.584764 3.504965 2.129693 2.796947 4.242073 16 H 4.901195 4.238931 2.776041 2.133803 3.493166 17 S 3.071978 2.707328 3.012729 2.671616 2.012418 18 O 4.373982 3.789990 3.603244 3.020884 2.772406 19 O 2.359506 1.479738 2.369685 2.893477 2.692125 6 7 8 9 10 6 C 0.000000 7 H 4.824276 0.000000 8 H 2.161639 4.581352 0.000000 9 H 3.371974 2.518047 2.497779 0.000000 10 C 4.182438 1.080680 4.408598 2.699738 0.000000 11 C 3.681530 4.069972 5.224818 4.669777 2.990335 12 H 2.180739 5.585299 4.318121 4.849783 4.654595 13 H 1.085309 5.857044 2.584790 4.328573 5.212701 14 H 4.062096 5.149227 5.875584 5.602004 4.070018 15 H 4.887266 1.804450 5.368985 3.781326 1.082573 16 H 4.587574 3.794780 5.881472 4.977143 2.763707 17 S 2.757015 4.733281 3.993941 3.571805 4.108380 18 O 3.938222 5.153297 5.359650 4.609500 4.434614 19 O 2.828568 3.626777 3.109034 2.037661 3.317347 11 12 13 14 15 11 C 0.000000 12 H 2.681040 0.000000 13 H 4.424557 2.465640 0.000000 14 H 1.079995 2.510562 4.606500 0.000000 15 H 2.770767 4.969235 5.871972 3.800255 0.000000 16 H 1.080461 3.760397 5.387992 1.801365 2.170127 17 S 3.593635 2.598402 3.534267 3.963510 4.717675 18 O 3.427855 3.004718 4.678333 3.617709 4.760274 19 O 4.064668 3.662313 3.794021 4.771201 4.197653 16 17 18 19 16 H 0.000000 17 S 4.376705 0.000000 18 O 4.076823 1.446840 0.000000 19 O 4.630111 1.641794 2.757029 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): 1.3160306 1.1460781 0.9588000 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 352.1306055980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000473 -0.000113 0.000174 Rot= 1.000000 -0.000074 -0.000017 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239258560653E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.34D-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 -0.000541640 -0.001782436 0.000411394 2 6 0.006041646 -0.002691955 -0.004550430 3 6 0.000697786 -0.000897700 -0.000919720 4 6 0.001564980 -0.001002930 -0.001918240 5 6 0.011103330 -0.001665311 -0.013557697 6 6 0.000741520 -0.001674708 -0.001342612 7 1 0.000124493 0.000103688 -0.000070253 8 1 -0.001402542 -0.000552499 0.000393590 9 1 0.000010685 -0.000059315 -0.000040064 10 6 -0.001772639 0.001695779 0.001153407 11 6 -0.000422266 0.000890754 0.002615012 12 1 0.000838746 -0.000147758 -0.000926370 13 1 -0.001143164 -0.000874321 0.000447991 14 1 0.000241111 -0.000020711 -0.000050315 15 1 -0.000583463 0.000418373 0.000367316 16 1 -0.000500692 0.000293078 0.000764756 17 16 -0.002429379 0.003164822 0.025849624 18 8 -0.006647733 0.001774071 -0.002202894 19 8 -0.005920778 0.003029080 -0.006424494 ------------------------------------------------------------------- Cartesian Forces: Max 0.025849624 RMS 0.004659120 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 = 0.000004264 at pt 33 Maximum DWI gradient std dev = 0.006762325 at pt 36 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 = 0.30409 NET REACTION COORDINATE UP TO THIS POINT = 3.04830 # 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 -0.417762 2.041182 0.623651 2 6 0 -0.733326 1.292722 -0.643275 3 6 0 -1.463173 -0.016070 -0.382192 4 6 0 -0.819399 -0.814076 0.690943 5 6 0 0.381495 -0.131994 1.279851 6 6 0 0.168414 1.304196 1.583525 7 1 0 -2.887903 0.146638 -1.960562 8 1 0 -0.610709 3.102714 0.669958 9 1 0 -1.170490 1.911028 -1.450724 10 6 0 -2.468938 -0.435430 -1.152021 11 6 0 -1.168969 -2.068822 0.994224 12 1 0 0.861673 -0.701705 2.088687 13 1 0 0.520073 1.696691 2.531552 14 1 0 -0.670092 -2.662762 1.745756 15 1 0 -2.948293 -1.398320 -1.030284 16 1 0 -1.973724 -2.598001 0.503996 17 16 0 1.545415 -0.116304 -0.312584 18 8 0 1.795266 -1.508806 -0.626652 19 8 0 0.567905 0.893963 -1.190496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504950 0.000000 3 C 2.517318 1.521111 0.000000 4 C 2.884153 2.495224 1.484209 0.000000 5 C 2.406679 2.640275 2.485683 1.501397 0.000000 6 C 1.344660 2.402479 2.875625 2.501910 1.483328 7 H 4.045868 2.773257 2.132506 3.497450 4.611602 8 H 1.079918 2.239572 3.400077 3.922402 3.437989 9 H 2.210560 1.106973 2.222866 3.483705 3.746817 10 C 3.673410 2.501536 1.334191 2.502173 3.759128 11 C 4.194493 3.764461 2.488949 1.337373 2.497363 12 H 3.362546 3.739703 3.461249 2.189137 1.099708 13 H 2.153670 3.437110 3.918765 3.389097 2.220371 14 H 4.842508 4.621398 3.487423 2.133673 2.779872 15 H 4.579221 3.506788 2.129841 2.799313 4.245915 16 H 4.894625 4.241762 2.777113 2.133027 3.497170 17 S 3.063551 2.699514 3.011062 2.662010 1.972513 18 O 4.366138 3.773939 3.592415 3.009182 2.743923 19 O 2.361944 1.466855 2.367867 2.895138 2.681408 6 7 8 9 10 6 C 0.000000 7 H 4.820951 0.000000 8 H 2.162477 4.565482 0.000000 9 H 3.371585 2.514460 2.496150 0.000000 10 C 4.179132 1.080774 4.392162 2.698343 0.000000 11 C 3.676019 4.073544 5.211678 4.670865 2.994037 12 H 2.181612 5.583496 4.319062 4.845977 4.654682 13 H 1.084652 5.847739 2.592508 4.331567 5.200850 14 H 4.057852 5.152495 5.865286 5.602449 4.073570 15 H 4.883591 1.804428 5.349246 3.780098 1.082478 16 H 4.580532 3.800370 5.863745 4.979704 2.768455 17 S 2.740288 4.737012 3.997040 3.575133 4.113579 18 O 3.929950 5.143139 5.360600 4.601094 4.428497 19 O 2.832504 3.618577 3.119134 2.030802 3.315295 11 12 13 14 15 11 C 0.000000 12 H 2.681486 0.000000 13 H 4.404012 2.462746 0.000000 14 H 1.080020 2.511902 4.586807 0.000000 15 H 2.777445 4.972836 5.856222 3.807284 0.000000 16 H 1.080734 3.761205 5.364176 1.801560 2.177851 17 S 3.589980 2.564430 3.525249 3.953440 4.727798 18 O 3.424550 2.982629 4.677133 3.610806 4.761982 19 O 4.070360 3.658620 3.807926 4.775406 4.200462 16 17 18 19 16 H 0.000000 17 S 4.382917 0.000000 18 O 4.082890 1.449182 0.000000 19 O 4.639504 1.657376 2.756381 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): 1.3202097 1.1487166 0.9608848 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 352.3424564914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000498 -0.000110 0.000226 Rot= 1.000000 -0.000071 -0.000042 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262041427693E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.62D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-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 -0.001172639 -0.002049750 0.000158099 2 6 0.003162781 -0.001473256 -0.003236637 3 6 0.000658305 -0.000654158 -0.000976089 4 6 0.001780717 -0.000968776 -0.002096899 5 6 0.007724081 -0.001533698 -0.009315215 6 6 0.000451050 -0.002225811 -0.001409357 7 1 0.000019164 0.000132293 0.000010339 8 1 -0.001027788 -0.000509977 0.000352051 9 1 -0.000011423 -0.000024957 -0.000052689 10 6 -0.001802210 0.001630760 0.001189206 11 6 -0.000381848 0.001053992 0.002691012 12 1 0.000604110 -0.000173279 -0.000645340 13 1 -0.000786857 -0.000723817 0.000214680 14 1 0.000208299 0.000031553 0.000001440 15 1 -0.000473174 0.000355779 0.000298420 16 1 -0.000437846 0.000296455 0.000770981 17 16 0.000507417 0.003789811 0.020657459 18 8 -0.006648139 0.002176354 -0.002485779 19 8 -0.002374000 0.000870483 -0.006125682 ------------------------------------------------------------------- Cartesian Forces: Max 0.020657459 RMS 0.003640716 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 = 0.000002929 at pt 28 Maximum DWI gradient std dev = 0.007044356 at pt 36 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 = 0.30413 NET REACTION COORDINATE UP TO THIS POINT = 3.35243 # 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 -0.420806 2.035861 0.623810 2 6 0 -0.727425 1.289713 -0.650089 3 6 0 -1.461619 -0.017457 -0.384622 4 6 0 -0.815340 -0.816248 0.686025 5 6 0 0.396208 -0.135745 1.262488 6 6 0 0.168834 1.298847 1.580203 7 1 0 -2.888995 0.150845 -1.959202 8 1 0 -0.635563 3.092659 0.678908 9 1 0 -1.170263 1.910547 -1.453020 10 6 0 -2.473254 -0.431653 -1.149178 11 6 0 -1.169886 -2.066292 1.000623 12 1 0 0.874570 -0.706306 2.074257 13 1 0 0.503313 1.680838 2.538100 14 1 0 -0.664813 -2.661234 1.747248 15 1 0 -2.960469 -1.389843 -1.022665 16 1 0 -1.985975 -2.591095 0.524182 17 16 0 1.547054 -0.112615 -0.296641 18 8 0 1.783667 -1.504813 -0.631435 19 8 0 0.565516 0.894232 -1.200345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507836 0.000000 3 C 2.513233 1.522566 0.000000 4 C 2.879940 2.495597 1.483923 0.000000 5 C 2.406511 2.636747 2.485656 1.504407 0.000000 6 C 1.343709 2.403657 2.872555 2.498355 1.486840 7 H 4.039454 2.771855 2.131907 3.497504 4.610203 8 H 1.079805 2.241715 3.389142 3.913045 3.439143 9 H 2.211473 1.107357 2.223413 3.483805 3.743679 10 C 3.666695 2.502021 1.333982 2.502910 3.759987 11 C 4.186976 3.766085 2.490329 1.336894 2.499647 12 H 3.361738 3.737987 3.460980 2.189766 1.101518 13 H 2.155121 3.439803 3.909919 3.377050 2.222303 14 H 4.835737 4.621810 3.488456 2.133735 2.781879 15 H 4.571238 3.507894 2.130046 2.801823 4.249937 16 H 4.885530 4.245413 2.779296 2.132290 3.499805 17 S 3.055430 2.695312 3.011463 2.653608 1.938006 18 O 4.355653 3.757035 3.578411 2.994104 2.717781 19 O 2.367211 1.459755 2.367669 2.896705 2.674895 6 7 8 9 10 6 C 0.000000 7 H 4.816182 0.000000 8 H 2.162672 4.548830 0.000000 9 H 3.371617 2.511336 2.495679 0.000000 10 C 4.174300 1.080871 4.374904 2.697407 0.000000 11 C 3.667730 4.078185 5.196516 4.672860 2.998743 12 H 2.182382 5.582824 4.319680 4.844683 4.655523 13 H 1.084140 5.837324 2.597474 4.333897 5.188313 14 H 4.050322 5.156795 5.852306 5.603425 4.078084 15 H 4.878167 1.804419 5.328543 3.779235 1.082364 16 H 4.570561 3.808001 5.844024 4.983924 2.775025 17 S 2.722913 4.744686 3.998661 3.579694 4.122072 18 O 3.919124 5.132050 5.357837 4.589705 4.420532 19 O 2.837695 3.614157 3.131655 2.027232 3.315827 11 12 13 14 15 11 C 0.000000 12 H 2.679935 0.000000 13 H 4.382284 2.459967 0.000000 14 H 1.080047 2.509657 4.565474 0.000000 15 H 2.785223 4.976513 5.840027 3.815611 0.000000 16 H 1.080933 3.760037 5.338711 1.801743 2.187552 17 S 3.589082 2.534929 3.513064 3.945287 4.740906 18 O 3.420869 2.963923 4.672646 3.604233 4.761629 19 O 4.076835 3.657904 3.820810 4.779472 4.204895 16 17 18 19 16 H 0.000000 17 S 4.393052 0.000000 18 O 4.089702 1.451306 0.000000 19 O 4.650979 1.671478 2.750085 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): 1.3248505 1.1503024 0.9630641 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 352.5380075301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000524 -0.000097 0.000306 Rot= 1.000000 -0.000051 -0.000065 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279172501963E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001358031 -0.002136761 -0.000092671 2 6 0.001939270 -0.001051811 -0.002501016 3 6 0.000615490 -0.000557082 -0.001057119 4 6 0.001556930 -0.000925010 -0.001960099 5 6 0.004540522 -0.001417481 -0.005236411 6 6 0.000031063 -0.002208109 -0.001144191 7 1 -0.000083135 0.000152167 0.000084569 8 1 -0.000700492 -0.000442193 0.000253844 9 1 0.000032863 -0.000026778 -0.000086481 10 6 -0.001785396 0.001496433 0.001194787 11 6 -0.000431635 0.001043093 0.002585589 12 1 0.000331538 -0.000172333 -0.000347547 13 1 -0.000488951 -0.000508819 0.000069490 14 1 0.000138271 0.000081446 0.000073770 15 1 -0.000365959 0.000285074 0.000239106 16 1 -0.000323735 0.000255737 0.000693751 17 16 0.003045845 0.004111665 0.014786398 18 8 -0.006195607 0.002415226 -0.002777631 19 8 -0.000498853 -0.000394463 -0.004778140 ------------------------------------------------------------------- Cartesian Forces: Max 0.014786398 RMS 0.002714547 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 = 0.000001962 at pt 33 Maximum DWI gradient std dev = 0.008022398 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30382 NET REACTION COORDINATE UP TO THIS POINT = 3.65626 # 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 -0.424933 2.028791 0.623135 2 6 0 -0.721942 1.286200 -0.657373 3 6 0 -1.459578 -0.019320 -0.388109 4 6 0 -0.810997 -0.818930 0.680312 5 6 0 0.407089 -0.140214 1.250485 6 6 0 0.167994 1.292321 1.577095 7 1 0 -2.893799 0.156973 -1.954892 8 1 0 -0.658045 3.081172 0.686499 9 1 0 -1.167797 1.909147 -1.457296 10 6 0 -2.479066 -0.427059 -1.145356 11 6 0 -1.171459 -2.063229 1.008760 12 1 0 0.882666 -0.712024 2.064943 13 1 0 0.489147 1.667032 2.542016 14 1 0 -0.660937 -2.657515 1.752238 15 1 0 -2.973552 -1.380762 -1.014171 16 1 0 -1.998333 -2.584355 0.546962 17 16 0 1.551717 -0.107463 -0.281787 18 8 0 1.769573 -1.499073 -0.638702 19 8 0 0.565796 0.892474 -1.209959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509754 0.000000 3 C 2.507562 1.523481 0.000000 4 C 2.874340 2.495777 1.483764 0.000000 5 C 2.406328 2.636151 2.486776 1.506482 0.000000 6 C 1.343127 2.405175 2.869045 2.493998 1.488622 7 H 4.030536 2.770500 2.131403 3.497820 4.610708 8 H 1.079750 2.243211 3.377912 3.903105 3.439465 9 H 2.212319 1.107577 2.224249 3.484118 3.743291 10 C 3.657625 2.502173 1.333803 2.503813 3.761945 11 C 4.177396 3.767856 2.492352 1.336447 2.499646 12 H 3.361651 3.738806 3.461707 2.190235 1.102942 13 H 2.156042 3.442072 3.902172 3.366946 2.222819 14 H 4.826183 4.621995 3.489840 2.133527 2.780151 15 H 4.560843 3.508525 2.130164 2.804206 4.253983 16 H 4.874680 4.249799 2.782808 2.131730 3.500689 17 S 3.047887 2.693118 3.014461 2.648441 1.912878 18 O 4.342110 3.737076 3.560882 2.976866 2.696643 19 O 2.373393 1.455555 2.368321 2.897858 2.673091 6 7 8 9 10 6 C 0.000000 7 H 4.810252 0.000000 8 H 2.162288 4.530616 0.000000 9 H 3.372290 2.509342 2.495866 0.000000 10 C 4.168325 1.080947 4.356546 2.697145 0.000000 11 C 3.657438 4.083991 5.179991 4.675597 3.004513 12 H 2.183152 5.583540 4.319981 4.845731 4.657088 13 H 1.083799 5.826386 2.599767 4.335733 5.176120 14 H 4.039679 5.162347 5.836809 5.604678 4.083696 15 H 4.871278 1.804424 5.306855 3.778970 1.082255 16 H 4.558811 3.817855 5.823576 4.989830 2.783697 17 S 2.707309 4.757291 3.998502 3.583893 4.134623 18 O 3.907261 5.120730 5.350526 4.573204 4.410991 19 O 2.843552 3.614510 3.144000 2.024881 3.319115 11 12 13 14 15 11 C 0.000000 12 H 2.675950 0.000000 13 H 4.361574 2.458122 0.000000 14 H 1.080078 2.503084 4.544023 0.000000 15 H 2.793842 4.979817 5.824586 3.825089 0.000000 16 H 1.080995 3.756334 5.314328 1.801852 2.199279 17 S 3.592523 2.514014 3.500250 3.941556 4.757704 18 O 3.417904 2.952244 4.666977 3.600827 4.759434 19 O 4.083741 3.660574 3.831857 4.783503 4.211047 16 17 18 19 16 H 0.000000 17 S 4.407344 0.000000 18 O 4.096431 1.453076 0.000000 19 O 4.663675 1.683276 2.737683 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): 1.3296496 1.1504486 0.9652556 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 352.7081800988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000563 -0.000071 0.000399 Rot= 1.000000 -0.000011 -0.000078 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291704595476E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.28D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.97D-07 Max=1.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.53D-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 -0.001174651 -0.001974849 -0.000343858 2 6 0.001458670 -0.001042803 -0.001958557 3 6 0.000559717 -0.000630670 -0.001084966 4 6 0.001062088 -0.000866843 -0.001505294 5 6 0.002222462 -0.001173279 -0.002295776 6 6 -0.000436565 -0.001770877 -0.000663716 7 1 -0.000146147 0.000154180 0.000132565 8 1 -0.000440838 -0.000348986 0.000124139 9 1 0.000082867 -0.000052393 -0.000113240 10 6 -0.001704226 0.001295979 0.001176666 11 6 -0.000562106 0.000880449 0.002302099 12 1 0.000123931 -0.000140108 -0.000135953 13 1 -0.000309688 -0.000296124 0.000016852 14 1 0.000043948 0.000112331 0.000148945 15 1 -0.000288195 0.000226081 0.000200813 16 1 -0.000200896 0.000181056 0.000538522 17 16 0.004322898 0.003863239 0.009570714 18 8 -0.005244739 0.002495114 -0.003018826 19 8 0.000631470 -0.000911498 -0.003091129 ------------------------------------------------------------------- Cartesian Forces: Max 0.009570714 RMS 0.001992378 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 = 0.000000995 at pt 33 Maximum DWI gradient std dev = 0.008711414 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30334 NET REACTION COORDINATE UP TO THIS POINT = 3.95959 # 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 -0.429332 2.020653 0.621207 2 6 0 -0.716051 1.281308 -0.664979 3 6 0 -1.456998 -0.022272 -0.392549 4 6 0 -0.807273 -0.822113 0.674948 5 6 0 0.413782 -0.144760 1.244016 6 6 0 0.165075 1.285780 1.575045 7 1 0 -2.902126 0.164715 -1.947593 8 1 0 -0.676610 3.069408 0.690229 9 1 0 -1.162484 1.905611 -1.463765 10 6 0 -2.486420 -0.421926 -1.140380 11 6 0 -1.174223 -2.060110 1.018245 12 1 0 0.885913 -0.717740 2.060809 13 1 0 0.475721 1.656915 2.544559 14 1 0 -0.660783 -2.651643 1.761959 15 1 0 -2.988069 -1.371088 -1.004239 16 1 0 -2.009191 -2.579127 0.568987 17 16 0 1.558865 -0.101396 -0.269111 18 8 0 1.754422 -1.491557 -0.649098 19 8 0 0.569159 0.889501 -1.217662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510997 0.000000 3 C 2.501468 1.523989 0.000000 4 C 2.868282 2.495617 1.483724 0.000000 5 C 2.405773 2.637130 2.488607 1.507853 0.000000 6 C 1.342819 2.407095 2.865929 2.489749 1.489255 7 H 4.019695 2.769621 2.131085 3.498565 4.612742 8 H 1.079721 2.243979 3.367477 3.893743 3.438969 9 H 2.213109 1.107752 2.225079 3.484357 3.744424 10 C 3.647053 2.502243 1.333674 2.505015 3.764750 11 C 4.167149 3.769382 2.494611 1.336093 2.498259 12 H 3.361713 3.740642 3.462928 2.190521 1.103795 13 H 2.156550 3.444203 3.896367 3.359628 2.222900 14 H 4.815105 4.621817 3.491340 2.133128 2.776223 15 H 4.548969 3.508899 2.130175 2.806584 4.258065 16 H 4.863810 4.254156 2.786929 2.131416 3.500372 17 S 3.041165 2.691435 3.019425 2.647507 1.898065 18 O 4.326439 3.713794 3.540880 2.960327 2.682361 19 O 2.378640 1.452837 2.370117 2.899338 2.674640 6 7 8 9 10 6 C 0.000000 7 H 4.803487 0.000000 8 H 2.161634 4.510905 0.000000 9 H 3.373569 2.508219 2.496034 0.000000 10 C 4.161757 1.080995 4.337736 2.697186 0.000000 11 C 3.646742 4.090439 5.164026 4.678403 3.010843 12 H 2.183957 5.585271 4.320006 4.847733 4.659157 13 H 1.083606 5.815148 2.600296 4.337306 5.164750 14 H 4.027441 5.168778 5.820591 5.605850 4.090008 15 H 4.863535 1.804437 5.285080 3.778978 1.082171 16 H 4.547207 3.828730 5.804861 4.996184 2.793420 17 S 2.695889 4.773736 3.996458 3.586225 4.150444 18 O 3.896978 5.110065 5.339112 4.551129 4.401161 19 O 2.849479 3.620487 3.153408 2.022778 3.326015 11 12 13 14 15 11 C 0.000000 12 H 2.670778 0.000000 13 H 4.343758 2.457898 0.000000 14 H 1.080112 2.494306 4.524134 0.000000 15 H 2.802718 4.982882 5.810388 3.835092 0.000000 16 H 1.080917 3.751256 5.293555 1.801845 2.211922 17 S 3.600503 2.502254 3.490215 3.944090 4.777775 18 O 3.417638 2.949017 4.663411 3.604471 4.757295 19 O 4.091316 3.664960 3.840829 4.788591 4.220151 16 17 18 19 16 H 0.000000 17 S 4.424091 0.000000 18 O 4.102599 1.454366 0.000000 19 O 4.676685 1.691492 2.719844 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): 1.3342385 1.1490464 0.9672002 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 352.8383251259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000610 -0.000035 0.000464 Rot= 1.000000 0.000042 -0.000076 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301001461468E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9991 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=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-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 -0.000863964 -0.001598962 -0.000530611 2 6 0.001219191 -0.001099635 -0.001508048 3 6 0.000479149 -0.000751985 -0.000990262 4 6 0.000603582 -0.000789776 -0.000939395 5 6 0.000962861 -0.000835614 -0.000817121 6 6 -0.000798364 -0.001227215 -0.000271466 7 1 -0.000152979 0.000134794 0.000148057 8 1 -0.000263022 -0.000241083 0.000015441 9 1 0.000103806 -0.000080770 -0.000119765 10 6 -0.001518756 0.001052485 0.001157810 11 6 -0.000686719 0.000666115 0.001929114 12 1 0.000025233 -0.000090394 -0.000036369 13 1 -0.000239507 -0.000154321 0.000011921 14 1 -0.000040473 0.000115853 0.000192813 15 1 -0.000238953 0.000187870 0.000182875 16 1 -0.000124560 0.000105822 0.000362789 17 16 0.004173333 0.003043587 0.005981509 18 8 -0.003971034 0.002390938 -0.003103315 19 8 0.001331174 -0.000827708 -0.001665975 ------------------------------------------------------------------- Cartesian Forces: Max 0.005981509 RMS 0.001484189 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 = 0.000000397 at pt 27 Maximum DWI gradient std dev = 0.008803282 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30355 NET REACTION COORDINATE UP TO THIS POINT = 4.26314 # 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 -0.433525 2.012586 0.617891 2 6 0 -0.709584 1.274993 -0.672650 3 6 0 -1.453904 -0.026494 -0.397356 4 6 0 -0.804509 -0.825732 0.670861 5 6 0 0.417377 -0.148761 1.241133 6 6 0 0.159831 1.280052 1.573975 7 1 0 -2.912289 0.173048 -1.938152 8 1 0 -0.691096 3.058688 0.689296 9 1 0 -1.155165 1.899465 -1.472011 10 6 0 -2.494801 -0.416702 -1.134090 11 6 0 -1.178454 -2.057301 1.028463 12 1 0 0.886347 -0.722206 2.059963 13 1 0 0.460737 1.650023 2.546874 14 1 0 -0.665394 -2.644614 1.775816 15 1 0 -3.004281 -1.360765 -0.992136 16 1 0 -2.018466 -2.575505 0.588013 17 16 0 1.566955 -0.095521 -0.258570 18 8 0 1.740274 -1.482716 -0.662617 19 8 0 0.575641 0.886791 -1.222662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511870 0.000000 3 C 2.495946 1.524358 0.000000 4 C 2.862951 2.495412 1.483773 0.000000 5 C 2.404971 2.638121 2.490238 1.508809 0.000000 6 C 1.342674 2.408990 2.863101 2.485939 1.489504 7 H 4.007683 2.769059 2.130905 3.499606 4.614985 8 H 1.079708 2.244283 3.358725 3.886119 3.438163 9 H 2.213877 1.107920 2.225634 3.484474 3.745567 10 C 3.635895 2.502350 1.333606 2.506439 3.767526 11 C 4.157821 3.770652 2.496600 1.335843 2.496884 12 H 3.361655 3.742055 3.463987 2.190735 1.104199 13 H 2.156880 3.446104 3.891664 3.354048 2.223166 14 H 4.804588 4.621716 3.492703 2.132747 2.772645 15 H 4.536571 3.509263 2.130191 2.809059 4.261946 16 H 4.854226 4.257791 2.790545 2.131258 3.499854 17 S 3.035493 2.689312 3.024833 2.649696 1.890363 18 O 4.310712 3.688748 3.520471 2.947153 2.674650 19 O 2.381904 1.450868 2.373663 2.902237 2.677256 6 7 8 9 10 6 C 0.000000 7 H 4.795666 0.000000 8 H 2.161083 4.490445 0.000000 9 H 3.375044 2.507047 2.496078 0.000000 10 C 4.154475 1.081026 4.319308 2.696932 0.000000 11 C 3.636828 4.096516 5.150330 4.680696 3.016781 12 H 2.184730 5.587132 4.319979 4.849307 4.661273 13 H 1.083492 5.802949 2.600317 4.338755 5.153256 14 H 4.015562 5.175066 5.805931 5.606863 4.096080 15 H 4.854940 1.804437 5.263991 3.778705 1.082117 16 H 4.536785 3.838616 5.789327 5.001435 2.802314 17 S 2.688944 4.791320 3.993279 3.586411 4.167439 18 O 3.890119 5.100479 5.325746 4.525244 4.392554 19 O 2.854598 3.631392 3.158693 2.020736 3.336848 11 12 13 14 15 11 C 0.000000 12 H 2.666435 0.000000 13 H 4.328599 2.458800 0.000000 14 H 1.080140 2.486824 4.506285 0.000000 15 H 2.810984 4.985986 5.796187 3.844505 0.000000 16 H 1.080810 3.746905 5.276237 1.801792 2.223578 17 S 3.611414 2.496308 3.484416 3.952212 4.799496 18 O 3.421823 2.952966 4.663915 3.617071 4.757548 19 O 4.100256 3.668929 3.847743 4.796026 4.233261 16 17 18 19 16 H 0.000000 17 S 4.440976 0.000000 18 O 4.109305 1.455199 0.000000 19 O 4.689929 1.696206 2.698997 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): 1.3384591 1.1464962 0.9686660 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 352.9256976964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000662 -0.000003 0.000486 Rot= 1.000000 0.000090 -0.000065 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308108301400E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 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=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-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 -0.000631099 -0.001167216 -0.000610092 2 6 0.001019892 -0.001031852 -0.001166301 3 6 0.000393635 -0.000773950 -0.000804913 4 6 0.000314207 -0.000694740 -0.000490883 5 6 0.000386892 -0.000547792 -0.000257169 6 6 -0.000956745 -0.000795756 -0.000116907 7 1 -0.000126138 0.000102782 0.000140033 8 1 -0.000160618 -0.000153428 -0.000043467 9 1 0.000098145 -0.000094515 -0.000111745 10 6 -0.001230791 0.000808598 0.001135242 11 6 -0.000739439 0.000483197 0.001561768 12 1 -0.000005294 -0.000047602 0.000000679 13 1 -0.000213298 -0.000084808 0.000007551 14 1 -0.000090283 0.000102899 0.000188180 15 1 -0.000194284 0.000164364 0.000174941 16 1 -0.000093304 0.000059185 0.000232128 17 16 0.003307331 0.001992216 0.003859391 18 8 -0.002688664 0.002110915 -0.002966041 19 8 0.001609855 -0.000432495 -0.000732395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003859391 RMS 0.001112732 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009945693 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30405 NET REACTION COORDINATE UP TO THIS POINT = 4.56719 # 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 -0.437735 2.005273 0.613375 2 6 0 -0.702756 1.267877 -0.680389 3 6 0 -1.450321 -0.031569 -0.401993 4 6 0 -0.802574 -0.829692 0.668185 5 6 0 0.419079 -0.152174 1.239966 6 6 0 0.152659 1.275251 1.573118 7 1 0 -2.922831 0.180932 -1.927381 8 1 0 -0.702982 3.049442 0.684789 9 1 0 -1.147016 1.891201 -1.481594 10 6 0 -2.503503 -0.411694 -1.126371 11 6 0 -1.184131 -2.054810 1.039054 12 1 0 0.885532 -0.725013 2.060882 13 1 0 0.443557 1.645102 2.549008 14 1 0 -0.674052 -2.637385 1.792139 15 1 0 -3.021611 -1.349910 -0.977289 16 1 0 -2.027316 -2.572611 0.604394 17 16 0 1.574833 -0.090724 -0.249510 18 8 0 1.728555 -1.473178 -0.678760 19 8 0 0.584627 0.885579 -1.225144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512552 0.000000 3 C 2.490990 1.524769 0.000000 4 C 2.858870 2.495679 1.483866 0.000000 5 C 2.404438 2.638716 2.491030 1.509437 0.000000 6 C 1.342611 2.410411 2.859788 2.482369 1.489802 7 H 3.994917 2.768605 2.130786 3.500546 4.616428 8 H 1.079697 2.244478 3.351454 3.880448 3.437672 9 H 2.214721 1.108074 2.225888 3.484745 3.746321 10 C 3.624341 2.502509 1.333570 2.507651 3.769401 11 C 4.150010 3.772063 2.498195 1.335681 2.496131 12 H 3.361662 3.742838 3.464510 2.190950 1.104367 13 H 2.157098 3.447511 3.886696 3.348871 2.223599 14 H 4.795790 4.622260 3.493864 2.132497 2.770579 15 H 4.523702 3.509708 2.130244 2.811110 4.264873 16 H 4.846016 4.260807 2.793319 2.131157 3.499617 17 S 3.031205 2.686795 3.029572 2.653356 1.886288 18 O 4.296748 3.663968 3.501441 2.938528 2.672319 19 O 2.383084 1.449229 2.379024 2.907091 2.679758 6 7 8 9 10 6 C 0.000000 7 H 4.786405 0.000000 8 H 2.160789 4.469845 0.000000 9 H 3.376361 2.505447 2.496378 0.000000 10 C 4.145868 1.081046 4.301353 2.696213 0.000000 11 C 3.627883 4.101385 5.139105 4.682526 3.021529 12 H 2.185422 5.588435 4.320130 4.850254 4.662864 13 H 1.083408 5.789164 2.600392 4.340073 5.140427 14 H 4.005014 5.180227 5.793709 5.607951 4.101011 15 H 4.844795 1.804414 5.243362 3.777993 1.082086 16 H 4.527335 3.846275 5.776488 5.005187 2.809246 17 S 2.685226 4.808121 3.990239 3.585320 4.183865 18 O 3.886935 5.092203 5.312790 4.498055 4.386048 19 O 2.858095 3.645810 3.160393 2.018819 3.351003 11 12 13 14 15 11 C 0.000000 12 H 2.663831 0.000000 13 H 4.314937 2.459889 0.000000 14 H 1.080144 2.482276 4.490167 0.000000 15 H 2.817598 4.988662 5.780334 3.852059 0.000000 16 H 1.080745 3.744283 5.260783 1.801737 2.232788 17 S 3.623522 2.493064 3.482037 3.963748 4.821048 18 O 3.431169 2.962444 4.668338 3.637752 4.761133 19 O 4.111080 3.671854 3.852401 4.806198 4.250152 16 17 18 19 16 H 0.000000 17 S 4.456948 0.000000 18 O 4.118471 1.455701 0.000000 19 O 4.704097 1.698686 2.677842 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): 1.3423397 1.1432744 0.9695416 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 352.9750890064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000716 0.000019 0.000494 Rot= 1.000000 0.000126 -0.000054 0.000066 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313591628498E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9991 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=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-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 -0.000508171 -0.000804625 -0.000584035 2 6 0.000807254 -0.000846244 -0.000902276 3 6 0.000303942 -0.000681153 -0.000609683 4 6 0.000147847 -0.000583360 -0.000217749 5 6 0.000131765 -0.000361621 -0.000075524 6 6 -0.000923017 -0.000508086 -0.000113077 7 1 -0.000094207 0.000069909 0.000120356 8 1 -0.000107794 -0.000098535 -0.000060458 9 1 0.000081393 -0.000090908 -0.000095942 10 6 -0.000907754 0.000590702 0.001064617 11 6 -0.000714823 0.000363783 0.001229729 12 1 -0.000012709 -0.000020509 0.000012943 13 1 -0.000184169 -0.000052638 -0.000004724 14 1 -0.000105530 0.000086254 0.000153844 15 1 -0.000142479 0.000144783 0.000162916 16 1 -0.000078563 0.000039766 0.000154900 17 16 0.002375904 0.001055902 0.002572963 18 8 -0.001621399 0.001732832 -0.002606644 19 8 0.001552509 -0.000036251 -0.000202157 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606644 RMS 0.000827384 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012702653 at pt 36 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 = 0.30437 NET REACTION COORDINATE UP TO THIS POINT = 4.87155 # 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 -0.442439 1.998791 0.608072 2 6 0 -0.695907 1.260613 -0.688205 3 6 0 -1.446378 -0.036954 -0.406279 4 6 0 -0.801296 -0.833814 0.666596 5 6 0 0.419673 -0.155239 1.239446 6 6 0 0.144268 1.271152 1.571846 7 1 0 -2.933281 0.187770 -1.915773 8 1 0 -0.714058 3.041369 0.678352 9 1 0 -1.138739 1.881674 -1.492133 10 6 0 -2.512063 -0.407054 -1.117375 11 6 0 -1.191131 -2.052373 1.049903 12 1 0 0.884082 -0.726450 2.062735 13 1 0 0.425059 1.641277 2.550509 14 1 0 -0.685571 -2.630231 1.809605 15 1 0 -3.039066 -1.338891 -0.959799 16 1 0 -2.036796 -2.569563 0.619426 17 16 0 1.582109 -0.087354 -0.241471 18 8 0 1.719865 -1.463460 -0.696738 19 8 0 0.595285 0.886307 -1.225553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513105 0.000000 3 C 2.486173 1.525244 0.000000 4 C 2.855846 2.496642 1.483974 0.000000 5 C 2.404520 2.639128 2.490893 1.509764 0.000000 6 C 1.342589 2.411190 2.855569 2.478801 1.490278 7 H 3.981693 2.768349 2.130717 3.501089 4.616856 8 H 1.079670 2.244750 3.344965 3.876184 3.437802 9 H 2.215719 1.108204 2.225951 3.485378 3.746890 10 C 3.612285 2.502743 1.333536 2.508267 3.770026 11 C 4.143390 3.773877 2.499506 1.335582 2.495943 12 H 3.361940 3.743322 3.464459 2.191171 1.104429 13 H 2.157182 3.448296 3.880893 3.343524 2.224047 14 H 4.788595 4.623617 3.494861 2.132364 2.769880 15 H 4.510079 3.510210 2.130277 2.812095 4.266214 16 H 4.838590 4.263582 2.795491 2.131081 3.499661 17 S 3.028617 2.684389 3.033387 2.657519 1.883873 18 O 4.285472 3.640962 3.484879 2.934516 2.674088 19 O 2.382576 1.447765 2.385793 2.913672 2.681767 6 7 8 9 10 6 C 0.000000 7 H 4.775825 0.000000 8 H 2.160723 4.449434 0.000000 9 H 3.377397 2.503830 2.497249 0.000000 10 C 4.135744 1.081054 4.283583 2.695318 0.000000 11 C 3.619604 4.104700 5.129509 4.684167 3.024737 12 H 2.186026 5.588970 4.320536 4.850897 4.663573 13 H 1.083337 5.773977 2.600542 4.341222 5.125985 14 H 3.995742 5.183799 5.783390 5.609289 4.104364 15 H 4.832718 1.804375 5.222631 3.777124 1.082073 16 H 4.518322 3.851467 5.765038 5.007864 2.814037 17 S 2.683476 4.823663 3.988404 3.583886 4.199007 18 O 3.886783 5.085702 5.301730 4.471486 4.382025 19 O 2.859539 3.662668 3.159672 2.017092 3.367506 11 12 13 14 15 11 C 0.000000 12 H 2.662782 0.000000 13 H 4.301969 2.460641 0.000000 14 H 1.080119 2.480377 4.475290 0.000000 15 H 2.821847 4.990179 5.762276 3.856954 0.000000 16 H 1.080716 3.743225 5.246045 1.801670 2.238984 17 S 3.635904 2.490994 3.481678 3.976872 4.841239 18 O 3.445500 2.975972 4.675524 3.664592 4.767823 19 O 4.123690 3.673857 3.854556 4.818591 4.269735 16 17 18 19 16 H 0.000000 17 S 4.472021 0.000000 18 O 4.131374 1.455992 0.000000 19 O 4.719622 1.700075 2.658144 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): 1.3460023 1.1396405 0.9698000 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 352.9922968350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000764 0.000033 0.000501 Rot= 1.000000 0.000152 -0.000050 0.000071 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317743859168E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9991 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=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.69D-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 -0.000433742 -0.000540367 -0.000479929 2 6 0.000590170 -0.000622503 -0.000668050 3 6 0.000198261 -0.000535345 -0.000449735 4 6 0.000048756 -0.000461501 -0.000078077 5 6 0.000027369 -0.000244863 -0.000033216 6 6 -0.000758084 -0.000326725 -0.000136012 7 1 -0.000067148 0.000042953 0.000095852 8 1 -0.000079429 -0.000066686 -0.000053892 9 1 0.000063356 -0.000076256 -0.000074607 10 6 -0.000612301 0.000408040 0.000912085 11 6 -0.000628516 0.000303324 0.000929748 12 1 -0.000013038 -0.000006709 0.000013168 13 1 -0.000143362 -0.000036100 -0.000016045 14 1 -0.000098254 0.000071695 0.000112436 15 1 -0.000089617 0.000123401 0.000138397 16 1 -0.000066021 0.000033610 0.000108472 17 16 0.001619837 0.000399394 0.001679035 18 8 -0.000843750 0.001333922 -0.002069835 19 8 0.001285513 0.000200713 0.000070206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069835 RMS 0.000597637 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017027969 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30460 NET REACTION COORDINATE UP TO THIS POINT = 5.17616 # 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 -0.447979 1.992859 0.602492 2 6 0 -0.689326 1.253534 -0.695977 3 6 0 -1.442326 -0.042337 -0.410319 4 6 0 -0.800565 -0.837903 0.665656 5 6 0 0.419709 -0.158206 1.238930 6 6 0 0.135354 1.267417 1.569967 7 1 0 -2.943695 0.193500 -1.903700 8 1 0 -0.725665 3.033879 0.671401 9 1 0 -1.130585 1.871610 -1.503196 10 6 0 -2.520361 -0.402808 -1.107537 11 6 0 -1.199451 -2.049566 1.061125 12 1 0 0.882334 -0.727112 2.064841 13 1 0 0.406405 1.637914 2.551162 14 1 0 -0.699254 -2.622827 1.827770 15 1 0 -3.055988 -1.328047 -0.940431 16 1 0 -2.047629 -2.565660 0.634314 17 16 0 1.588879 -0.085293 -0.234308 18 8 0 1.714297 -1.453843 -0.715674 19 8 0 0.606850 0.888777 -1.224288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513562 0.000000 3 C 2.481237 1.525743 0.000000 4 C 2.853335 2.498104 1.484083 0.000000 5 C 2.405206 2.639476 2.490105 1.509868 0.000000 6 C 1.342591 2.411388 2.850625 2.475095 1.490921 7 H 3.968286 2.768474 2.130708 3.501198 4.616526 8 H 1.079621 2.245144 3.338686 3.872511 3.438514 9 H 2.216884 1.108301 2.225928 3.486301 3.747375 10 C 3.599748 2.503106 1.333496 2.508230 3.769582 11 C 4.137179 3.775989 2.500620 1.335526 2.496103 12 H 3.362505 3.743686 3.464012 2.191380 1.104448 13 H 2.157144 3.448519 3.874457 3.337901 2.224450 14 H 4.782154 4.625534 3.495730 2.132305 2.770048 15 H 4.495636 3.510756 2.130252 2.811883 4.265983 16 H 4.831148 4.266251 2.797285 2.131031 3.499879 17 S 3.027827 2.682501 3.036614 2.661917 1.882207 18 O 4.277003 3.620453 3.471290 2.934618 2.678639 19 O 2.380921 1.446455 2.393458 2.921323 2.683028 6 7 8 9 10 6 C 0.000000 7 H 4.764473 0.000000 8 H 2.160825 4.429284 0.000000 9 H 3.378162 2.502764 2.498739 0.000000 10 C 4.124500 1.081050 4.265720 2.694624 0.000000 11 C 3.611509 4.106570 5.120329 4.685734 3.026501 12 H 2.186556 5.588859 4.321156 4.851401 4.663421 13 H 1.083273 5.758064 2.600731 4.342208 5.110439 14 H 3.987108 5.185854 5.773751 5.610824 4.106208 15 H 4.819045 1.804328 5.201423 3.776465 1.082076 16 H 4.509251 3.854531 5.753590 5.009918 2.816993 17 S 2.682902 4.838266 3.988314 3.582601 4.212980 18 O 3.888762 5.081539 5.293112 4.446592 4.380703 19 O 2.858940 3.681221 3.157641 2.015548 3.385451 11 12 13 14 15 11 C 0.000000 12 H 2.662735 0.000000 13 H 4.289113 2.460968 0.000000 14 H 1.080079 2.480193 4.460907 0.000000 15 H 2.823747 4.990307 5.742500 3.859221 0.000000 16 H 1.080707 3.743174 5.231312 1.801589 2.242386 17 S 3.648464 2.489422 3.482316 3.990839 4.859818 18 O 3.464364 2.991916 4.684203 3.696059 4.777233 19 O 4.137595 3.674964 3.854271 4.832424 4.290835 16 17 18 19 16 H 0.000000 17 S 4.486749 0.000000 18 O 4.148577 1.456150 0.000000 19 O 4.736433 1.700956 2.640643 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): 1.3496394 1.1356184 0.9694654 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 352.9828458866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000807 0.000042 0.000514 Rot= 1.000000 0.000170 -0.000049 0.000074 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320715885093E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9991 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=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-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 -0.000348077 -0.000352702 -0.000333164 2 6 0.000384897 -0.000409425 -0.000442190 3 6 0.000080451 -0.000384018 -0.000325063 4 6 -0.000011914 -0.000345480 -0.000015044 5 6 -0.000001501 -0.000164434 -0.000038232 6 6 -0.000527676 -0.000213278 -0.000127110 7 1 -0.000043348 0.000023746 0.000069011 8 1 -0.000058276 -0.000047209 -0.000037631 9 1 0.000046120 -0.000056288 -0.000049308 10 6 -0.000358019 0.000261795 0.000683144 11 6 -0.000495986 0.000276435 0.000653625 12 1 -0.000009742 -0.000001939 0.000007085 13 1 -0.000097234 -0.000026846 -0.000020931 14 1 -0.000079401 0.000060197 0.000072291 15 1 -0.000042300 0.000099854 0.000101230 16 1 -0.000051213 0.000031888 0.000075768 17 16 0.001041507 0.000033222 0.000978266 18 8 -0.000331615 0.000952165 -0.001423521 19 8 0.000903328 0.000262317 0.000171776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001423521 RMS 0.000399743 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024169545 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30476 NET REACTION COORDINATE UP TO THIS POINT = 5.48092 # 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 -0.454429 1.987006 0.597199 2 6 0 -0.683247 1.246724 -0.703455 3 6 0 -1.438453 -0.047650 -0.414321 4 6 0 -0.800376 -0.841841 0.665007 5 6 0 0.419649 -0.161404 1.237908 6 6 0 0.126493 1.263535 1.567625 7 1 0 -2.954037 0.198424 -1.891672 8 1 0 -0.738491 3.026301 0.665108 9 1 0 -1.122725 1.861587 -1.514183 10 6 0 -2.528380 -0.398912 -1.097540 11 6 0 -1.209509 -2.045806 1.073221 12 1 0 0.880714 -0.727842 2.066394 13 1 0 0.388501 1.634228 2.551131 14 1 0 -0.715253 -2.614467 1.847047 15 1 0 -3.072072 -1.317586 -0.920491 16 1 0 -2.060821 -2.560059 0.650436 17 16 0 1.595412 -0.084109 -0.228143 18 8 0 1.712038 -1.444384 -0.734721 19 8 0 0.618583 0.892499 -1.221796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513960 0.000000 3 C 2.476146 1.526218 0.000000 4 C 2.850728 2.499703 1.484194 0.000000 5 C 2.406280 2.639715 2.489044 1.509857 0.000000 6 C 1.342612 2.411175 2.845412 2.471116 1.491678 7 H 3.954939 2.768985 2.130754 3.501002 4.615788 8 H 1.079554 2.245642 3.332310 3.868637 3.439600 9 H 2.218171 1.108366 2.225886 3.487306 3.747721 10 C 3.586923 2.503584 1.333459 2.507739 3.768501 11 C 4.130413 3.778132 2.501563 1.335499 2.496447 12 H 3.363263 3.743922 3.463400 2.191562 1.104455 13 H 2.157042 3.448352 3.867865 3.331938 2.224819 14 H 4.775322 4.627622 3.496477 2.132291 2.770662 15 H 4.480599 3.511307 2.130178 2.810826 4.264687 16 H 4.822771 4.268762 2.798794 2.131011 3.500200 17 S 3.028622 2.681292 3.039791 2.666773 1.880878 18 O 4.271068 3.602837 3.461086 2.938456 2.684693 19 O 2.378664 1.445308 2.401519 2.929404 2.683362 6 7 8 9 10 6 C 0.000000 7 H 4.752985 0.000000 8 H 2.161036 4.409383 0.000000 9 H 3.378720 2.502461 2.500700 0.000000 10 C 4.112807 1.081036 4.247671 2.694311 0.000000 11 C 3.602926 4.107375 5.110252 4.687206 3.027190 12 H 2.187053 5.588342 4.321922 4.851745 4.662681 13 H 1.083211 5.742177 2.600973 4.343072 5.094571 14 H 3.978129 5.186765 5.763313 5.612393 4.106910 15 H 4.804553 1.804276 5.179679 3.776184 1.082086 16 H 4.499494 3.856083 5.740748 5.011641 2.818615 17 S 2.683030 4.852282 3.989943 3.581605 4.226182 18 O 3.891988 5.080315 5.286930 4.424125 4.382441 19 O 2.856692 3.700552 3.155181 2.014143 3.403903 11 12 13 14 15 11 C 0.000000 12 H 2.663166 0.000000 13 H 4.275570 2.461020 0.000000 14 H 1.080034 2.480841 4.445831 0.000000 15 H 2.823886 4.989368 5.721969 3.859503 0.000000 16 H 1.080710 3.743605 5.215732 1.801498 2.243698 17 S 3.661883 2.487988 3.483343 4.006033 4.877112 18 O 3.487951 3.008451 4.693232 3.731804 4.789394 19 O 4.152428 3.675107 3.852023 4.847239 4.312330 16 17 18 19 16 H 0.000000 17 S 4.502252 0.000000 18 O 4.171074 1.456219 0.000000 19 O 4.754431 1.701559 2.625625 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): 1.3534711 1.1310184 0.9685813 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 352.9494499702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000854 0.000050 0.000539 Rot= 1.000000 0.000181 -0.000050 0.000081 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322585269603E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9991 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=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-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 -0.000219689 -0.000207778 -0.000174920 2 6 0.000201419 -0.000217801 -0.000225079 3 6 -0.000031454 -0.000242537 -0.000215294 4 6 -0.000053526 -0.000255218 0.000019433 5 6 0.000000882 -0.000104312 -0.000046913 6 6 -0.000279382 -0.000137258 -0.000079881 7 1 -0.000019815 0.000010634 0.000040629 8 1 -0.000034728 -0.000033238 -0.000019619 9 1 0.000028736 -0.000033881 -0.000022496 10 6 -0.000131440 0.000143122 0.000405506 11 6 -0.000325142 0.000258488 0.000388764 12 1 -0.000004456 -0.000002467 -0.000000476 13 1 -0.000052143 -0.000021163 -0.000019640 14 1 -0.000054747 0.000050633 0.000033336 15 1 -0.000002362 0.000074346 0.000055877 16 1 -0.000031792 0.000031231 0.000048388 17 16 0.000567118 -0.000104465 0.000409724 18 8 -0.000028043 0.000597123 -0.000744872 19 8 0.000470564 0.000194540 0.000147533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744872 RMS 0.000221702 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039886405 at pt 73 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 = 0.30467 NET REACTION COORDINATE UP TO THIS POINT = 5.78558 # 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 -0.461063 1.980543 0.593412 2 6 0 -0.678265 1.240436 -0.709758 3 6 0 -1.435235 -0.052863 -0.418357 4 6 0 -0.801271 -0.845505 0.664674 5 6 0 0.420004 -0.165761 1.235665 6 6 0 0.118842 1.258332 1.565424 7 1 0 -2.962805 0.202381 -1.881813 8 1 0 -0.751675 3.017939 0.661486 9 1 0 -1.116119 1.852839 -1.523275 10 6 0 -2.535274 -0.395842 -1.089376 11 6 0 -1.223407 -2.039761 1.087948 12 1 0 0.880126 -0.730593 2.065789 13 1 0 0.373197 1.628404 2.551092 14 1 0 -0.735849 -2.603678 1.869403 15 1 0 -3.085900 -1.308642 -0.903615 16 1 0 -2.079689 -2.550510 0.670946 17 16 0 1.601768 -0.082899 -0.223764 18 8 0 1.714986 -1.434866 -0.752720 19 8 0 0.628825 0.896645 -1.219084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514327 0.000000 3 C 2.471321 1.526612 0.000000 4 C 2.847344 2.501069 1.484301 0.000000 5 C 2.407362 2.639745 2.488061 1.509833 0.000000 6 C 1.342642 2.410841 2.840736 2.466594 1.492474 7 H 3.943008 2.769548 2.130803 3.500699 4.614932 8 H 1.079481 2.246156 3.326131 3.863764 3.440706 9 H 2.219407 1.108405 2.225844 3.488167 3.747822 10 C 3.575099 2.503996 1.333411 2.507122 3.767283 11 C 4.121721 3.780030 2.502317 1.335518 2.496898 12 H 3.364067 3.743956 3.462832 2.191671 1.104470 13 H 2.156966 3.448077 3.861958 3.325383 2.225212 14 H 4.766418 4.629536 3.497091 2.132328 2.771472 15 H 4.466497 3.511707 2.130058 2.809547 4.263104 16 H 4.812110 4.271020 2.800025 2.131064 3.500629 17 S 3.029991 2.680663 3.043379 2.673104 1.879725 18 O 4.267585 3.589810 3.456244 2.947524 2.690962 19 O 2.376517 1.444330 2.408957 2.937483 2.682928 6 7 8 9 10 6 C 0.000000 7 H 4.742892 0.000000 8 H 2.161278 4.391450 0.000000 9 H 3.379146 2.502561 2.502690 0.000000 10 C 4.102266 1.081022 4.230915 2.694223 0.000000 11 C 3.592636 4.107577 5.097522 4.688532 3.027245 12 H 2.187634 5.587676 4.322770 4.851855 4.661769 13 H 1.083139 5.728272 2.601298 4.343834 5.080333 14 H 3.967117 5.186995 5.749947 5.613859 4.106927 15 H 4.791229 1.804221 5.159210 3.776106 1.082081 16 H 4.487862 3.856797 5.724625 5.013238 2.819378 17 S 2.683126 4.864754 3.992187 3.580882 4.238200 18 O 3.895482 5.083026 5.283168 4.406576 4.388350 19 O 2.853837 3.717663 3.153128 2.012875 3.420361 11 12 13 14 15 11 C 0.000000 12 H 2.663634 0.000000 13 H 4.259739 2.461172 0.000000 14 H 1.079993 2.481610 4.427776 0.000000 15 H 2.823073 4.988072 5.703209 3.858689 0.000000 16 H 1.080728 3.744087 5.197588 1.801397 2.243644 17 S 3.678521 2.486429 3.483930 4.024938 4.892737 18 O 3.519674 3.022744 4.700977 3.774684 4.804914 19 O 4.168410 3.674432 3.849031 4.863470 4.331511 16 17 18 19 16 H 0.000000 17 S 4.521364 0.000000 18 O 4.203694 1.456169 0.000000 19 O 4.774007 1.701994 2.614036 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): 1.3576309 1.1251966 0.9672153 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 352.8829356412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000900 0.000047 0.000589 Rot= 1.000000 0.000182 -0.000045 0.000106 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323428225328E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9991 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=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-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 -0.000052161 -0.000073760 -0.000034974 2 6 0.000049399 -0.000051146 -0.000033715 3 6 -0.000091452 -0.000109879 -0.000090820 4 6 -0.000095432 -0.000227844 0.000067116 5 6 0.000001099 -0.000053836 -0.000031373 6 6 -0.000049795 -0.000065358 -0.000012908 7 1 0.000001627 0.000000304 0.000010972 8 1 -0.000006677 -0.000019111 -0.000004825 9 1 0.000009919 -0.000010532 0.000000060 10 6 0.000051430 0.000032126 0.000111184 11 6 -0.000104477 0.000252182 0.000109353 12 1 0.000000421 -0.000004408 -0.000004253 13 1 -0.000012173 -0.000014290 -0.000013277 14 1 -0.000026220 0.000043831 -0.000007451 15 1 0.000023526 0.000040522 0.000010247 16 1 -0.000000124 0.000034426 0.000021729 17 16 0.000146844 -0.000099094 0.000005741 18 8 0.000087567 0.000266682 -0.000148629 19 8 0.000066681 0.000059187 0.000045823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266682 RMS 0.000080937 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.103429979 at pt 149 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 = 0.30111 NET REACTION COORDINATE UP TO THIS POINT = 6.08669 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001291 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 -0.447346 2.054342 0.590315 2 6 0 -0.976774 1.398532 -0.506306 3 6 0 -1.468901 0.002526 -0.371798 4 6 0 -0.823648 -0.802340 0.699273 5 6 0 0.209920 -0.096642 1.488429 6 6 0 0.169917 1.277212 1.604559 7 1 0 -2.911687 0.140094 -1.940517 8 1 0 -0.365603 3.136064 0.612910 9 1 0 -1.261959 1.942055 -1.408523 10 6 0 -2.452463 -0.451316 -1.161362 11 6 0 -1.161806 -2.071200 0.974027 12 1 0 0.768603 -0.701509 2.203533 13 1 0 0.710530 1.785488 2.403761 14 1 0 -0.692595 -2.655028 1.752244 15 1 0 -2.866394 -1.447402 -1.085830 16 1 0 -1.922425 -2.617799 0.436803 17 16 0 1.575445 -0.125388 -0.427725 18 8 0 1.838956 -1.512829 -0.615301 19 8 0 0.765078 0.806158 -1.205781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383097 0.000000 3 C 2.485797 1.486308 0.000000 4 C 2.883420 2.514101 1.487062 0.000000 5 C 2.421847 2.760933 2.507732 1.479541 0.000000 6 C 1.419027 2.405279 2.866450 2.476136 1.379334 7 H 4.017765 2.717447 2.135752 3.495223 4.643075 8 H 1.085041 2.155271 3.464964 3.965891 3.398257 9 H 2.161378 1.091212 2.208935 3.488069 3.836019 10 C 3.656117 2.455340 1.340440 2.497643 3.772992 11 C 4.204496 3.776858 2.491163 1.341583 2.458683 12 H 3.416975 3.847043 3.483449 2.192767 1.090580 13 H 2.168305 3.386033 3.953809 3.457722 2.151943 14 H 4.856789 4.648994 3.489527 2.135035 2.725706 15 H 4.574219 3.464947 2.136615 2.788460 4.232620 16 H 4.901870 4.232566 2.779500 2.138245 3.465406 17 S 3.143138 2.973606 3.047545 2.735697 2.353110 18 O 4.405156 4.051695 3.646575 3.053254 3.014137 19 O 2.500779 1.968304 2.516349 2.956441 2.895171 6 7 8 9 10 6 C 0.000000 7 H 4.832896 0.000000 8 H 2.173817 4.688110 0.000000 9 H 3.401609 2.500337 2.513027 0.000000 10 C 4.185093 1.080618 4.513571 2.684514 0.000000 11 C 3.658267 4.055425 5.280146 4.668275 2.974846 12 H 2.152332 5.605888 4.306213 4.915136 4.664802 13 H 1.090565 5.890716 2.487824 4.295199 5.264782 14 H 4.028430 5.135520 5.911155 5.607833 4.054946 15 H 4.886809 1.803520 5.490705 3.763876 1.081310 16 H 4.573036 3.773097 5.963359 4.963236 2.743851 17 S 2.841299 4.742719 3.935437 3.645155 4.107128 18 O 3.936725 5.201631 5.289687 4.709681 4.454355 19 O 2.911034 3.808160 3.164576 2.332434 3.454821 11 12 13 14 15 11 C 0.000000 12 H 2.667249 0.000000 13 H 4.519273 2.495720 0.000000 14 H 1.080109 2.480927 4.702278 0.000000 15 H 2.745498 4.958777 5.951741 3.773384 0.000000 16 H 1.079778 3.746349 5.494571 1.801181 2.139934 17 S 3.639180 2.811837 3.523754 4.036749 4.680894 18 O 3.441267 3.122455 4.611613 3.649471 4.729271 19 O 4.091898 3.727800 3.740435 4.780641 4.275572 16 17 18 19 16 H 0.000000 17 S 4.381166 0.000000 18 O 4.059048 1.424645 0.000000 19 O 4.652336 1.459399 2.622895 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): 1.2931988 1.0959495 0.9333685 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 349.2250967168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= 0.010008 0.000696 -0.005720 Rot= 1.000000 -0.000136 0.000189 0.000392 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917814606765E-02 A.U. after 19 cycles NFock= 18 Conv=0.50D-08 -V/T= 1.0003 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.72D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-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 -0.000365853 0.000379457 0.000032942 2 6 -0.004080818 0.001289646 0.001782191 3 6 -0.000425430 0.000434240 0.000265686 4 6 -0.000206080 0.000180267 0.000164554 5 6 -0.002182521 -0.000068305 0.002514585 6 6 0.000114779 0.000094649 0.000394508 7 1 -0.000031726 -0.000006284 0.000037699 8 1 0.000172097 -0.000068766 -0.000054623 9 1 -0.000363985 0.000105052 0.000153712 10 6 0.000224500 -0.000200808 -0.000053504 11 6 0.000126078 0.000061500 -0.000194759 12 1 -0.000149834 -0.000004823 0.000163368 13 1 0.000103800 0.000003037 -0.000157067 14 1 -0.000015318 0.000008834 0.000005038 15 1 0.000115641 -0.000046691 -0.000090249 16 1 0.000055933 -0.000014671 -0.000064403 17 16 0.002295321 -0.000974726 -0.002753833 18 8 0.000596255 -0.000228439 0.000130936 19 8 0.004017161 -0.000943168 -0.002276781 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080818 RMS 0.001112093 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 = 0.000007808 at pt 16 Maximum DWI gradient std dev = 0.044111612 at pt 19 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 = 0.30498 NET REACTION COORDINATE UP TO THIS POINT = 0.30498 # 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 -0.450603 2.055769 0.588183 2 6 0 -1.000286 1.407554 -0.493732 3 6 0 -1.471196 0.004814 -0.369803 4 6 0 -0.825172 -0.801029 0.700289 5 6 0 0.196665 -0.094442 1.503532 6 6 0 0.170882 1.274932 1.607207 7 1 0 -2.913836 0.139389 -1.938663 8 1 0 -0.352876 3.136566 0.609566 9 1 0 -1.283610 1.947861 -1.398019 10 6 0 -2.451401 -0.452764 -1.161973 11 6 0 -1.161178 -2.071140 0.972736 12 1 0 0.759369 -0.701895 2.213382 13 1 0 0.720773 1.788347 2.396569 14 1 0 -0.693484 -2.654741 1.752135 15 1 0 -2.858673 -1.451754 -1.091980 16 1 0 -1.918616 -2.619055 0.432062 17 16 0 1.580144 -0.126889 -0.434382 18 8 0 1.841717 -1.514128 -0.614736 19 8 0 0.783792 0.800846 -1.215064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375817 0.000000 3 C 2.483096 1.484855 0.000000 4 C 2.883429 2.516781 1.487221 0.000000 5 C 2.424918 2.770874 2.510178 1.479396 0.000000 6 C 1.426311 2.408976 2.866739 2.474719 1.373535 7 H 4.015592 2.712516 2.135566 3.494420 4.645277 8 H 1.085417 2.150788 3.466652 3.966856 3.397144 9 H 2.156511 1.090844 2.206320 3.488475 3.844634 10 C 3.654993 2.452155 1.340788 2.496785 3.774330 11 C 4.205256 3.778587 2.491607 1.341756 2.456180 12 H 3.421990 3.856763 3.485356 2.193182 1.090652 13 H 2.171152 3.385394 3.954559 3.460084 2.148744 14 H 4.858259 4.651912 3.490084 2.135409 2.722003 15 H 4.574327 3.462246 2.137340 2.787616 4.232502 16 H 4.902388 4.232493 2.779902 2.138407 3.463543 17 S 3.151757 3.002775 3.054864 2.743626 2.381297 18 O 4.409752 4.077726 3.652748 3.057792 3.034594 19 O 2.519973 2.017759 2.536356 2.970411 2.921818 6 7 8 9 10 6 C 0.000000 7 H 4.835094 0.000000 8 H 2.176073 4.694151 0.000000 9 H 3.405843 2.494094 2.511908 0.000000 10 C 4.186844 1.080619 4.519452 2.680010 0.000000 11 C 3.656930 4.053947 5.282561 4.667744 2.973348 12 H 2.149793 5.607109 4.306170 4.923128 4.665205 13 H 1.090444 5.892681 2.482700 4.294403 5.267684 14 H 4.026221 5.134113 5.912759 5.608535 4.053517 15 H 4.888623 1.803233 5.497905 3.759237 1.081088 16 H 4.572756 3.770916 5.967430 4.960761 2.741829 17 S 2.849422 4.746538 3.934023 3.665279 4.109616 18 O 3.937966 5.205976 5.286219 4.729331 4.456100 19 O 2.926710 3.825385 3.174410 2.371343 3.469990 11 12 13 14 15 11 C 0.000000 12 H 2.665059 0.000000 13 H 4.523791 2.497269 0.000000 14 H 1.080181 2.477325 4.707064 0.000000 15 H 2.743753 4.957614 5.956566 3.771500 0.000000 16 H 1.079930 3.744357 5.500078 1.801337 2.137523 17 S 3.643479 2.831070 3.524334 4.042310 4.678761 18 O 3.442050 3.135196 4.607691 3.651071 4.724968 19 O 4.100936 3.743404 3.744733 4.788287 4.284496 16 17 18 19 16 H 0.000000 17 S 4.382115 0.000000 18 O 4.056692 1.423158 0.000000 19 O 4.659587 1.450632 2.615092 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): 1.2901239 1.0894662 0.9297104 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 348.8283650248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= 0.000007 0.000030 0.000000 Rot= 1.000000 -0.000009 -0.000026 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.828060776314E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0002 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=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-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 -0.000616614 0.000479791 -0.000071784 2 6 -0.006241346 0.002110916 0.003070306 3 6 -0.000787245 0.000660622 0.000567837 4 6 -0.000456787 0.000383821 0.000374733 5 6 -0.003548078 0.000276780 0.003938226 6 6 0.000162150 -0.000114000 0.000589914 7 1 -0.000051412 -0.000020676 0.000049432 8 1 0.000263673 -0.000049475 -0.000076092 9 1 -0.000583230 0.000174674 0.000250948 10 6 0.000336914 -0.000401272 -0.000154758 11 6 0.000185256 0.000032846 -0.000379595 12 1 -0.000243875 -0.000004937 0.000250295 13 1 0.000193166 0.000033574 -0.000193482 14 1 -0.000022608 0.000009352 -0.000003278 15 1 0.000196209 -0.000086993 -0.000150952 16 1 0.000100794 -0.000028465 -0.000113413 17 16 0.003627809 -0.001424240 -0.004578623 18 8 0.001035593 -0.000499117 0.000232071 19 8 0.006449630 -0.001533201 -0.003601784 ------------------------------------------------------------------- Cartesian Forces: Max 0.006449630 RMS 0.001775201 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 = 0.000005547 at pt 14 Maximum DWI gradient std dev = 0.025646555 at pt 25 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 = 0.30498 NET REACTION COORDINATE UP TO THIS POINT = 0.60996 # 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 -0.453458 2.057316 0.586848 2 6 0 -1.023264 1.416001 -0.481337 3 6 0 -1.474250 0.007260 -0.367289 4 6 0 -0.827302 -0.799449 0.701841 5 6 0 0.183215 -0.092330 1.518330 6 6 0 0.171728 1.273399 1.609727 7 1 0 -2.916137 0.138307 -1.936909 8 1 0 -0.341320 3.137109 0.606543 9 1 0 -1.308405 1.954696 -1.385758 10 6 0 -2.450245 -0.454462 -1.162755 11 6 0 -1.160507 -2.071151 0.971178 12 1 0 0.748256 -0.701898 2.224594 13 1 0 0.730401 1.790965 2.390020 14 1 0 -0.694353 -2.654551 1.751737 15 1 0 -2.849942 -1.456711 -1.098904 16 1 0 -1.914086 -2.620635 0.426475 17 16 0 1.585233 -0.128707 -0.441073 18 8 0 1.844796 -1.515851 -0.614049 19 8 0 0.802187 0.796368 -1.225133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370031 0.000000 3 C 2.480953 1.483559 0.000000 4 C 2.883416 2.519232 1.487400 0.000000 5 C 2.427754 2.780166 2.512502 1.479126 0.000000 6 C 1.432363 2.412652 2.867220 2.473665 1.368832 7 H 4.014565 2.708165 2.135396 3.493654 4.647348 8 H 1.085779 2.147264 3.468118 3.967587 3.396435 9 H 2.152358 1.090630 2.203926 3.489247 3.853436 10 C 3.654764 2.449334 1.341089 2.495933 3.775509 11 C 4.206170 3.780062 2.491931 1.341937 2.453711 12 H 3.426308 3.865986 3.487162 2.193325 1.090712 13 H 2.173452 3.385356 3.955357 3.462172 2.146173 14 H 4.859700 4.654482 3.490522 2.135734 2.718378 15 H 4.575291 3.459858 2.137989 2.786709 4.232197 16 H 4.903303 4.232272 2.780171 2.138609 3.461668 17 S 3.160946 3.031832 3.063392 2.752540 2.409614 18 O 4.414934 4.103552 3.660167 3.063479 3.055209 19 O 2.539668 2.066265 2.557491 2.985816 2.949492 6 7 8 9 10 6 C 0.000000 7 H 4.837558 0.000000 8 H 2.177846 4.700175 0.000000 9 H 3.409969 2.487536 2.510502 0.000000 10 C 4.188903 1.080622 4.525192 2.675363 0.000000 11 C 3.656312 4.052272 5.284884 4.667383 2.971663 12 H 2.147614 5.608193 4.306186 4.931733 4.665380 13 H 1.090343 5.894984 2.478201 4.294187 5.270737 14 H 4.024805 5.132493 5.914341 5.609464 4.051891 15 H 4.890877 1.802974 5.504990 3.754506 1.080897 16 H 4.573206 3.768481 5.971402 4.958295 2.739604 17 S 2.858265 4.750911 3.933785 3.688650 4.112424 18 O 3.940082 5.210822 5.283842 4.752147 4.458139 19 O 2.943038 3.842604 3.184606 2.412908 3.485224 11 12 13 14 15 11 C 0.000000 12 H 2.662571 0.000000 13 H 4.528200 2.498410 0.000000 14 H 1.080245 2.473372 4.711682 0.000000 15 H 2.741708 4.956048 5.961447 3.769289 0.000000 16 H 1.080053 3.742039 5.505547 1.801449 2.134790 17 S 3.647826 2.852168 3.525758 4.047817 4.676229 18 O 3.442840 3.150050 4.604491 3.652514 4.720079 19 O 4.110793 3.761427 3.750162 4.796899 4.293059 16 17 18 19 16 H 0.000000 17 S 4.382646 0.000000 18 O 4.053694 1.421781 0.000000 19 O 4.667105 1.443494 2.608987 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): 1.2867871 1.0827038 0.9257717 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 348.4065441084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000048 0.000031 0.000023 Rot= 1.000000 -0.000018 -0.000020 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708013045988E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0002 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=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-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 -0.000676478 0.000558996 0.000026951 2 6 -0.007164004 0.002401878 0.003705852 3 6 -0.001186628 0.000825440 0.000880040 4 6 -0.000787377 0.000547515 0.000633853 5 6 -0.004268065 0.000441083 0.004580131 6 6 0.000174293 -0.000043711 0.000682009 7 1 -0.000063538 -0.000037845 0.000051122 8 1 0.000276140 -0.000037232 -0.000078437 9 1 -0.000750141 0.000220280 0.000349023 10 6 0.000419299 -0.000576226 -0.000253435 11 6 0.000220736 -0.000002436 -0.000550207 12 1 -0.000344066 0.000004799 0.000337271 13 1 0.000219107 0.000042643 -0.000192517 14 1 -0.000025181 0.000005982 -0.000015413 15 1 0.000261257 -0.000120668 -0.000199123 16 1 0.000140861 -0.000042926 -0.000159122 17 16 0.004616938 -0.001846639 -0.005572207 18 8 0.001371345 -0.000811305 0.000335165 19 8 0.007565501 -0.001529626 -0.004560955 ------------------------------------------------------------------- Cartesian Forces: Max 0.007565501 RMS 0.002122193 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 = 0.000003918 at pt 33 Maximum DWI gradient std dev = 0.014412675 at pt 24 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 = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.91497 # 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 -0.455943 2.058965 0.586282 2 6 0 -1.045427 1.423817 -0.469086 3 6 0 -1.478185 0.009879 -0.364134 4 6 0 -0.830215 -0.797575 0.704046 5 6 0 0.169635 -0.090219 1.532728 6 6 0 0.172455 1.272596 1.612134 7 1 0 -2.918451 0.136708 -1.935425 8 1 0 -0.331285 3.137743 0.603962 9 1 0 -1.335979 1.962385 -1.371723 10 6 0 -2.448972 -0.456445 -1.163734 11 6 0 -1.159813 -2.071267 0.969303 12 1 0 0.734957 -0.701436 2.237406 13 1 0 0.739188 1.793335 2.384323 14 1 0 -0.695130 -2.654571 1.750885 15 1 0 -2.840134 -1.462300 -1.106590 16 1 0 -1.908793 -2.622568 0.419918 17 16 0 1.590737 -0.130803 -0.447884 18 8 0 1.848206 -1.518038 -0.613196 19 8 0 0.820204 0.792741 -1.235940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365542 0.000000 3 C 2.479319 1.482402 0.000000 4 C 2.883361 2.521336 1.487567 0.000000 5 C 2.430247 2.788536 2.514640 1.478772 0.000000 6 C 1.437232 2.416109 2.867874 2.472970 1.365129 7 H 4.014726 2.704629 2.135277 3.492910 4.649285 8 H 1.086100 2.144521 3.469311 3.968082 3.396065 9 H 2.148854 1.090519 2.201758 3.490272 3.862109 10 C 3.655408 2.447011 1.341360 2.495065 3.776524 11 C 4.207251 3.781224 2.492104 1.342120 2.451414 12 H 3.429908 3.874476 3.488836 2.193216 1.090755 13 H 2.175282 3.385755 3.956195 3.463982 2.144150 14 H 4.861166 4.656633 3.490813 2.136014 2.715017 15 H 4.577062 3.457898 2.138564 2.785685 4.231704 16 H 4.904611 4.231898 2.780277 2.138845 3.459914 17 S 3.170723 3.060499 3.073286 2.762705 2.438032 18 O 4.420724 4.128969 3.668983 3.070527 3.075916 19 O 2.559759 2.113504 2.579827 3.002755 2.977982 6 7 8 9 10 6 C 0.000000 7 H 4.840363 0.000000 8 H 2.179206 4.706179 0.000000 9 H 3.413882 2.480943 2.508825 0.000000 10 C 4.191290 1.080623 4.530732 2.670722 0.000000 11 C 3.656445 4.050358 5.287127 4.667096 2.969752 12 H 2.145734 5.609135 4.306310 4.940701 4.665317 13 H 1.090244 5.897708 2.474476 4.294506 5.273954 14 H 4.024251 5.130621 5.915971 5.610495 4.050028 15 H 4.893548 1.802754 5.511869 3.749833 1.080748 16 H 4.574416 3.765720 5.975248 4.955794 2.737122 17 S 2.867879 4.755746 3.934964 3.714914 4.115548 18 O 3.943079 5.216080 5.282797 4.777839 4.460473 19 O 2.959961 3.859689 3.195340 2.456752 3.500456 11 12 13 14 15 11 C 0.000000 12 H 2.659827 0.000000 13 H 4.532509 2.499097 0.000000 14 H 1.080299 2.469127 4.716183 0.000000 15 H 2.739280 4.954039 5.966337 3.766659 0.000000 16 H 1.080152 3.739442 5.510979 1.801520 2.131630 17 S 3.652307 2.875546 3.528292 4.053293 4.673265 18 O 3.443624 3.167348 4.602199 3.653649 4.714561 19 O 4.121420 3.782058 3.756868 4.806384 4.301165 16 17 18 19 16 H 0.000000 17 S 4.382772 0.000000 18 O 4.049982 1.420577 0.000000 19 O 4.674787 1.437946 2.604668 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): 1.2832002 1.0756830 0.9215555 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 347.9608219490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000105 0.000028 0.000048 Rot= 1.000000 -0.000029 -0.000011 -0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573900969380E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0002 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=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.31D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-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 -0.000655290 0.000591815 0.000161608 2 6 -0.007276121 0.002400163 0.003955635 3 6 -0.001538759 0.000914369 0.001147683 4 6 -0.001108609 0.000671373 0.000886383 5 6 -0.004552176 0.000571678 0.004712837 6 6 0.000161170 0.000071821 0.000702857 7 1 -0.000064447 -0.000056241 0.000042761 8 1 0.000251102 -0.000023694 -0.000070056 9 1 -0.000847150 0.000242983 0.000425543 10 6 0.000479272 -0.000707659 -0.000337835 11 6 0.000239076 -0.000040778 -0.000691415 12 1 -0.000418452 0.000018574 0.000395292 13 1 0.000215189 0.000043766 -0.000171430 14 1 -0.000022143 -0.000001397 -0.000031564 15 1 0.000305535 -0.000139504 -0.000228538 16 1 0.000170360 -0.000052510 -0.000193502 17 16 0.005172794 -0.002119323 -0.006069930 18 8 0.001596644 -0.001056085 0.000429106 19 8 0.007892005 -0.001329349 -0.005065435 ------------------------------------------------------------------- Cartesian Forces: Max 0.007892005 RMS 0.002258088 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 = 0.000002581 at pt 45 Maximum DWI gradient std dev = 0.009822130 at pt 47 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 = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 1.22000 # 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 -0.458138 2.060687 0.586346 2 6 0 -1.066664 1.431037 -0.456925 3 6 0 -1.482967 0.012639 -0.360350 4 6 0 -0.833928 -0.795425 0.706908 5 6 0 0.156000 -0.088006 1.546658 6 6 0 0.173066 1.272387 1.614441 7 1 0 -2.920572 0.134546 -1.934383 8 1 0 -0.322730 3.138487 0.601825 9 1 0 -1.365599 1.970669 -1.356136 10 6 0 -2.447568 -0.458681 -1.164910 11 6 0 -1.159091 -2.071489 0.967116 12 1 0 0.719808 -0.700499 2.251496 13 1 0 0.747167 1.795483 2.379433 14 1 0 -0.695700 -2.654884 1.749459 15 1 0 -2.829423 -1.468361 -1.114854 16 1 0 -1.902845 -2.624762 0.412484 17 16 0 1.596557 -0.133121 -0.454863 18 8 0 1.851926 -1.520607 -0.612164 19 8 0 0.837878 0.789806 -1.247253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362049 0.000000 3 C 2.478107 1.481381 0.000000 4 C 2.883250 2.523055 1.487703 0.000000 5 C 2.432334 2.795844 2.516550 1.478371 0.000000 6 C 1.441116 2.419227 2.868661 2.472550 1.362188 7 H 4.015928 2.701989 2.135216 3.492184 4.651072 8 H 1.086382 2.142376 3.470282 3.968379 3.395902 9 H 2.145886 1.090479 2.199829 3.491433 3.870351 10 C 3.656767 2.445235 1.341608 2.494180 3.777376 11 C 4.208468 3.782079 2.492118 1.342303 2.449395 12 H 3.432846 3.882070 3.490347 2.192911 1.090790 13 H 2.176752 3.386403 3.957075 3.465545 2.142550 14 H 4.862703 4.658379 3.490954 2.136260 2.712081 15 H 4.579438 3.456399 2.139060 2.784539 4.231049 16 H 4.906205 4.231380 2.780190 2.139099 3.458370 17 S 3.180988 3.088582 3.084420 2.774098 2.466439 18 O 4.427018 4.153850 3.679099 3.078905 3.096614 19 O 2.580093 2.159415 2.603249 3.021033 3.006900 6 7 8 9 10 6 C 0.000000 7 H 4.843494 0.000000 8 H 2.180260 4.712196 0.000000 9 H 3.417516 2.474602 2.506987 0.000000 10 C 4.193938 1.080620 4.536067 2.666264 0.000000 11 C 3.657209 4.048223 5.289309 4.666818 2.967636 12 H 2.144072 5.609924 4.306520 4.949653 4.665037 13 H 1.090152 5.900849 2.471483 4.295223 5.277305 14 H 4.024481 5.128515 5.917712 5.611526 4.047950 15 H 4.896498 1.802567 5.518472 3.745387 1.080635 16 H 4.576231 3.762624 5.978934 4.953245 2.734374 17 S 2.878159 4.760786 3.937471 3.743340 4.118871 18 O 3.946791 5.221545 5.282997 4.805722 4.463056 19 O 2.977273 3.876526 3.206619 2.502319 3.515629 11 12 13 14 15 11 C 0.000000 12 H 2.656972 0.000000 13 H 4.536730 2.499408 0.000000 14 H 1.080343 2.464817 4.720645 0.000000 15 H 2.736490 4.951663 5.971156 3.763628 0.000000 16 H 1.080231 3.736718 5.516341 1.801557 2.128044 17 S 3.656896 2.900859 3.531884 4.058665 4.669877 18 O 3.444390 3.186662 4.600717 3.654346 4.708552 19 O 4.132592 3.804759 3.764633 4.816433 4.308821 16 17 18 19 16 H 0.000000 17 S 4.382508 0.000000 18 O 4.045661 1.419533 0.000000 19 O 4.682474 1.433621 2.601853 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): 1.2794554 1.0684831 0.9171171 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 347.4988118497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000150 0.000024 0.000067 Rot= 1.000000 -0.000038 -0.000002 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.436004481935E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0001 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=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000607230 0.000594685 0.000285444 2 6 -0.006953030 0.002252775 0.003971538 3 6 -0.001810169 0.000946524 0.001350502 4 6 -0.001381074 0.000751602 0.001100188 5 6 -0.004558033 0.000669606 0.004556608 6 6 0.000133381 0.000183321 0.000684853 7 1 -0.000055616 -0.000072583 0.000027300 8 1 0.000211915 -0.000012028 -0.000057693 9 1 -0.000881560 0.000245596 0.000476869 10 6 0.000524214 -0.000787599 -0.000401693 11 6 0.000248175 -0.000073898 -0.000794684 12 1 -0.000463665 0.000033241 0.000423340 13 1 0.000197278 0.000040895 -0.000144827 14 1 -0.000014351 -0.000010867 -0.000049390 15 1 0.000329405 -0.000145575 -0.000240756 16 1 0.000188342 -0.000056443 -0.000214972 17 16 0.005390183 -0.002261947 -0.006258277 18 8 0.001728833 -0.001209566 0.000507821 19 8 0.007773001 -0.001087740 -0.005222172 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773001 RMS 0.002266122 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= -0.0004334861 Current lowest Hessian eigenvalue = 0.0000523126 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001595 at pt 45 Maximum DWI gradient std dev = 0.007489124 at pt 47 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.52504 # 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 -0.460134 2.062464 0.586923 2 6 0 -1.086979 1.437722 -0.444817 3 6 0 -1.488529 0.015507 -0.355977 4 6 0 -0.838418 -0.793033 0.710400 5 6 0 0.142376 -0.085642 1.560096 6 6 0 0.173559 1.272651 1.616665 7 1 0 -2.922294 0.131838 -1.933925 8 1 0 -0.315517 3.139347 0.600098 9 1 0 -1.396510 1.979282 -1.339282 10 6 0 -2.446019 -0.461113 -1.166273 11 6 0 -1.158332 -2.071809 0.964647 12 1 0 0.703223 -0.699106 2.266496 13 1 0 0.754424 1.797440 2.375243 14 1 0 -0.695948 -2.655541 1.747380 15 1 0 -2.818021 -1.474708 -1.123493 16 1 0 -1.896380 -2.627115 0.404324 17 16 0 1.602609 -0.135617 -0.462039 18 8 0 1.855927 -1.523468 -0.610952 19 8 0 0.855259 0.787407 -1.258887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359310 0.000000 3 C 2.477235 1.480484 0.000000 4 C 2.883090 2.524397 1.487798 0.000000 5 C 2.434018 2.802076 2.518218 1.477952 0.000000 6 C 1.444209 2.421965 2.869542 2.472340 1.359828 7 H 4.017988 2.700215 2.135213 3.491473 4.652708 8 H 1.086631 2.140684 3.471083 3.968527 3.395854 9 H 2.143358 1.090487 2.198129 3.492620 3.877947 10 C 3.658671 2.443985 1.341839 2.493282 3.778076 11 C 4.209794 3.782657 2.491980 1.342480 2.447705 12 H 3.435205 3.888712 3.491678 2.192468 1.090820 13 H 2.177952 3.387167 3.957990 3.466900 2.141276 14 H 4.864344 4.659769 3.490959 2.136484 2.709658 15 H 4.582220 3.455338 2.139479 2.783285 4.230261 16 H 4.907983 4.230730 2.779901 2.139352 3.457083 17 S 3.191675 3.116019 3.096647 2.786651 2.494756 18 O 4.433729 4.178151 3.690372 3.088528 3.117219 19 O 2.600585 2.204066 2.627627 3.040465 3.035965 6 7 8 9 10 6 C 0.000000 7 H 4.846902 0.000000 8 H 2.181092 4.718227 0.000000 9 H 3.420828 2.468738 2.505092 0.000000 10 C 4.196769 1.080610 4.541191 2.662129 0.000000 11 C 3.658480 4.045905 5.291444 4.666493 2.965350 12 H 2.142580 5.610560 4.306790 4.958253 4.664577 13 H 1.090067 5.904355 2.469135 4.296193 5.280741 14 H 4.025398 5.126218 5.919605 5.612473 4.045694 15 H 4.899592 1.802405 5.524744 3.741298 1.080551 16 H 4.578493 3.759220 5.982437 4.950649 2.731381 17 S 2.889016 4.765787 3.941159 3.773204 4.122291 18 O 3.951066 5.227016 5.284285 4.835088 4.465840 19 O 2.994825 3.892988 3.218411 2.549018 3.530697 11 12 13 14 15 11 C 0.000000 12 H 2.654150 0.000000 13 H 4.540870 2.499437 0.000000 14 H 1.080377 2.460651 4.725128 0.000000 15 H 2.733391 4.949015 5.975824 3.760249 0.000000 16 H 1.080298 3.734012 5.521592 1.801568 2.124074 17 S 3.661566 2.927682 3.536424 4.063855 4.666118 18 O 3.445134 3.207493 4.599902 3.654503 4.702220 19 O 4.144124 3.828990 3.773226 4.826777 4.316073 16 17 18 19 16 H 0.000000 17 S 4.381903 0.000000 18 O 4.040871 1.418618 0.000000 19 O 4.690069 1.430200 2.600250 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): 1.2756312 1.0611654 0.9125046 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 347.0267831093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000180 0.000020 0.000079 Rot= 1.000000 -0.000046 0.000006 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300376602218E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0001 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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.51D-08 Max=8.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-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 -0.000563778 0.000578705 0.000379512 2 6 -0.006436328 0.002049784 0.003854482 3 6 -0.001992251 0.000938387 0.001484197 4 6 -0.001585291 0.000790038 0.001259836 5 6 -0.004397721 0.000736336 0.004256693 6 6 0.000095956 0.000266313 0.000648478 7 1 -0.000040136 -0.000084510 0.000008524 8 1 0.000171571 -0.000003044 -0.000045271 9 1 -0.000868511 0.000234044 0.000503733 10 6 0.000557042 -0.000816179 -0.000442821 11 6 0.000252385 -0.000096873 -0.000856650 12 1 -0.000482004 0.000046295 0.000426708 13 1 0.000175031 0.000036451 -0.000119836 14 1 -0.000003533 -0.000020340 -0.000066424 15 1 0.000336013 -0.000141632 -0.000239422 16 1 0.000195844 -0.000055390 -0.000224160 17 16 0.005371994 -0.002305996 -0.006248722 18 8 0.001787697 -0.001278876 0.000567164 19 8 0.007426021 -0.000873512 -0.005146020 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426021 RMS 0.002201113 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 = 0.000000936 at pt 45 Maximum DWI gradient std dev = 0.005973970 at pt 47 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.83011 # 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 -0.462029 2.064279 0.587916 2 6 0 -1.106447 1.443946 -0.432742 3 6 0 -1.494783 0.018453 -0.351074 4 6 0 -0.843622 -0.790444 0.714470 5 6 0 0.128815 -0.083114 1.573051 6 6 0 0.173918 1.273276 1.618823 7 1 0 -2.923454 0.128659 -1.934134 8 1 0 -0.309470 3.140313 0.598729 9 1 0 -1.428053 1.988002 -1.321457 10 6 0 -2.444322 -0.463666 -1.167800 11 6 0 -1.157532 -2.072210 0.961943 12 1 0 0.685622 -0.697294 2.282061 13 1 0 0.761064 1.799234 2.371619 14 1 0 -0.695785 -2.656556 1.744629 15 1 0 -2.806151 -1.481154 -1.132323 16 1 0 -1.889547 -2.629528 0.395624 17 16 0 1.608830 -0.138257 -0.469420 18 8 0 1.860177 -1.526540 -0.609568 19 8 0 0.872411 0.785405 -1.270715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357141 0.000000 3 C 2.476628 1.479697 0.000000 4 C 2.882893 2.525405 1.487854 0.000000 5 C 2.435341 2.807310 2.519651 1.477536 0.000000 6 C 1.446681 2.424331 2.870477 2.472282 1.357911 7 H 4.020693 2.699198 2.135258 3.490782 4.654196 8 H 1.086848 2.139337 3.471758 3.968572 3.395861 9 H 2.141197 1.090524 2.196638 3.493754 3.884782 10 C 3.660947 2.443195 1.342053 2.492382 3.778640 11 C 4.211195 3.783002 2.491710 1.342649 2.446353 12 H 3.437079 3.894428 3.492829 2.191941 1.090846 13 H 2.178945 3.387959 3.958924 3.468081 2.140253 14 H 4.866098 4.660869 3.490851 2.136693 2.707769 15 H 4.585218 3.454651 2.139827 2.781950 4.229373 16 H 4.909848 4.229967 2.779424 2.139592 3.456060 17 S 3.202746 3.142839 3.109819 2.800261 2.522929 18 O 4.440788 4.201894 3.702645 3.099265 3.137661 19 O 2.621213 2.247610 2.652840 3.060887 3.065006 6 7 8 9 10 6 C 0.000000 7 H 4.850501 0.000000 8 H 2.181762 4.724231 0.000000 9 H 3.423798 2.463484 2.503230 0.000000 10 C 4.199692 1.080594 4.546084 2.658399 0.000000 11 C 3.660126 4.043460 5.293536 4.666092 2.962946 12 H 2.141231 5.611054 4.307092 4.966263 4.663976 13 H 1.089988 5.908130 2.467322 4.297287 5.284194 14 H 4.026883 5.123791 5.921656 5.613289 4.043315 15 H 4.902703 1.802265 5.530634 3.737642 1.080491 16 H 4.581046 3.755573 5.985729 4.948022 2.728192 17 S 2.900372 4.770559 3.945863 3.803893 4.125732 18 O 3.955776 5.232331 5.286479 4.865311 4.468785 19 O 3.012530 3.908968 3.230673 2.596333 3.545629 11 12 13 14 15 11 C 0.000000 12 H 2.651475 0.000000 13 H 4.544917 2.499272 0.000000 14 H 1.080402 2.456792 4.729650 0.000000 15 H 2.730063 4.946204 5.980266 3.756603 0.000000 16 H 1.080355 3.731443 5.526683 1.801559 2.119799 17 S 3.666297 2.955585 3.541762 4.068796 4.662067 18 O 3.445863 3.229357 4.599597 3.654056 4.695738 19 O 4.155886 3.854284 3.782439 4.837214 4.322992 16 17 18 19 16 H 0.000000 17 S 4.381025 0.000000 18 O 4.035768 1.417797 0.000000 19 O 4.697538 1.427424 2.599594 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): 1.2717914 1.0537705 0.9077570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5494392615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000196 0.000016 0.000084 Rot= 1.000000 -0.000052 0.000013 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170392936559E-02 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0000 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=6.33D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-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 -0.000537950 0.000550930 0.000443685 2 6 -0.005862377 0.001837543 0.003665100 3 6 -0.002091628 0.000903612 0.001554813 4 6 -0.001717021 0.000792942 0.001362333 5 6 -0.004144890 0.000772476 0.003898629 6 6 0.000050788 0.000316569 0.000604598 7 1 -0.000021642 -0.000090850 -0.000009973 8 1 0.000135310 0.000003125 -0.000034342 9 1 -0.000824688 0.000214526 0.000509900 10 6 0.000577882 -0.000799199 -0.000462017 11 6 0.000253320 -0.000107772 -0.000878501 12 1 -0.000479132 0.000056484 0.000412677 13 1 0.000152731 0.000031505 -0.000099123 14 1 0.000008350 -0.000028120 -0.000080470 15 1 0.000329634 -0.000130838 -0.000228941 16 1 0.000194947 -0.000050816 -0.000223043 17 16 0.005207479 -0.002282598 -0.006106201 18 8 0.001791873 -0.001284495 0.000605538 19 8 0.006977013 -0.000705024 -0.004934662 ------------------------------------------------------------------- Cartesian Forces: Max 0.006977013 RMS 0.002096706 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 = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005107288 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 2.13518 # 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 -0.463926 2.066121 0.589254 2 6 0 -1.125182 1.449780 -0.420688 3 6 0 -1.501629 0.021452 -0.345709 4 6 0 -0.849456 -0.787706 0.719048 5 6 0 0.115362 -0.080433 1.585544 6 6 0 0.174114 1.274166 1.620929 7 1 0 -2.923955 0.125135 -1.935022 8 1 0 -0.304432 3.141362 0.597673 9 1 0 -1.459723 1.996666 -1.302931 10 6 0 -2.442482 -0.466255 -1.169464 11 6 0 -1.156687 -2.072668 0.959067 12 1 0 0.667375 -0.695111 2.297899 13 1 0 0.767173 1.800885 2.368432 14 1 0 -0.695157 -2.657898 1.741245 15 1 0 -2.794009 -1.487530 -1.141203 16 1 0 -1.882482 -2.631917 0.386581 17 16 0 1.615180 -0.141015 -0.476996 18 8 0 1.864645 -1.529757 -0.608027 19 8 0 0.889399 0.783688 -1.282666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355403 0.000000 3 C 2.476218 1.479005 0.000000 4 C 2.882674 2.526136 1.487875 0.000000 5 C 2.436363 2.811667 2.520869 1.477134 0.000000 6 C 1.448669 2.426358 2.871424 2.472327 1.356334 7 H 4.023821 2.698791 2.135340 3.490116 4.655544 8 H 1.087039 2.138256 3.472332 3.968547 3.395892 9 H 2.139345 1.090575 2.195336 3.494789 3.890825 10 C 3.663427 2.442772 1.342249 2.491493 3.779086 11 C 4.212630 3.783168 2.491338 1.342806 2.445318 12 H 3.438562 3.899299 3.493810 2.191375 1.090870 13 H 2.179778 3.388727 3.959849 3.469115 2.139422 14 H 4.867946 4.661747 3.490657 2.136893 2.706383 15 H 4.588267 3.454260 2.140112 2.780570 4.228417 16 H 4.911714 4.229117 2.778788 2.139811 3.455281 17 S 3.214190 3.169129 3.123800 2.814811 2.550920 18 O 4.448152 4.225139 3.715758 3.110966 3.157892 19 O 2.642008 2.290245 2.678788 3.082167 3.093940 6 7 8 9 10 6 C 0.000000 7 H 4.854183 0.000000 8 H 2.182311 4.730123 0.000000 9 H 3.426425 2.458890 2.501464 0.000000 10 C 4.202610 1.080573 4.550707 2.655110 0.000000 11 C 3.662020 4.040956 5.295570 4.665613 2.960486 12 H 2.140010 5.611423 4.307401 4.973548 4.663281 13 H 1.089914 5.912045 2.465929 4.298407 5.287581 14 H 4.028800 5.121303 5.923836 5.613958 4.040875 15 H 4.905720 1.802143 5.536093 3.734447 1.080450 16 H 4.583741 3.751778 5.988786 4.945397 2.724879 17 S 2.912163 4.774978 3.951433 3.834955 4.129154 18 O 3.960823 5.237392 5.289420 4.895914 4.471867 19 O 3.030357 3.924401 3.243384 2.643880 3.560421 11 12 13 14 15 11 C 0.000000 12 H 2.649026 0.000000 13 H 4.548841 2.498985 0.000000 14 H 1.080419 2.453342 4.734185 0.000000 15 H 2.726600 4.943332 5.984415 3.752792 0.000000 16 H 1.080407 3.729092 5.531558 1.801536 2.115331 17 S 3.671076 2.984191 3.547753 4.073444 4.657813 18 O 3.446590 3.251844 4.599665 3.652994 4.689256 19 O 4.167805 3.880282 3.792116 4.847614 4.329657 16 17 18 19 16 H 0.000000 17 S 4.379954 0.000000 18 O 4.030504 1.417041 0.000000 19 O 4.704898 1.425110 2.599667 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): 1.2679859 1.0463204 0.9029029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0699182737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000203 0.000014 0.000086 Rot= 1.000000 -0.000057 0.000019 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.478046592377E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 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=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-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 -0.000532728 0.000515680 0.000484350 2 6 -0.005298766 0.001636693 0.003439226 3 6 -0.002121496 0.000852355 0.001572592 4 6 -0.001781658 0.000768363 0.001411801 5 6 -0.003845601 0.000781109 0.003528322 6 6 -0.000001048 0.000338215 0.000559097 7 1 -0.000003318 -0.000091526 -0.000025556 8 1 0.000104145 0.000006905 -0.000025002 9 1 -0.000764005 0.000191753 0.000500414 10 6 0.000585636 -0.000745841 -0.000461722 11 6 0.000250856 -0.000106843 -0.000864448 12 1 -0.000461276 0.000063479 0.000387853 13 1 0.000131751 0.000026560 -0.000082802 14 1 0.000019565 -0.000033175 -0.000090215 15 1 0.000314444 -0.000115942 -0.000213235 16 1 0.000187975 -0.000044268 -0.000214018 17 16 0.004962257 -0.002214948 -0.005872483 18 8 0.001756771 -0.001247663 0.000623376 19 8 0.006496497 -0.000580905 -0.004657549 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496497 RMS 0.001972849 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004732011 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.44027 # 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 -0.465925 2.067973 0.590890 2 6 0 -1.143303 1.455290 -0.408653 3 6 0 -1.508970 0.024480 -0.339955 4 6 0 -0.855826 -0.784868 0.724055 5 6 0 0.102055 -0.077628 1.597601 6 6 0 0.174111 1.275241 1.622998 7 1 0 -2.923772 0.121420 -1.936535 8 1 0 -0.300298 3.142473 0.596909 9 1 0 -1.491176 2.005169 -1.283923 10 6 0 -2.440518 -0.468795 -1.171228 11 6 0 -1.155800 -2.073156 0.956094 12 1 0 0.648792 -0.692609 2.313784 13 1 0 0.772801 1.802405 2.365579 14 1 0 -0.694048 -2.659502 1.737319 15 1 0 -2.781763 -1.493692 -1.150035 16 1 0 -1.875305 -2.634221 0.377389 17 16 0 1.621637 -0.143874 -0.484745 18 8 0 1.869301 -1.533070 -0.606350 19 8 0 0.906295 0.782160 -1.294717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353997 0.000000 3 C 2.475940 1.478394 0.000000 4 C 2.882440 2.526654 1.487871 0.000000 5 C 2.437145 2.815282 2.521895 1.476756 0.000000 6 C 1.450282 2.428086 2.872342 2.472432 1.355024 7 H 4.027152 2.698833 2.135445 3.489484 4.656755 8 H 1.087207 2.137381 3.472821 3.968474 3.395928 9 H 2.137758 1.090633 2.194202 3.495705 3.896103 10 C 3.665961 2.442620 1.342429 2.490632 3.779432 11 C 4.214054 3.783203 2.490893 1.342949 2.444558 12 H 3.439734 3.903427 3.494637 2.190805 1.090889 13 H 2.180479 3.389440 3.960734 3.470016 2.138742 14 H 4.869841 4.662461 3.490405 2.137084 2.705434 15 H 4.591229 3.454084 2.140346 2.779187 4.227429 16 H 4.913508 4.228213 2.778034 2.140004 3.454712 17 S 3.226015 3.194997 3.138472 2.830176 2.578698 18 O 4.455803 4.247960 3.729564 3.123476 3.177872 19 O 2.663047 2.332180 2.705393 3.104205 3.122746 6 7 8 9 10 6 C 0.000000 7 H 4.857824 0.000000 8 H 2.182769 4.735791 0.000000 9 H 3.428727 2.454942 2.499836 0.000000 10 C 4.205430 1.080548 4.555009 2.652254 0.000000 11 C 3.664039 4.038464 5.297517 4.665071 2.958035 12 H 2.138911 5.611690 4.307701 4.980057 4.662535 13 H 1.089843 5.915957 2.464856 4.299485 5.290819 14 H 4.031001 5.118828 5.926085 5.614488 4.038440 15 H 4.908553 1.802037 5.541075 3.731698 1.080422 16 H 4.586451 3.747944 5.991580 4.942818 2.721534 17 S 2.924346 4.778997 3.957763 3.866094 4.132546 18 O 3.966141 5.242163 5.292986 4.926566 4.475076 19 O 3.048325 3.939279 3.256562 2.691419 3.575093 11 12 13 14 15 11 C 0.000000 12 H 2.646844 0.000000 13 H 4.552595 2.498632 0.000000 14 H 1.080430 2.450346 4.738668 0.000000 15 H 2.723107 4.940494 5.988216 3.748930 0.000000 16 H 1.080454 3.727002 5.536155 1.801504 2.110804 17 S 3.675909 3.013188 3.554276 4.077787 4.653445 18 O 3.447341 3.274630 4.600008 3.651354 4.682899 19 O 4.179858 3.906729 3.802169 4.857918 4.336151 16 17 18 19 16 H 0.000000 17 S 4.378779 0.000000 18 O 4.025214 1.416331 0.000000 19 O 4.712206 1.423133 2.600292 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): 1.2642523 1.0388214 0.8979614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5900768577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000204 0.000014 0.000085 Rot= 1.000000 -0.000061 0.000024 -0.000072 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.666007816505E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 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=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-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 -0.000546225 0.000476185 0.000509134 2 6 -0.004774060 0.001454367 0.003197922 3 6 -0.002096479 0.000791665 0.001548424 4 6 -0.001789359 0.000724423 0.001415752 5 6 -0.003527914 0.000767100 0.003168236 6 6 -0.000058265 0.000338263 0.000515673 7 1 0.000012548 -0.000087284 -0.000036775 8 1 0.000077348 0.000008955 -0.000016752 9 1 -0.000696292 0.000168664 0.000480202 10 6 0.000579218 -0.000666581 -0.000445105 11 6 0.000243983 -0.000095843 -0.000820518 12 1 -0.000433774 0.000067459 0.000357168 13 1 0.000112183 0.000021889 -0.000069943 14 1 0.000028885 -0.000035172 -0.000095154 15 1 0.000293870 -0.000099026 -0.000195202 16 1 0.000176958 -0.000036947 -0.000199405 17 16 0.004680235 -0.002118822 -0.005577693 18 8 0.001694306 -0.001185166 0.000622604 19 8 0.006022834 -0.000494127 -0.004358566 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022834 RMS 0.001841258 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004680718 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.74537 # 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 -0.468125 2.069825 0.592801 2 6 0 -1.160918 1.460531 -0.396641 3 6 0 -1.516713 0.027519 -0.333885 4 6 0 -0.862631 -0.781974 0.729407 5 6 0 0.088929 -0.074731 1.609244 6 6 0 0.173863 1.276436 1.625046 7 1 0 -2.922945 0.117681 -1.938570 8 1 0 -0.297021 3.143627 0.596445 9 1 0 -1.522193 2.013451 -1.264609 10 6 0 -2.438461 -0.471204 -1.173054 11 6 0 -1.154885 -2.073641 0.953103 12 1 0 0.630123 -0.689842 2.329537 13 1 0 0.777958 1.803806 2.362993 14 1 0 -0.692483 -2.661280 1.732979 15 1 0 -2.769546 -1.499530 -1.158763 16 1 0 -1.868116 -2.636398 0.368227 17 16 0 1.628197 -0.146816 -0.492643 18 8 0 1.874118 -1.536447 -0.604566 19 8 0 0.923176 0.780743 -1.306879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352848 0.000000 3 C 2.475741 1.477854 0.000000 4 C 2.882196 2.527012 1.487848 0.000000 5 C 2.437742 2.818284 2.522754 1.476405 0.000000 6 C 1.451600 2.429558 2.873195 2.472558 1.353927 7 H 4.030490 2.699173 2.135564 3.488894 4.657832 8 H 1.087355 2.136668 3.473225 3.968368 3.395961 9 H 2.136401 1.090692 2.193218 3.496502 3.900673 10 C 3.668419 2.442649 1.342591 2.489814 3.779692 11 C 4.215420 3.783149 2.490408 1.343077 2.444021 12 H 3.440663 3.906914 3.495329 2.190256 1.090905 13 H 2.181071 3.390083 3.961548 3.470792 2.138177 14 H 4.871724 4.663051 3.490118 2.137264 2.704838 15 H 4.593997 3.454052 2.140536 2.777840 4.226440 16 H 4.915175 4.227290 2.777210 2.140172 3.454314 17 S 3.238248 3.220551 3.153737 2.846236 2.606236 18 O 4.463741 4.270428 3.743928 3.136640 3.197572 19 O 2.684442 2.373625 2.732603 3.126924 3.151440 6 7 8 9 10 6 C 0.000000 7 H 4.861306 0.000000 8 H 2.183152 4.741111 0.000000 9 H 3.430729 2.451587 2.498373 0.000000 10 C 4.208070 1.080521 4.558936 2.649801 0.000000 11 C 3.666074 4.036050 5.299342 4.664492 2.955658 12 H 2.137927 5.611874 4.307980 4.985794 4.661776 13 H 1.089778 5.919726 2.464020 4.300482 5.293832 14 H 4.033338 5.116431 5.928326 5.614897 4.036075 15 H 4.911134 1.801943 5.545542 3.729360 1.080405 16 H 4.589068 3.744185 5.994090 4.940335 2.718253 17 S 2.936893 4.782631 3.964795 3.897133 4.135927 18 O 3.971693 5.246668 5.297109 4.957052 4.478422 19 O 3.066490 3.953648 3.270282 2.738829 3.589692 11 12 13 14 15 11 C 0.000000 12 H 2.644944 0.000000 13 H 4.556125 2.498250 0.000000 14 H 1.080436 2.447803 4.743006 0.000000 15 H 2.719689 4.937771 5.991626 3.745134 0.000000 16 H 1.080497 3.725187 5.540416 1.801467 2.106358 17 S 3.680812 3.042323 3.561249 4.081847 4.649053 18 O 3.448155 3.297457 4.600572 3.649220 4.676764 19 O 4.192060 3.933449 3.812572 4.868122 4.342554 16 17 18 19 16 H 0.000000 17 S 4.377593 0.000000 18 O 4.020017 1.415654 0.000000 19 O 4.719549 1.421408 2.601328 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): 1.2606189 1.0312688 0.8929436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1108146682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000203 0.000017 0.000085 Rot= 1.000000 -0.000063 0.000028 -0.000074 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172603599765E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.47D-09 Max=2.86D-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 -0.000574624 0.000435242 0.000524741 2 6 -0.004296828 0.001291386 0.002953556 3 6 -0.002030217 0.000726326 0.001492391 4 6 -0.001751798 0.000668341 0.001382903 5 6 -0.003208550 0.000735869 0.002828151 6 6 -0.000119238 0.000324008 0.000476937 7 1 0.000024649 -0.000079310 -0.000043261 8 1 0.000053843 0.000009952 -0.000009011 9 1 -0.000627679 0.000146814 0.000453311 10 6 0.000558298 -0.000571690 -0.000415536 11 6 0.000231486 -0.000077254 -0.000753584 12 1 -0.000400633 0.000068828 0.000323894 13 1 0.000093790 0.000017692 -0.000059382 14 1 0.000035619 -0.000034349 -0.000095474 15 1 0.000270396 -0.000081565 -0.000176645 16 1 0.000163412 -0.000029701 -0.000181196 17 16 0.004388994 -0.002004834 -0.005244942 18 8 0.001613516 -0.001108836 0.000606018 19 8 0.005575564 -0.000436917 -0.004062872 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575564 RMS 0.001708847 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 = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.004810714 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 3.05047 # 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 -0.470621 2.071667 0.594983 2 6 0 -1.178121 1.465544 -0.384657 3 6 0 -1.524770 0.030549 -0.327569 4 6 0 -0.869776 -0.779064 0.735022 5 6 0 0.076017 -0.071775 1.620482 6 6 0 0.173320 1.277705 1.627097 7 1 0 -2.921569 0.114073 -1.940992 8 1 0 -0.294608 3.144814 0.596319 9 1 0 -1.552639 2.021478 -1.245122 10 6 0 -2.436356 -0.473412 -1.174899 11 6 0 -1.153963 -2.074095 0.950174 12 1 0 0.611575 -0.686860 2.345016 13 1 0 0.782619 1.805096 2.360645 14 1 0 -0.690522 -2.663134 1.728379 15 1 0 -2.757472 -1.504954 -1.167349 16 1 0 -1.861008 -2.638422 0.359261 17 16 0 1.634866 -0.149829 -0.500660 18 8 0 1.879071 -1.539863 -0.602701 19 8 0 0.940121 0.779372 -1.319182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351901 0.000000 3 C 2.475580 1.477375 0.000000 4 C 2.881944 2.527256 1.487813 0.000000 5 C 2.438198 2.820780 2.523468 1.476083 0.000000 6 C 1.452686 2.430809 2.873957 2.472679 1.352999 7 H 4.033669 2.699679 2.135687 3.488352 4.658772 8 H 1.087487 2.136084 3.473545 3.968233 3.395986 9 H 2.135245 1.090746 2.192369 3.497186 3.904603 10 C 3.670698 2.442784 1.342734 2.489055 3.779880 11 C 4.216688 3.783041 2.489909 1.343189 2.443654 12 H 3.441400 3.909855 3.495906 2.189745 1.090917 13 H 2.181567 3.390646 3.962267 3.471447 2.137703 14 H 4.873529 4.663546 3.489817 2.137431 2.704508 15 H 4.596490 3.454102 2.140691 2.776568 4.225479 16 H 4.916674 4.226380 2.776364 2.140316 3.454045 17 S 3.250931 3.245887 3.169511 2.862880 2.633504 18 O 4.471985 4.292603 3.758727 3.150315 3.216959 19 O 2.706335 2.414771 2.760384 3.150271 3.180055 6 7 8 9 10 6 C 0.000000 7 H 4.864528 0.000000 8 H 2.183474 4.745973 0.000000 9 H 3.432460 2.448754 2.497085 0.000000 10 C 4.210464 1.080494 4.562440 2.647710 0.000000 11 C 3.668032 4.033776 5.301011 4.663903 2.953414 12 H 2.137051 5.611993 4.308229 4.990793 4.661035 13 H 1.089716 5.923230 2.463354 4.301374 5.296554 14 H 4.035677 5.114170 5.930479 5.615207 4.033838 15 H 4.913417 1.801860 5.549466 3.727385 1.080394 16 H 4.591509 3.740613 5.996302 4.937997 2.715132 17 S 2.949799 4.785949 3.972519 3.927975 4.139343 18 O 3.977471 5.250969 5.301767 4.987233 4.481924 19 O 3.084944 3.967609 3.284664 2.786067 3.604287 11 12 13 14 15 11 C 0.000000 12 H 2.643318 0.000000 13 H 4.559375 2.497868 0.000000 14 H 1.080439 2.445682 4.747103 0.000000 15 H 2.716444 4.935227 5.994617 3.741512 0.000000 16 H 1.080536 3.723639 5.544291 1.801426 2.102126 17 S 3.685822 3.071384 3.568630 4.085676 4.644726 18 O 3.449075 3.320121 4.601346 3.646708 4.670930 19 O 4.204454 3.960319 3.823356 4.878266 4.348954 16 17 18 19 16 H 0.000000 17 S 4.376494 0.000000 18 O 4.015021 1.415007 0.000000 19 O 4.727030 1.419882 2.602657 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): 1.2571064 1.0236503 0.8878536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6323484969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000202 0.000023 0.000087 Rot= 1.000000 -0.000065 0.000030 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270318037411E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.23D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.85D-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 -0.000613566 0.000395302 0.000536299 2 6 -0.003866418 0.001146050 0.002713302 3 6 -0.001934441 0.000659646 0.001413363 4 6 -0.001680335 0.000606061 0.001321968 5 6 -0.002897262 0.000692496 0.002511512 6 6 -0.000182166 0.000301888 0.000444685 7 1 0.000032523 -0.000068927 -0.000045414 8 1 0.000032754 0.000010458 -0.000001354 9 1 -0.000561583 0.000126869 0.000422690 10 6 0.000523567 -0.000470258 -0.000376263 11 6 0.000212408 -0.000053810 -0.000670643 12 1 -0.000364630 0.000068033 0.000290063 13 1 0.000076365 0.000014116 -0.000050181 14 1 0.000039545 -0.000031297 -0.000091820 15 1 0.000245672 -0.000064573 -0.000158520 16 1 0.000148369 -0.000023005 -0.000160989 17 16 0.004104731 -0.001880256 -0.004892373 18 8 0.001521286 -0.001026511 0.000576814 19 8 0.005163181 -0.000402280 -0.003783139 ------------------------------------------------------------------- Cartesian Forces: Max 0.005163181 RMS 0.001579737 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005023000 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 3.35557 # 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 -0.473509 2.073497 0.597450 2 6 0 -1.194979 1.470360 -0.372713 3 6 0 -1.533061 0.033552 -0.321079 4 6 0 -0.877169 -0.776169 0.740816 5 6 0 0.063356 -0.068792 1.631316 6 6 0 0.172429 1.279011 1.629180 7 1 0 -2.919774 0.110734 -1.943649 8 1 0 -0.293109 3.146035 0.596592 9 1 0 -1.582432 2.029234 -1.225575 10 6 0 -2.434258 -0.475361 -1.176721 11 6 0 -1.153066 -2.074486 0.947386 12 1 0 0.593327 -0.683715 2.360093 13 1 0 0.786734 1.806289 2.358537 14 1 0 -0.688248 -2.664967 1.723676 15 1 0 -2.745642 -1.509904 -1.175766 16 1 0 -1.854071 -2.640277 0.350640 17 16 0 1.641660 -0.152897 -0.508770 18 8 0 1.884138 -1.543302 -0.600787 19 8 0 0.957209 0.777988 -1.331673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351114 0.000000 3 C 2.475423 1.476950 0.000000 4 C 2.881682 2.527418 1.487771 0.000000 5 C 2.438546 2.822858 2.524057 1.475791 0.000000 6 C 1.453585 2.431870 2.874608 2.472774 1.352212 7 H 4.036562 2.700248 2.135805 3.487863 4.659578 8 H 1.087604 2.135605 3.473780 3.968074 3.396002 9 H 2.134265 1.090794 2.191642 3.497767 3.907960 10 C 3.672723 2.442964 1.342860 2.488365 3.780006 11 C 4.217821 3.782902 2.489422 1.343286 2.443409 12 H 3.441986 3.912327 3.496381 2.189284 1.090924 13 H 2.181981 3.391130 3.962876 3.471986 2.137301 14 H 4.875196 4.663963 3.489518 2.137583 2.704360 15 H 4.598657 3.454189 2.140817 2.775400 4.224568 16 H 4.917980 4.225515 2.775539 2.140438 3.453866 17 S 3.264122 3.271085 3.185725 2.880006 2.660467 18 O 4.480570 4.314526 3.773851 3.164365 3.236002 19 O 2.728885 2.455789 2.788715 3.174202 3.208631 6 7 8 9 10 6 C 0.000000 7 H 4.867412 0.000000 8 H 2.183744 4.750289 0.000000 9 H 3.433947 2.446376 2.495975 0.000000 10 C 4.212567 1.080469 4.565486 2.645938 0.000000 11 C 3.669840 4.031690 5.302492 4.663328 2.951353 12 H 2.136278 5.612060 4.308444 4.995100 4.660336 13 H 1.089658 5.926374 2.462810 4.302152 5.298940 14 H 4.037903 5.112093 5.932469 5.615440 4.031777 15 H 4.915374 1.801786 5.552831 3.725725 1.080388 16 H 4.593712 3.737318 5.998208 4.935846 2.712252 17 S 2.963078 4.789056 3.980969 3.958569 4.142855 18 O 3.983485 5.255158 5.306977 5.017019 4.485615 19 O 3.103797 3.981299 3.299871 2.833134 3.618970 11 12 13 14 15 11 C 0.000000 12 H 2.641945 0.000000 13 H 4.562300 2.497504 0.000000 14 H 1.080440 2.443935 4.750868 0.000000 15 H 2.713453 4.932910 5.997175 3.738155 0.000000 16 H 1.080571 3.722337 5.547743 1.801383 2.098228 17 S 3.690987 3.100185 3.576417 4.089350 4.640557 18 O 3.450160 3.342438 4.602353 3.643957 4.665466 19 O 4.217105 3.987245 3.834595 4.888417 4.355440 16 17 18 19 16 H 0.000000 17 S 4.375589 0.000000 18 O 4.010333 1.414386 0.000000 19 O 4.734766 1.418516 2.604185 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): 1.2537289 1.0159498 0.8826904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1544438700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000204 0.000031 0.000093 Rot= 1.000000 -0.000067 0.000031 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360055330549E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-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 -0.000658815 0.000358331 0.000547203 2 6 -0.003478564 0.001016013 0.002481164 3 6 -0.001818830 0.000593975 0.001318957 4 6 -0.001585099 0.000542183 0.001241034 5 6 -0.002599595 0.000641293 0.002218928 6 6 -0.000245187 0.000276963 0.000419877 7 1 0.000036326 -0.000057379 -0.000044059 8 1 0.000013532 0.000010883 0.000006426 9 1 -0.000499671 0.000109012 0.000390305 10 6 0.000476695 -0.000369645 -0.000330261 11 6 0.000186328 -0.000028096 -0.000578238 12 1 -0.000327604 0.000065492 0.000256897 13 1 0.000059829 0.000011265 -0.000041682 14 1 0.000040769 -0.000026758 -0.000085091 15 1 0.000220732 -0.000048740 -0.000141226 16 1 0.000132488 -0.000017079 -0.000140036 17 16 0.003836078 -0.001750287 -0.004534166 18 8 0.001422900 -0.000943179 0.000538241 19 8 0.004787690 -0.000384246 -0.003524276 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787690 RMS 0.001456386 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005254067 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 3.66067 # 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 -0.476876 2.075317 0.600228 2 6 0 -1.211538 1.474998 -0.360825 3 6 0 -1.541512 0.036513 -0.314481 4 6 0 -0.884723 -0.773318 0.746711 5 6 0 0.050983 -0.065810 1.641735 6 6 0 0.171134 1.280337 1.631332 7 1 0 -2.917712 0.107772 -1.946391 8 1 0 -0.292603 3.147298 0.597347 9 1 0 -1.611506 2.036705 -1.206064 10 6 0 -2.432228 -0.477008 -1.178473 11 6 0 -1.152237 -2.074789 0.944810 12 1 0 0.575545 -0.680460 2.374647 13 1 0 0.790232 1.807401 2.356699 14 1 0 -0.685766 -2.666691 1.719024 15 1 0 -2.734149 -1.514334 -1.183981 16 1 0 -1.847398 -2.641949 0.342498 17 16 0 1.648599 -0.156009 -0.516951 18 8 0 1.889297 -1.546753 -0.598853 19 8 0 0.974517 0.776540 -1.344398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350457 0.000000 3 C 2.475250 1.476573 0.000000 4 C 2.881409 2.527522 1.487725 0.000000 5 C 2.438810 2.824587 2.524538 1.475528 0.000000 6 C 1.454333 2.432769 2.875142 2.472830 1.351538 7 H 4.039082 2.700806 2.135916 3.487429 4.660250 8 H 1.087708 2.135211 3.473930 3.967890 3.396007 9 H 2.133441 1.090834 2.191025 3.498254 3.910806 10 C 3.674445 2.443146 1.342968 2.487751 3.780079 11 C 4.218795 3.782749 2.488965 1.343367 2.443244 12 H 3.442450 3.914393 3.496768 2.188877 1.090926 13 H 2.182322 3.391535 3.963367 3.472413 2.136956 14 H 4.876677 4.664310 3.489234 2.137717 2.704322 15 H 4.600465 3.454278 2.140921 2.774357 4.223726 16 H 4.919081 4.224717 2.774770 2.140540 3.453746 17 S 3.277888 3.296201 3.202321 2.897521 2.687087 18 O 4.489539 4.336221 3.789202 3.178668 3.254662 19 O 2.752261 2.496817 2.817582 3.198683 3.237199 6 7 8 9 10 6 C 0.000000 7 H 4.869905 0.000000 8 H 2.183969 4.754000 0.000000 9 H 3.435217 2.444389 2.495038 0.000000 10 C 4.214352 1.080445 4.568056 2.644448 0.000000 11 C 3.671444 4.029829 5.303763 4.662787 2.949511 12 H 2.135601 5.612087 4.308621 4.998767 4.659695 13 H 1.089604 5.929095 2.462352 4.302814 5.300964 14 H 4.039925 5.110234 5.934240 5.615609 4.029929 15 H 4.916996 1.801719 5.555636 3.724338 1.080385 16 H 4.595639 3.734375 5.999810 4.933913 2.709677 17 S 2.976762 4.792084 3.990209 3.988879 4.146541 18 O 3.989768 5.259339 5.312787 5.046336 4.489532 19 O 3.123172 3.994883 3.316092 2.880047 3.633845 11 12 13 14 15 11 C 0.000000 12 H 2.640799 0.000000 13 H 4.564868 2.497172 0.000000 14 H 1.080439 2.442511 4.754230 0.000000 15 H 2.710776 4.930848 5.999300 3.735136 0.000000 16 H 1.080601 3.721253 5.550749 1.801339 2.094752 17 S 3.696369 3.128551 3.584639 4.092965 4.636643 18 O 3.451471 3.364240 4.603649 3.641121 4.660438 19 O 4.230087 4.014141 3.846395 4.898666 4.362114 16 17 18 19 16 H 0.000000 17 S 4.374991 0.000000 18 O 4.006056 1.413794 0.000000 19 O 4.742878 1.417287 2.605830 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): 1.2504954 1.0081501 0.8774488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6766082834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000210 0.000041 0.000102 Rot= 1.000000 -0.000068 0.000031 -0.000074 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442242496217E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-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=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000706439 0.000325699 0.000559251 2 6 -0.003128156 0.000899037 0.002259216 3 6 -0.001691133 0.000531019 0.001215603 4 6 -0.001474668 0.000480061 0.001147253 5 6 -0.002318652 0.000585698 0.001949975 6 6 -0.000306509 0.000252849 0.000402655 7 1 0.000036602 -0.000045707 -0.000040164 8 1 -0.000004071 0.000011475 0.000014380 9 1 -0.000442606 0.000093206 0.000357381 10 6 0.000420095 -0.000275315 -0.000280188 11 6 0.000153469 -0.000002325 -0.000482120 12 1 -0.000290775 0.000061574 0.000225142 13 1 0.000044224 0.000009192 -0.000033502 14 1 0.000039615 -0.000021460 -0.000076255 15 1 0.000196213 -0.000034520 -0.000124868 16 1 0.000116201 -0.000011983 -0.000119288 17 16 0.003586831 -0.001618789 -0.004181182 18 8 0.001322427 -0.000861891 0.000493357 19 8 0.004447329 -0.000377818 -0.003286645 ------------------------------------------------------------------- Cartesian Forces: Max 0.004447329 RMS 0.001340218 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005461081 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 3.96577 # 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 -0.480807 2.077135 0.603356 2 6 0 -1.227820 1.479469 -0.349015 3 6 0 -1.550054 0.039417 -0.307839 4 6 0 -0.892361 -0.770533 0.752636 5 6 0 0.038943 -0.062854 1.651720 6 6 0 0.169381 1.281673 1.633596 7 1 0 -2.915542 0.105263 -1.949077 8 1 0 -0.293185 3.148625 0.598677 9 1 0 -1.639802 2.043882 -1.186689 10 6 0 -2.430335 -0.478327 -1.180109 11 6 0 -1.151530 -2.074983 0.942511 12 1 0 0.558386 -0.677147 2.388563 13 1 0 0.793034 1.808456 2.355180 14 1 0 -0.683194 -2.668235 1.714562 15 1 0 -2.723091 -1.518220 -1.191951 16 1 0 -1.841092 -2.643427 0.334952 17 16 0 1.655704 -0.159152 -0.525181 18 8 0 1.894532 -1.550207 -0.596928 19 8 0 0.992110 0.774984 -1.357402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349906 0.000000 3 C 2.475048 1.476239 0.000000 4 C 2.881124 2.527584 1.487678 0.000000 5 C 2.439008 2.826021 2.524924 1.475293 0.000000 6 C 1.454956 2.433525 2.875557 2.472840 1.350961 7 H 4.041180 2.701305 2.136014 3.487052 4.660792 8 H 1.087802 2.134887 3.473998 3.967683 3.395998 9 H 2.132753 1.090865 2.190505 3.498654 3.913194 10 C 3.675839 2.443302 1.343060 2.487218 3.780107 11 C 4.219595 3.782591 2.488550 1.343433 2.443126 12 H 3.442813 3.916103 3.497080 2.188526 1.090924 13 H 2.182600 3.391866 3.963739 3.472734 2.136658 14 H 4.877937 4.664592 3.488972 2.137832 2.704337 15 H 4.601907 3.454348 2.141005 2.773451 4.222960 16 H 4.919972 4.224002 2.774083 2.140627 3.453660 17 S 3.292303 3.321269 3.219247 2.915346 2.713317 18 O 4.498947 4.357692 3.804687 3.193115 3.272896 19 O 2.776627 2.537958 2.846970 3.223680 3.265779 6 7 8 9 10 6 C 0.000000 7 H 4.871985 0.000000 8 H 2.184155 4.757085 0.000000 9 H 3.436293 2.442744 2.494266 0.000000 10 C 4.215811 1.080423 4.570149 2.643204 0.000000 11 C 3.672812 4.028212 5.304814 4.662291 2.947910 12 H 2.135013 5.612082 4.308758 5.001845 4.659121 13 H 1.089553 5.931360 2.461956 4.303365 5.302617 14 H 4.041684 5.108612 5.935752 5.615728 4.028315 15 H 4.918284 1.801659 5.557898 3.723187 1.080382 16 H 4.597270 3.731826 6.001119 4.932218 2.707448 17 S 2.990895 4.795174 4.000326 4.018869 4.150484 18 O 3.996364 5.263620 5.319266 5.075116 4.493717 19 O 3.143197 4.008535 3.333526 2.926808 3.649021 11 12 13 14 15 11 C 0.000000 12 H 2.639853 0.000000 13 H 4.567062 2.496877 0.000000 14 H 1.080439 2.441357 4.757142 0.000000 15 H 2.708453 4.929054 6.001004 3.732497 0.000000 16 H 1.080626 3.720359 5.553305 1.801296 2.091756 17 S 3.702039 3.156317 3.593350 4.096632 4.633087 18 O 3.453079 3.385363 4.605307 3.638357 4.655912 19 O 4.243478 4.040923 3.858881 4.909110 4.369082 16 17 18 19 16 H 0.000000 17 S 4.374818 0.000000 18 O 4.002301 1.413230 0.000000 19 O 4.751487 1.416177 2.607527 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): 1.2474101 1.0002360 0.8721218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1982582289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000220 0.000053 0.000114 Rot= 1.000000 -0.000068 0.000030 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517372573933E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000752889 0.000298115 0.000572908 2 6 -0.002810434 0.000793371 0.002048456 3 6 -0.001557429 0.000471984 0.001108556 4 6 -0.001356028 0.000421948 0.001046676 5 6 -0.002056212 0.000528365 0.001704040 6 6 -0.000364440 0.000231785 0.000392468 7 1 0.000034084 -0.000034688 -0.000034653 8 1 -0.000020101 0.000012343 0.000022386 9 1 -0.000390528 0.000079324 0.000324661 10 6 0.000356637 -0.000190906 -0.000228388 11 6 0.000114715 0.000021763 -0.000387020 12 1 -0.000254983 0.000056616 0.000195275 13 1 0.000029655 0.000007894 -0.000025473 14 1 0.000036517 -0.000016023 -0.000066222 15 1 0.000172519 -0.000022193 -0.000109440 16 1 0.000099831 -0.000007697 -0.000099456 17 16 0.003357788 -0.001488705 -0.003841500 18 8 0.001222988 -0.000784411 0.000444877 19 8 0.004138310 -0.000378883 -0.003068151 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138310 RMS 0.001231979 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005612397 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.27086 # 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 -0.485374 2.078965 0.606875 2 6 0 -1.243827 1.483780 -0.337315 3 6 0 -1.558623 0.042251 -0.301212 4 6 0 -0.900011 -0.767829 0.758526 5 6 0 0.027281 -0.059947 1.661248 6 6 0 0.167118 1.283021 1.636020 7 1 0 -2.913422 0.103249 -1.951582 8 1 0 -0.294952 3.150038 0.600679 9 1 0 -1.667248 2.050751 -1.167552 10 6 0 -2.428645 -0.479304 -1.181585 11 6 0 -1.151002 -2.075050 0.940541 12 1 0 0.541999 -0.673830 2.401729 13 1 0 0.795055 1.809480 2.354044 14 1 0 -0.680657 -2.669545 1.710411 15 1 0 -2.712563 -1.521553 -1.199621 16 1 0 -1.835261 -2.644697 0.328099 17 16 0 1.663000 -0.162313 -0.533445 18 8 0 1.899825 -1.553656 -0.595041 19 8 0 1.010042 0.773284 -1.370716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349441 0.000000 3 C 2.474811 1.475943 0.000000 4 C 2.880827 2.527612 1.487631 0.000000 5 C 2.439152 2.827200 2.525229 1.475084 0.000000 6 C 1.455476 2.434157 2.875858 2.472802 1.350465 7 H 4.042843 2.701717 2.136100 3.486731 4.661213 8 H 1.087886 2.134622 3.473991 3.967455 3.395975 9 H 2.132185 1.090887 2.190073 3.498975 3.915173 10 C 3.676905 2.443416 1.343136 2.486765 3.780096 11 C 4.220217 3.782434 2.488186 1.343485 2.443032 12 H 3.443091 3.917501 3.497324 2.188229 1.090917 13 H 2.182824 3.392128 3.963999 3.472960 2.136399 14 H 4.878963 4.664811 3.488738 2.137926 2.704366 15 H 4.602991 3.454386 2.141074 2.772685 4.222274 16 H 4.920661 4.223375 2.773491 2.140699 3.453590 17 S 3.307441 3.346301 3.236454 2.933405 2.739112 18 O 4.508848 4.378925 3.820225 3.207608 3.290658 19 O 2.802130 2.579272 2.876854 3.249154 3.294374 6 7 8 9 10 6 C 0.000000 7 H 4.873652 0.000000 8 H 2.184306 4.759553 0.000000 9 H 3.437197 2.441397 2.493645 0.000000 10 C 4.216950 1.080404 4.571787 2.642177 0.000000 11 C 3.673931 4.026846 5.305645 4.661845 2.946557 12 H 2.134505 5.612050 4.308855 5.004386 4.658616 13 H 1.089506 5.933165 2.461605 4.303811 5.303908 14 H 4.043148 5.107233 5.936988 5.615802 4.026942 15 H 4.919253 1.801603 5.559648 3.722240 1.080379 16 H 4.598603 3.729690 6.002151 4.930764 2.705583 17 S 3.005533 4.798466 4.011419 4.048493 4.154772 18 O 4.003329 5.268101 5.326493 5.103287 4.498213 19 O 3.163986 4.022427 3.352367 2.973395 3.664603 11 12 13 14 15 11 C 0.000000 12 H 2.639079 0.000000 13 H 4.568884 2.496625 0.000000 14 H 1.080439 2.440429 4.759586 0.000000 15 H 2.706497 4.927527 6.002308 3.730256 0.000000 16 H 1.080646 3.719627 5.555422 1.801253 2.089267 17 S 3.708073 3.183321 3.602622 4.100468 4.629997 18 O 3.455056 3.405644 4.607418 3.635823 4.651953 19 O 4.257350 4.067498 3.872177 4.919846 4.376452 16 17 18 19 16 H 0.000000 17 S 4.375194 0.000000 18 O 3.999179 1.412698 0.000000 19 O 4.760706 1.415175 2.609222 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): 1.2444739 0.9921965 0.8667017 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 342.7188595427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000236 0.000066 0.000131 Rot= 1.000000 -0.000068 0.000029 -0.000072 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585972122531E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.75D-09 Max=2.78D-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 -0.000795015 0.000275666 0.000587599 2 6 -0.002521458 0.000697701 0.001849363 3 6 -0.001422393 0.000417647 0.001001947 4 6 -0.001234710 0.000369199 0.000944225 5 6 -0.001813401 0.000471351 0.001480633 6 6 -0.000417436 0.000214834 0.000388214 7 1 0.000029560 -0.000024838 -0.000028307 8 1 -0.000034472 0.000013472 0.000030233 9 1 -0.000343345 0.000067244 0.000292618 10 6 0.000289346 -0.000118445 -0.000176903 11 6 0.000071518 0.000042936 -0.000296594 12 1 -0.000220867 0.000050939 0.000167622 13 1 0.000016255 0.000007312 -0.000017578 14 1 0.000031954 -0.000010907 -0.000055760 15 1 0.000149929 -0.000011891 -0.000094935 16 1 0.000083670 -0.000004165 -0.000081043 17 16 0.003148049 -0.001362319 -0.003520815 18 8 0.001126912 -0.000711639 0.000395078 19 8 0.003855903 -0.000384100 -0.002865598 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855903 RMS 0.001131944 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005684457 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.57595 # 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 -0.490635 2.080822 0.610824 2 6 0 -1.259541 1.487930 -0.325763 3 6 0 -1.567160 0.045004 -0.294655 4 6 0 -0.907609 -0.765220 0.764323 5 6 0 0.016041 -0.057109 1.670293 6 6 0 0.164301 1.284390 1.638650 7 1 0 -2.911499 0.101746 -1.953802 8 1 0 -0.297992 3.151568 0.603444 9 1 0 -1.693769 2.057297 -1.148764 10 6 0 -2.427224 -0.479941 -1.182857 11 6 0 -1.150716 -2.074977 0.938944 12 1 0 0.526526 -0.670558 2.414040 13 1 0 0.796217 1.810506 2.353360 14 1 0 -0.678283 -2.670591 1.706669 15 1 0 -2.702659 -1.524339 -1.206924 16 1 0 -1.830017 -2.645748 0.322018 17 16 0 1.670506 -0.165479 -0.541729 18 8 0 1.905166 -1.557094 -0.593216 19 8 0 1.028344 0.771412 -1.384358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349049 0.000000 3 C 2.474541 1.475681 0.000000 4 C 2.880519 2.527614 1.487584 0.000000 5 C 2.439251 2.828161 2.525465 1.474901 0.000000 6 C 1.455910 2.434682 2.876057 2.472719 1.350037 7 H 4.044086 2.702033 2.136173 3.486461 4.661522 8 H 1.087962 2.134407 3.473918 3.967208 3.395937 9 H 2.131721 1.090900 2.189716 3.499222 3.916790 10 C 3.677659 2.443483 1.343197 2.486388 3.780052 11 C 4.220668 3.782279 2.487873 1.343524 2.442946 12 H 3.443298 3.918626 3.497510 2.187983 1.090905 13 H 2.183000 3.392329 3.964155 3.473100 2.136174 14 H 4.879756 4.664969 3.488532 2.137999 2.704385 15 H 4.603743 3.454388 2.141128 2.772054 4.221667 16 H 4.921160 4.222837 2.772999 2.140760 3.453524 17 S 3.323368 3.371287 3.253895 2.951633 2.764424 18 O 4.519292 4.399894 3.835741 3.222061 3.307902 19 O 2.828887 2.620770 2.907192 3.275055 3.322965 6 7 8 9 10 6 C 0.000000 7 H 4.874926 0.000000 8 H 2.184427 4.761444 0.000000 9 H 3.437948 2.440315 2.493162 0.000000 10 C 4.217791 1.080388 4.573003 2.641344 0.000000 11 C 3.674806 4.025724 5.306267 4.661450 2.945445 12 H 2.134071 5.611997 4.308913 5.006444 4.658180 13 H 1.089461 5.934531 2.461289 4.304161 5.304860 14 H 4.044310 5.106089 5.937950 5.615838 4.025804 15 H 4.919930 1.801552 5.560932 3.721472 1.080375 16 H 4.599652 3.727959 6.002930 4.929543 2.704075 17 S 3.020733 4.802096 4.023581 4.077692 4.159485 18 O 4.010719 5.272874 5.334547 5.130769 4.503058 19 O 3.185639 4.036717 3.372783 3.019753 3.680684 11 12 13 14 15 11 C 0.000000 12 H 2.638454 0.000000 13 H 4.570349 2.496416 0.000000 14 H 1.080440 2.439686 4.761574 0.000000 15 H 2.704900 4.926252 6.003244 3.728407 0.000000 16 H 1.080660 3.719035 5.557126 1.801212 2.087278 17 S 3.714548 3.209419 3.612539 4.104593 4.627478 18 O 3.457474 3.424935 4.610076 3.633669 4.648630 19 O 4.271763 4.093767 3.886404 4.930964 4.384329 16 17 18 19 16 H 0.000000 17 S 4.376237 0.000000 18 O 3.996800 1.412199 0.000000 19 O 4.770632 1.414270 2.610874 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): 1.2416843 0.9840262 0.8611824 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 342.2380390177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000256 0.000080 0.000150 Rot= 1.000000 -0.000068 0.000027 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648578014381E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000830114 0.000257885 0.000602053 2 6 -0.002258171 0.000611157 0.001662251 3 6 -0.001289585 0.000368459 0.000898889 4 6 -0.001114984 0.000322447 0.000843731 5 6 -0.001591021 0.000416272 0.001279418 6 6 -0.000464161 0.000202121 0.000388439 7 1 0.000023778 -0.000016434 -0.000021747 8 1 -0.000047033 0.000014754 0.000037654 9 1 -0.000300853 0.000056792 0.000261613 10 6 0.000221170 -0.000058643 -0.000127511 11 6 0.000025753 0.000060459 -0.000213442 12 1 -0.000188951 0.000044867 0.000142410 13 1 0.000004154 0.000007339 -0.000009899 14 1 0.000026405 -0.000006409 -0.000045472 15 1 0.000128658 -0.000003625 -0.000081374 16 1 0.000068030 -0.000001317 -0.000064379 17 16 0.002955876 -0.001241347 -0.003222807 18 8 0.001035867 -0.000643953 0.000345755 19 8 0.003595184 -0.000390824 -0.002675583 ------------------------------------------------------------------- Cartesian Forces: Max 0.003595184 RMS 0.001040041 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005663941 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 4.88103 # 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 -0.496629 2.082723 0.615236 2 6 0 -1.274933 1.491917 -0.314404 3 6 0 -1.575611 0.047668 -0.288214 4 6 0 -0.915099 -0.762713 0.769982 5 6 0 0.005266 -0.054356 1.678835 6 6 0 0.160893 1.285791 1.641534 7 1 0 -2.909901 0.100741 -1.955653 8 1 0 -0.302367 3.153240 0.607050 9 1 0 -1.719282 2.063504 -1.130440 10 6 0 -2.426130 -0.480252 -1.183887 11 6 0 -1.150732 -2.074758 0.937748 12 1 0 0.512083 -0.667382 2.425413 13 1 0 0.796448 1.811565 2.353199 14 1 0 -0.676191 -2.671355 1.703410 15 1 0 -2.693471 -1.526595 -1.213793 16 1 0 -1.825465 -2.646566 0.316766 17 16 0 1.678238 -0.168640 -0.550027 18 8 0 1.910543 -1.560513 -0.591476 19 8 0 1.047027 0.769346 -1.398326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348717 0.000000 3 C 2.474242 1.475448 0.000000 4 C 2.880203 2.527594 1.487539 0.000000 5 C 2.439313 2.828934 2.525641 1.474739 0.000000 6 C 1.456271 2.435114 2.876165 2.472597 1.349669 7 H 4.044949 2.702257 2.136235 3.486241 4.661733 8 H 1.088031 2.134234 3.473791 3.966948 3.395884 9 H 2.131346 1.090905 2.189425 3.499402 3.918089 10 C 3.678132 2.443503 1.343247 2.486081 3.779980 11 C 4.220961 3.782127 2.487609 1.343551 2.442860 12 H 3.443445 3.919514 3.497647 2.187782 1.090891 13 H 2.183137 3.392476 3.964222 3.473165 2.135977 14 H 4.880330 4.665072 3.488353 2.138055 2.704380 15 H 4.604198 3.454355 2.141171 2.771549 4.221133 16 H 4.921490 4.222381 2.772603 2.140811 3.453456 17 S 3.340138 3.396202 3.271524 2.969974 2.789215 18 O 4.530320 4.420561 3.851167 3.236403 3.324590 19 O 2.856968 2.662422 2.937924 3.301318 3.351517 6 7 8 9 10 6 C 0.000000 7 H 4.875847 0.000000 8 H 2.184521 4.762818 0.000000 9 H 3.438567 2.439465 2.492799 0.000000 10 C 4.218365 1.080375 4.573848 2.640679 0.000000 11 C 3.675455 4.024828 5.306698 4.661101 2.944559 12 H 2.133702 5.611927 4.308935 5.008075 4.657806 13 H 1.089419 5.935499 2.461000 4.304429 5.305507 14 H 4.045188 5.105165 5.938657 5.615838 4.024885 15 H 4.920346 1.801505 5.561807 3.720861 1.080370 16 H 4.600442 3.726605 6.003485 4.928533 2.702901 17 S 3.036552 4.806181 4.036894 4.106396 4.164699 18 O 4.018589 5.278014 5.343492 5.157481 4.508287 19 O 3.208224 4.051534 3.394900 3.065790 3.697336 11 12 13 14 15 11 C 0.000000 12 H 2.637955 0.000000 13 H 4.571490 2.496248 0.000000 14 H 1.080442 2.439097 4.763136 0.000000 15 H 2.703638 4.925205 6.003855 3.726924 0.000000 16 H 1.080670 3.718560 5.558455 1.801173 2.085757 17 S 3.721537 3.234487 3.623187 4.109124 4.625632 18 O 3.460402 3.443108 4.613375 3.632033 4.646007 19 O 4.286761 4.119628 3.901659 4.942537 4.392804 16 17 18 19 16 H 0.000000 17 S 4.378057 0.000000 18 O 3.995269 1.411735 0.000000 19 O 4.781340 1.413456 2.612453 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): 1.2390366 0.9757265 0.8555599 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 341.7556580076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000279 0.000093 0.000171 Rot= 1.000000 -0.000067 0.000024 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705719355210E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-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 -0.000856027 0.000243898 0.000614556 2 6 -0.002018243 0.000533176 0.001487474 3 6 -0.001161722 0.000324510 0.000801567 4 6 -0.001000069 0.000281765 0.000748068 5 6 -0.001389661 0.000364440 0.001100130 6 6 -0.000503503 0.000193046 0.000391517 7 1 0.000017389 -0.000009564 -0.000015414 8 1 -0.000057637 0.000016019 0.000044356 9 1 -0.000262820 0.000047856 0.000231957 10 6 0.000154807 -0.000011205 -0.000081670 11 6 -0.000020472 0.000074043 -0.000139229 12 1 -0.000159691 0.000038725 0.000119782 13 1 -0.000006546 0.000007824 -0.000002569 14 1 0.000020316 -0.000002677 -0.000035776 15 1 0.000108892 0.000002698 -0.000068829 16 1 0.000053231 0.000000922 -0.000049653 17 16 0.002779266 -0.001127104 -0.002949407 18 8 0.000950937 -0.000581348 0.000298206 19 8 0.003351554 -0.000397024 -0.002495067 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351554 RMS 0.000955944 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005547706 at pt 71 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 5.18610 # 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 -0.503372 2.084682 0.620135 2 6 0 -1.289964 1.495738 -0.303283 3 6 0 -1.583926 0.050237 -0.281932 4 6 0 -0.922436 -0.760312 0.775463 5 6 0 -0.005016 -0.051701 1.686862 6 6 0 0.156873 1.287240 1.644712 7 1 0 -2.908733 0.100203 -1.957077 8 1 0 -0.308108 3.155076 0.611549 9 1 0 -1.743707 2.069358 -1.112696 10 6 0 -2.425412 -0.480258 -1.184645 11 6 0 -1.151105 -2.074392 0.936973 12 1 0 0.498758 -0.664341 2.435789 13 1 0 0.795697 1.812690 2.353623 14 1 0 -0.674493 -2.671838 1.700686 15 1 0 -2.685076 -1.528353 -1.220160 16 1 0 -1.821695 -2.647144 0.312375 17 16 0 1.686211 -0.171783 -0.558334 18 8 0 1.915951 -1.563907 -0.589843 19 8 0 1.066074 0.767075 -1.412597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348437 0.000000 3 C 2.473921 1.475243 0.000000 4 C 2.879884 2.527554 1.487496 0.000000 5 C 2.439344 2.829548 2.525767 1.474598 0.000000 6 C 1.456570 2.435466 2.876198 2.472443 1.349351 7 H 4.045484 2.702399 2.136287 3.486063 4.661860 8 H 1.088093 2.134095 3.473621 3.966678 3.395819 9 H 2.131048 1.090904 2.189189 3.499523 3.919115 10 C 3.678367 2.443481 1.343285 2.485838 3.779885 11 C 4.221118 3.781976 2.487390 1.343570 2.442771 12 H 3.443543 3.920202 3.497742 2.187621 1.090874 13 H 2.183241 3.392579 3.964214 3.473170 2.135805 14 H 4.880712 4.665124 3.488199 2.138093 2.704349 15 H 4.604404 3.454290 2.141203 2.771155 4.220664 16 H 4.921673 4.221995 2.772291 2.140853 3.453385 17 S 3.357781 3.421008 3.289298 2.988381 2.813463 18 O 4.541956 4.440882 3.866446 3.250579 3.340698 19 O 2.886390 2.704153 2.968966 3.327866 3.379982 6 7 8 9 10 6 C 0.000000 7 H 4.876462 0.000000 8 H 2.184593 4.763753 0.000000 9 H 3.439071 2.438819 2.492538 0.000000 10 C 4.218709 1.080364 4.574379 2.640159 0.000000 11 C 3.675904 4.024132 5.306965 4.660791 2.943872 12 H 2.133391 5.611844 4.308925 5.009341 4.657488 13 H 1.089379 5.936122 2.460733 4.304627 5.305892 14 H 4.045812 5.104436 5.939140 5.615805 4.024161 15 H 4.920542 1.801461 5.562341 3.720382 1.080365 16 H 4.601004 3.725584 6.003850 4.927707 2.702024 17 S 3.053037 4.810818 4.051410 4.134533 4.170475 18 O 4.026987 5.283575 5.353370 5.183346 4.513924 19 O 3.231773 4.066974 3.418785 3.111390 3.714603 11 12 13 14 15 11 C 0.000000 12 H 2.637563 0.000000 13 H 4.572345 2.496118 0.000000 14 H 1.080444 2.438634 4.764322 0.000000 15 H 2.702674 4.924355 6.004188 3.725768 0.000000 16 H 1.080675 3.718185 5.559456 1.801136 2.084654 17 S 3.729105 3.258440 3.634645 4.114167 4.624548 18 O 3.463898 3.460072 4.617398 3.631037 4.644138 19 O 4.302360 4.144982 3.918013 4.954617 4.401949 16 17 18 19 16 H 0.000000 17 S 4.380748 0.000000 18 O 3.994671 1.411305 0.000000 19 O 4.792874 1.412724 2.613942 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): 1.2365240 0.9673054 0.8498342 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 341.2718391123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000307 0.000106 0.000195 Rot= 1.000000 -0.000067 0.000021 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.757902779588E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000871297 0.000232596 0.000623351 2 6 -0.001799895 0.000463372 0.001325412 3 6 -0.001040826 0.000285703 0.000711429 4 6 -0.000892321 0.000246841 0.000659270 5 6 -0.001209695 0.000316888 0.000942432 6 6 -0.000534693 0.000186578 0.000395833 7 1 0.000010946 -0.000004174 -0.000009620 8 1 -0.000066141 0.000017080 0.000050068 9 1 -0.000228980 0.000040292 0.000203954 10 6 0.000092556 0.000024847 -0.000040524 11 6 -0.000065033 0.000083757 -0.000074839 12 1 -0.000133443 0.000032819 0.000099798 13 1 -0.000015773 0.000008599 0.000004248 14 1 0.000014087 0.000000263 -0.000026950 15 1 0.000090782 0.000007259 -0.000057373 16 1 0.000039603 0.000002627 -0.000036926 17 16 0.002616289 -0.001020442 -0.002701108 18 8 0.000872733 -0.000523677 0.000253279 19 8 0.003121101 -0.000401227 -0.002321733 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121101 RMS 0.000879149 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005345547 at pt 71 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 5.49117 # 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 -0.510853 2.086709 0.625525 2 6 0 -1.304596 1.499389 -0.292447 3 6 0 -1.592064 0.052706 -0.275841 4 6 0 -0.929588 -0.758018 0.780743 5 6 0 -0.014791 -0.049153 1.694379 6 6 0 0.152231 1.288750 1.648216 7 1 0 -2.908073 0.100087 -1.958037 8 1 0 -0.315198 3.157089 0.616960 9 1 0 -1.766976 2.074849 -1.095633 10 6 0 -2.425104 -0.479991 -1.185110 11 6 0 -1.151879 -2.073881 0.936623 12 1 0 0.486593 -0.661468 2.445145 13 1 0 0.793930 1.813907 2.354685 14 1 0 -0.673280 -2.672051 1.698529 15 1 0 -2.677536 -1.529650 -1.225969 16 1 0 -1.818773 -2.647480 0.308850 17 16 0 1.694432 -0.174900 -0.566652 18 8 0 1.921385 -1.567266 -0.588334 19 8 0 1.085447 0.764595 -1.427129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348200 0.000000 3 C 2.473589 1.475061 0.000000 4 C 2.879566 2.527500 1.487454 0.000000 5 C 2.439350 2.830027 2.525853 1.474475 0.000000 6 C 1.456817 2.435752 2.876172 2.472266 1.349077 7 H 4.045753 2.702476 2.136330 3.485924 4.661920 8 H 1.088149 2.133987 3.473424 3.966405 3.395742 9 H 2.130814 1.090897 2.188998 3.499592 3.919911 10 C 3.678411 2.443427 1.343314 2.485648 3.779774 11 C 4.221161 3.781824 2.487208 1.343580 2.442681 12 H 3.443601 3.920723 3.497803 2.187492 1.090855 13 H 2.183317 3.392645 3.964147 3.473126 2.135655 14 H 4.880933 4.665132 3.488066 2.138117 2.704296 15 H 4.604411 3.454201 2.141225 2.770854 4.220251 16 H 4.921736 4.221666 2.772051 2.140888 3.453310 17 S 3.376305 3.445664 3.307179 3.006822 2.837166 18 O 4.554203 4.460815 3.881531 3.264551 3.356221 19 O 2.917112 2.745857 3.000219 3.354610 3.408301 6 7 8 9 10 6 C 0.000000 7 H 4.876827 0.000000 8 H 2.184645 4.764333 0.000000 9 H 3.439479 2.438346 2.492363 0.000000 10 C 4.218867 1.080354 4.574660 2.639763 0.000000 11 C 3.676187 4.023606 5.307096 4.660511 2.943355 12 H 2.133129 5.611749 4.308887 5.010300 4.657216 13 H 1.089342 5.936461 2.460487 4.304767 5.306063 14 H 4.046225 5.103873 5.939435 5.615743 4.023604 15 H 4.920559 1.801420 5.562603 3.720017 1.080359 16 H 4.601377 3.724845 6.004057 4.927032 2.701400 17 S 3.070227 4.816080 4.067149 4.162035 4.176859 18 O 4.035949 5.289595 5.364193 5.208297 4.519986 19 O 3.256283 4.083092 3.444435 3.156417 3.732498 11 12 13 14 15 11 C 0.000000 12 H 2.637260 0.000000 13 H 4.572960 2.496021 0.000000 14 H 1.080447 2.438274 4.765192 0.000000 15 H 2.701966 4.923671 6.004293 3.724891 0.000000 16 H 1.080677 3.717891 5.560183 1.801102 2.083911 17 S 3.737305 3.281241 3.646980 4.119814 4.624300 18 O 3.468011 3.475786 4.622212 3.630781 4.643066 19 O 4.318552 4.169746 3.935499 4.967231 4.411810 16 17 18 19 16 H 0.000000 17 S 4.384378 0.000000 18 O 3.995070 1.410908 0.000000 19 O 4.805244 1.412067 2.615329 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): 1.2341384 0.9587767 0.8440086 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 340.7869442699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000336 0.000117 0.000219 Rot= 1.000000 -0.000065 0.000019 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805600872087E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.14D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.36D-09 Max=2.67D-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 -0.000875160 0.000222826 0.000626859 2 6 -0.001601722 0.000401429 0.001176446 3 6 -0.000928395 0.000251727 0.000629286 4 6 -0.000793369 0.000217109 0.000578641 5 6 -0.001051166 0.000274359 0.000805769 6 6 -0.000557302 0.000181514 0.000399919 7 1 0.000004874 -0.000000126 -0.000004556 8 1 -0.000072488 0.000017771 0.000054560 9 1 -0.000199038 0.000033963 0.000177892 10 6 0.000036269 0.000050948 -0.000004802 11 6 -0.000106010 0.000089960 -0.000020508 12 1 -0.000110475 0.000027415 0.000082463 13 1 -0.000023507 0.000009484 0.000010401 14 1 0.000008059 0.000002454 -0.000019147 15 1 0.000074458 0.000010298 -0.000047086 16 1 0.000027422 0.000003884 -0.000026177 17 16 0.002465297 -0.000921923 -0.002477210 18 8 0.000801429 -0.000470632 0.000211417 19 8 0.002900825 -0.000402461 -0.002154167 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900825 RMS 0.000809046 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005079362 at pt 71 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 5.79623 # 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 -0.519034 2.088808 0.631394 2 6 0 -1.318792 1.502871 -0.281934 3 6 0 -1.599996 0.055076 -0.269963 4 6 0 -0.936533 -0.755828 0.785808 5 6 0 -0.024066 -0.046712 1.701404 6 6 0 0.146974 1.290330 1.652069 7 1 0 -2.907967 0.100338 -1.958521 8 1 0 -0.323579 3.159282 0.623268 9 1 0 -1.789040 2.079976 -1.079338 10 6 0 -2.425228 -0.479485 -1.185271 11 6 0 -1.153081 -2.073233 0.936692 12 1 0 0.475581 -0.658781 2.453499 13 1 0 0.791140 1.815237 2.356421 14 1 0 -0.672620 -2.672013 1.696950 15 1 0 -2.670888 -1.530534 -1.231181 16 1 0 -1.816733 -2.647578 0.306172 17 16 0 1.702908 -0.177981 -0.574984 18 8 0 1.926845 -1.570583 -0.586967 19 8 0 1.105083 0.761909 -1.441865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348000 0.000000 3 C 2.473255 1.474899 0.000000 4 C 2.879254 2.527432 1.487414 0.000000 5 C 2.439337 2.830398 2.525907 1.474367 0.000000 6 C 1.457022 2.435983 2.876102 2.472076 1.348841 7 H 4.045822 2.702502 2.136368 3.485816 4.661927 8 H 1.088201 2.133902 3.473210 3.966133 3.395657 9 H 2.130633 1.090888 2.188845 3.499617 3.920518 10 C 3.678311 2.443348 1.343336 2.485504 3.779651 11 C 4.221115 3.781670 2.487057 1.343583 2.442590 12 H 3.443628 3.921111 3.497837 2.187391 1.090836 13 H 2.183372 3.392684 3.964037 3.473047 2.135524 14 H 4.881027 4.665102 3.487949 2.138129 2.704228 15 H 4.604270 3.454096 2.141240 2.770632 4.219887 16 H 4.921702 4.221379 2.771867 2.140916 3.453235 17 S 3.395690 3.470131 3.325136 3.025279 2.860353 18 O 4.567042 4.480326 3.896392 3.278303 3.371184 19 O 2.949038 2.787406 3.031570 3.381456 3.436421 6 7 8 9 10 6 C 0.000000 7 H 4.876998 0.000000 8 H 2.184681 4.764644 0.000000 9 H 3.439807 2.438017 2.492256 0.000000 10 C 4.218882 1.080346 4.574752 2.639469 0.000000 11 C 3.676339 4.023220 5.307120 4.660254 2.942978 12 H 2.132911 5.611648 4.308829 5.011012 4.656983 13 H 1.089306 5.936581 2.460259 4.304864 5.306067 14 H 4.046470 5.103447 5.939581 5.615653 4.023184 15 H 4.920442 1.801381 5.562662 3.719744 1.080352 16 H 4.601598 3.724335 6.004138 4.926476 2.700981 17 S 3.088144 4.822012 4.084089 4.188847 4.183881 18 O 4.045497 5.296088 5.375937 5.232285 4.526478 19 O 3.281712 4.099900 3.471779 3.200731 3.750999 11 12 13 14 15 11 C 0.000000 12 H 2.637029 0.000000 13 H 4.573382 2.495950 0.000000 14 H 1.080450 2.437999 4.765807 0.000000 15 H 2.701469 4.923118 6.004224 3.724244 0.000000 16 H 1.080676 3.717665 5.560687 1.801070 2.083464 17 S 3.746174 3.302910 3.660243 4.126138 4.624942 18 O 3.472771 3.490270 4.627865 3.631342 4.642819 19 O 4.335305 4.193864 3.954117 4.980382 4.422402 16 17 18 19 16 H 0.000000 17 S 4.388988 0.000000 18 O 3.996497 1.410543 0.000000 19 O 4.818427 1.411478 2.616613 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): 1.2318708 0.9501580 0.8380900 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 340.3015107476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000366 0.000128 0.000243 Rot= 1.000000 -0.000064 0.000016 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849244222974E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-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 -0.000867603 0.000213538 0.000623960 2 6 -0.001422485 0.000347026 0.001040802 3 6 -0.000825447 0.000222169 0.000555483 4 6 -0.000704231 0.000191877 0.000506944 5 6 -0.000913721 0.000237265 0.000689287 6 6 -0.000571313 0.000176748 0.000402574 7 1 -0.000000524 0.000002777 -0.000000312 8 1 -0.000076691 0.000017983 0.000057684 9 1 -0.000172685 0.000028706 0.000154013 10 6 -0.000012735 0.000068711 0.000025109 11 6 -0.000141856 0.000093150 0.000023981 12 1 -0.000090905 0.000022701 0.000067708 13 1 -0.000029760 0.000010324 0.000015754 14 1 0.000002496 0.000004004 -0.000012429 15 1 0.000059991 0.000012097 -0.000038003 16 1 0.000016907 0.000004772 -0.000017309 17 16 0.002324934 -0.000831759 -0.002276162 18 8 0.000736886 -0.000421902 0.000172765 19 8 0.002688743 -0.000400188 -0.001991850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688743 RMS 0.000744984 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004779142 at pt 71 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 6.10130 # 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 -0.527856 2.090980 0.637713 2 6 0 -1.332524 1.506184 -0.271776 3 6 0 -1.607702 0.057349 -0.264310 4 6 0 -0.943268 -0.753734 0.790659 5 6 0 -0.032873 -0.044378 1.707978 6 6 0 0.141122 1.291988 1.656283 7 1 0 -2.908430 0.100900 -1.958541 8 1 0 -0.333147 3.161643 0.630422 9 1 0 -1.809876 2.084743 -1.063871 10 6 0 -2.425787 -0.478774 -1.185128 11 6 0 -1.154725 -2.072459 0.937165 12 1 0 0.465662 -0.656285 2.460913 13 1 0 0.787343 1.816694 2.358847 14 1 0 -0.672559 -2.671750 1.695943 15 1 0 -2.665147 -1.531052 -1.235773 16 1 0 -1.815571 -2.647450 0.304297 17 16 0 1.711644 -0.181020 -0.583341 18 8 0 1.932335 -1.573850 -0.585758 19 8 0 1.124907 0.759025 -1.456741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347830 0.000000 3 C 2.472927 1.474755 0.000000 4 C 2.878951 2.527354 1.487376 0.000000 5 C 2.439309 2.830682 2.525936 1.474272 0.000000 6 C 1.457190 2.436170 2.876004 2.471879 1.348637 7 H 4.045749 2.702495 2.136400 3.485736 4.661897 8 H 1.088248 2.133836 3.472992 3.965867 3.395565 9 H 2.130494 1.090876 2.188721 3.499606 3.920975 10 C 3.678114 2.443255 1.343352 2.485397 3.779523 11 C 4.221002 3.781513 2.486929 1.343582 2.442502 12 H 3.443632 3.921395 3.497850 2.187311 1.090816 13 H 2.183410 3.392702 3.963898 3.472943 2.135410 14 H 4.881023 4.665041 3.487846 2.138132 2.704150 15 H 4.604028 3.453980 2.141249 2.770472 4.219565 16 H 4.921595 4.221123 2.771726 2.140939 3.453160 17 S 3.415892 3.494380 3.343152 3.043754 2.883081 18 O 4.580437 4.499389 3.911011 3.291840 3.385639 19 O 2.982024 2.828667 3.062906 3.408313 3.464298 6 7 8 9 10 6 C 0.000000 7 H 4.877028 0.000000 8 H 2.184704 4.764762 0.000000 9 H 3.440072 2.437804 2.492202 0.000000 10 C 4.218795 1.080339 4.574712 2.639255 0.000000 11 C 3.676392 4.022944 5.307062 4.660011 2.942713 12 H 2.132727 5.611541 4.308755 5.011528 4.656780 13 H 1.089272 5.936541 2.460048 4.304927 5.305952 14 H 4.046587 5.103132 5.939613 5.615540 4.022875 15 H 4.920232 1.801345 5.562579 3.719544 1.080346 16 H 4.601705 3.724003 6.004124 4.926010 2.700723 17 S 3.106800 4.828637 4.102168 4.214937 4.191556 18 O 4.055640 5.303048 5.388543 5.255287 4.533394 19 O 3.307990 4.117370 3.500677 3.244199 3.770059 11 12 13 14 15 11 C 0.000000 12 H 2.636856 0.000000 13 H 4.573655 2.495901 0.000000 14 H 1.080452 2.437791 4.766224 0.000000 15 H 2.701140 4.922669 6.004030 3.723783 0.000000 16 H 1.080673 3.717493 5.561018 1.801040 2.083252 17 S 3.755737 3.323528 3.674461 4.133195 4.626506 18 O 3.478196 3.503607 4.634382 3.632770 4.643403 19 O 4.352564 4.217312 3.973830 4.994049 4.433710 16 17 18 19 16 H 0.000000 17 S 4.394591 0.000000 18 O 3.998952 1.410208 0.000000 19 O 4.832364 1.410947 2.617796 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): 1.2297115 0.9414685 0.8320876 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 339.8161607221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000396 0.000136 0.000266 Rot= 1.000000 -0.000062 0.000014 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889217686421E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.94D-08 Max=7.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-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 -0.000849265 0.000203953 0.000614115 2 6 -0.001261034 0.000299727 0.000918472 3 6 -0.000732522 0.000196533 0.000489999 4 6 -0.000625371 0.000170447 0.000444404 5 6 -0.000796557 0.000205671 0.000591777 6 6 -0.000577071 0.000171416 0.000402925 7 1 -0.000005051 0.000004741 0.000003088 8 1 -0.000078849 0.000017682 0.000059385 9 1 -0.000149593 0.000024363 0.000132483 10 6 -0.000053722 0.000079786 0.000049226 11 6 -0.000171513 0.000093900 0.000059221 12 1 -0.000074705 0.000018777 0.000055427 13 1 -0.000034605 0.000010994 0.000020226 14 1 -0.000002419 0.000005024 -0.000006791 15 1 0.000047411 0.000012935 -0.000030131 16 1 0.000008168 0.000005365 -0.000010185 17 16 0.002194103 -0.000749841 -0.002095834 18 8 0.000678738 -0.000377206 0.000137248 19 8 0.002483857 -0.000394268 -0.001835054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483857 RMS 0.000686330 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004473337 at pt 71 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 6.40637 # 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 -0.537240 2.093215 0.644439 2 6 0 -1.345776 1.509335 -0.261991 3 6 0 -1.615177 0.059529 -0.258882 4 6 0 -0.949806 -0.751729 0.795310 5 6 0 -0.041265 -0.042142 1.714156 6 6 0 0.134707 1.293723 1.660858 7 1 0 -2.909447 0.101714 -1.958122 8 1 0 -0.343762 3.164152 0.638339 9 1 0 -1.829485 2.089164 -1.049268 10 6 0 -2.426771 -0.477893 -1.184690 11 6 0 -1.156808 -2.071572 0.938018 12 1 0 0.456722 -0.653973 2.467487 13 1 0 0.782578 1.818282 2.361961 14 1 0 -0.673115 -2.671288 1.695491 15 1 0 -2.660301 -1.531252 -1.239745 16 1 0 -1.815250 -2.647116 0.303158 17 16 0 1.720646 -0.184012 -0.591735 18 8 0 1.937861 -1.577059 -0.584723 19 8 0 1.144834 0.755958 -1.471690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347687 0.000000 3 C 2.472613 1.474627 0.000000 4 C 2.878659 2.527269 1.487340 0.000000 5 C 2.439270 2.830898 2.525948 1.474190 0.000000 6 C 1.457329 2.436322 2.875888 2.471683 1.348460 7 H 4.045586 2.702467 2.136430 3.485678 4.661844 8 H 1.088291 2.133786 3.472777 3.965609 3.395469 9 H 2.130389 1.090863 2.188620 3.499568 3.921315 10 C 3.677857 2.443154 1.343364 2.485319 3.779394 11 C 4.220842 3.781353 2.486819 1.343578 2.442419 12 H 3.443618 3.921600 3.497848 2.187247 1.090796 13 H 2.183435 3.392707 3.963743 3.472823 2.135310 14 H 4.880948 4.664956 3.487752 2.138127 2.704069 15 H 4.603726 3.453861 2.141252 2.770361 4.219280 16 H 4.921434 4.220887 2.771614 2.140958 3.453089 17 S 3.436849 3.518394 3.361223 3.062272 2.905441 18 O 4.594331 4.517993 3.925389 3.305190 3.399670 19 O 3.015896 2.869509 3.094120 3.435101 3.491906 6 7 8 9 10 6 C 0.000000 7 H 4.876964 0.000000 8 H 2.184715 4.764754 0.000000 9 H 3.440285 2.437681 2.492186 0.000000 10 C 4.218641 1.080333 4.574587 2.639104 0.000000 11 C 3.676373 4.022754 5.306944 4.659778 2.942535 12 H 2.132572 5.611432 4.308669 5.011897 4.656601 13 H 1.089240 5.936394 2.459853 4.304966 5.305758 14 H 4.046614 5.102902 5.939562 5.615407 4.022652 15 H 4.919965 1.801310 5.562407 3.719402 1.080340 16 H 4.601727 3.723804 6.004037 4.925607 2.700588 17 S 3.126192 4.835950 4.121293 4.240294 4.199884 18 O 4.066373 5.310452 5.401923 5.277300 4.540720 19 O 3.335027 4.135438 3.530940 3.286708 3.789606 11 12 13 14 15 11 C 0.000000 12 H 2.636729 0.000000 13 H 4.573816 2.495869 0.000000 14 H 1.080454 2.437636 4.766493 0.000000 15 H 2.700942 4.922298 6.003755 3.723466 0.000000 16 H 1.080669 3.717364 5.561219 1.801013 2.083221 17 S 3.766002 3.343233 3.689643 4.141018 4.629003 18 O 3.484288 3.515943 4.641763 3.635094 4.644809 19 O 4.370260 4.240108 3.994576 5.008191 4.445692 16 17 18 19 16 H 0.000000 17 S 4.401168 0.000000 18 O 4.002400 1.409898 0.000000 19 O 4.846967 1.410469 2.618887 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): 1.2276507 0.9327275 0.8260119 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 339.3315081575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000425 0.000143 0.000288 Rot= 1.000000 -0.000060 0.000012 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925860904124E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-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 -0.000821349 0.000193601 0.000597398 2 6 -0.001116187 0.000258981 0.000809133 3 6 -0.000649730 0.000174322 0.000432527 4 6 -0.000556746 0.000152147 0.000390858 5 6 -0.000698441 0.000179306 0.000511724 6 6 -0.000575259 0.000165020 0.000400495 7 1 -0.000008616 0.000005964 0.000005674 8 1 -0.000079128 0.000016910 0.000059702 9 1 -0.000129432 0.000020787 0.000113360 10 6 -0.000086477 0.000085691 0.000067857 11 6 -0.000194483 0.000092744 0.000086037 12 1 -0.000061705 0.000015649 0.000045466 13 1 -0.000038144 0.000011423 0.000023781 14 1 -0.000006576 0.000005634 -0.000002181 15 1 0.000036671 0.000013078 -0.000023420 16 1 0.000001219 0.000005722 -0.000004638 17 16 0.002071881 -0.000675821 -0.001933915 18 8 0.000626462 -0.000336257 0.000104697 19 8 0.002286041 -0.000384901 -0.001684556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286041 RMS 0.000632515 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004184946 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.71145 # 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 -0.547095 2.095501 0.651514 2 6 0 -1.358540 1.512330 -0.252586 3 6 0 -1.622426 0.061624 -0.253669 4 6 0 -0.956169 -0.749802 0.799787 5 6 0 -0.049316 -0.039994 1.720010 6 6 0 0.127767 1.295532 1.665789 7 1 0 -2.910981 0.102729 -1.957308 8 1 0 -0.355257 3.166780 0.646912 9 1 0 -1.847892 2.093257 -1.035537 10 6 0 -2.428157 -0.476875 -1.183974 11 6 0 -1.159312 -2.070587 0.939221 12 1 0 0.448606 -0.651825 2.473356 13 1 0 0.776899 1.819996 2.365748 14 1 0 -0.674283 -2.670654 1.695562 15 1 0 -2.656318 -1.531183 -1.243111 16 1 0 -1.815703 -2.646599 0.302673 17 16 0 1.729918 -0.186952 -0.600178 18 8 0 1.943432 -1.580204 -0.583878 19 8 0 1.164777 0.752722 -1.486648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347564 0.000000 3 C 2.472317 1.474512 0.000000 4 C 2.878380 2.527178 1.487306 0.000000 5 C 2.439222 2.831062 2.525947 1.474116 0.000000 6 C 1.457444 2.436447 2.875765 2.471491 1.348305 7 H 4.045374 2.702429 2.136457 3.485638 4.661777 8 H 1.088330 2.133748 3.472573 3.965360 3.395370 9 H 2.130310 1.090850 2.188536 3.499510 3.921565 10 C 3.677571 2.443051 1.343373 2.485266 3.779269 11 C 4.220649 3.781189 2.486722 1.343571 2.442342 12 H 3.443592 3.921747 3.497834 2.187195 1.090776 13 H 2.183451 3.392702 3.963581 3.472696 2.135221 14 H 4.880824 4.664852 3.487666 2.138117 2.703989 15 H 4.603397 3.453743 2.141252 2.770288 4.219027 16 H 4.921237 4.220663 2.771523 2.140972 3.453022 17 S 3.458485 3.542169 3.379360 3.080871 2.927550 18 O 4.608658 4.536138 3.939541 3.318401 3.413385 19 O 3.050459 2.909819 3.125117 3.461759 3.519244 6 7 8 9 10 6 C 0.000000 7 H 4.876843 0.000000 8 H 2.184718 4.764671 0.000000 9 H 3.440459 2.437626 2.492197 0.000000 10 C 4.218451 1.080326 4.574416 2.639000 0.000000 11 C 3.676307 4.022627 5.306785 4.659551 2.942421 12 H 2.132440 5.611324 4.308577 5.012156 4.656440 13 H 1.089209 5.936183 2.459675 4.304990 5.305518 14 H 4.046579 5.102737 5.939451 5.615257 4.022495 15 H 4.919669 1.801277 5.562187 3.719302 1.080334 16 H 4.601691 3.723701 6.003897 4.925249 2.700541 17 S 3.146309 4.843930 4.141341 4.264929 4.208856 18 O 4.077684 5.318261 5.415965 5.298345 4.548434 19 O 3.362722 4.154011 3.562339 3.328170 3.809553 11 12 13 14 15 11 C 0.000000 12 H 2.636638 0.000000 13 H 4.573896 2.495847 0.000000 14 H 1.080456 2.437522 4.766656 0.000000 15 H 2.700843 4.921986 6.003435 3.723258 0.000000 16 H 1.080663 3.717268 5.561325 1.800988 2.083323 17 S 3.776967 3.362213 3.705780 4.149624 4.632427 18 O 3.491035 3.527474 4.649995 3.638318 4.647009 19 O 4.388314 4.262309 4.016277 5.022758 4.458284 16 17 18 19 16 H 0.000000 17 S 4.408677 0.000000 18 O 4.006778 1.409612 0.000000 19 O 4.862131 1.410036 2.619894 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): 1.2256781 0.9239525 0.8198738 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 338.8480837228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000452 0.000149 0.000308 Rot= 1.000000 -0.000057 0.000010 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959472415798E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-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 -0.000785368 0.000182311 0.000574445 2 6 -0.000986737 0.000224110 0.000712142 3 6 -0.000576787 0.000155055 0.000382587 4 6 -0.000497919 0.000136408 0.000345801 5 6 -0.000617718 0.000157642 0.000447318 6 6 -0.000566878 0.000157418 0.000395188 7 1 -0.000011216 0.000006635 0.000007516 8 1 -0.000077770 0.000015766 0.000058758 9 1 -0.000111870 0.000017844 0.000096602 10 6 -0.000111265 0.000087763 0.000081532 11 6 -0.000210769 0.000090147 0.000105426 12 1 -0.000051613 0.000013245 0.000037644 13 1 -0.000040514 0.000011577 0.000026445 14 1 -0.000009940 0.000005932 0.000001486 15 1 0.000027667 0.000012741 -0.000017787 16 1 -0.000004024 0.000005890 -0.000000483 17 16 0.001957470 -0.000609190 -0.001788121 18 8 0.000579463 -0.000298792 0.000074915 19 8 0.002095789 -0.000372501 -0.001541414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095789 RMS 0.000583060 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003927437 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 7.01654 # 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 -0.557321 2.097823 0.658877 2 6 0 -1.370820 1.515177 -0.243560 3 6 0 -1.629464 0.063640 -0.248653 4 6 0 -0.962395 -0.747940 0.804125 5 6 0 -0.057115 -0.037917 1.725626 6 6 0 0.120344 1.297408 1.671064 7 1 0 -2.912971 0.103898 -1.956150 8 1 0 -0.367448 3.169494 0.656014 9 1 0 -1.865137 2.097046 -1.022666 10 6 0 -2.429915 -0.475747 -1.183002 11 6 0 -1.162210 -2.069519 0.940739 12 1 0 0.441128 -0.649813 2.478678 13 1 0 0.770372 1.821827 2.370178 14 1 0 -0.676043 -2.669875 1.696120 15 1 0 -2.653149 -1.530886 -1.245899 16 1 0 -1.816837 -2.645928 0.302747 17 16 0 1.739469 -0.189839 -0.608688 18 8 0 1.949058 -1.583280 -0.583240 19 8 0 1.184654 0.749332 -1.501563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347460 0.000000 3 C 2.472043 1.474409 0.000000 4 C 2.878115 2.527085 1.487275 0.000000 5 C 2.439169 2.831186 2.525940 1.474052 0.000000 6 C 1.457538 2.436551 2.875643 2.471307 1.348170 7 H 4.045144 2.702388 2.136483 3.485612 4.661706 8 H 1.088365 2.133718 3.472381 3.965121 3.395270 9 H 2.130251 1.090838 2.188465 3.499437 3.921750 10 C 3.677280 2.442952 1.343379 2.485232 3.779152 11 C 4.220436 3.781023 2.486634 1.343563 2.442271 12 H 3.443556 3.921851 3.497813 2.187152 1.090756 13 H 2.183459 3.392693 3.963421 3.472565 2.135142 14 H 4.880667 4.664733 3.487587 2.138103 2.703913 15 H 4.603063 3.453629 2.141249 2.770243 4.218804 16 H 4.921014 4.220448 2.771446 2.140983 3.452959 17 S 3.480712 3.565711 3.397585 3.099610 2.949545 18 O 4.623344 4.553835 3.953494 3.331536 3.426914 19 O 3.085515 2.949497 3.155822 3.488243 3.546336 6 7 8 9 10 6 C 0.000000 7 H 4.876695 0.000000 8 H 2.184714 4.764553 0.000000 9 H 3.440602 2.437619 2.492225 0.000000 10 C 4.218245 1.080319 4.574224 2.638929 0.000000 11 C 3.676210 4.022545 5.306597 4.659328 2.942356 12 H 2.132325 5.611217 4.308480 5.012335 4.656295 13 H 1.089179 5.935942 2.459512 4.305003 5.305259 14 H 4.046504 5.102621 5.939299 5.615094 4.022388 15 H 4.919368 1.801246 5.561949 3.719233 1.080328 16 H 4.601615 3.723664 6.003720 4.924923 2.700556 17 S 3.167134 4.852539 4.162173 4.288870 4.218452 18 O 4.089553 5.326423 5.430544 5.318457 4.556506 19 O 3.390974 4.172980 3.594626 3.368515 3.829805 11 12 13 14 15 11 C 0.000000 12 H 2.636572 0.000000 13 H 4.573920 2.495832 0.000000 14 H 1.080456 2.437441 4.766745 0.000000 15 H 2.700816 4.921718 6.003098 3.723132 0.000000 16 H 1.080656 3.717197 5.561363 1.800964 2.083516 17 S 3.788622 3.380694 3.722848 4.159016 4.636759 18 O 3.498418 3.538439 4.659049 3.642434 4.649964 19 O 4.406646 4.284012 4.038843 5.037692 4.471408 16 17 18 19 16 H 0.000000 17 S 4.417058 0.000000 18 O 4.012002 1.409345 0.000000 19 O 4.877733 1.409641 2.620823 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): 1.2237835 0.9151582 0.8136839 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 338.3662952786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000476 0.000153 0.000326 Rot= 1.000000 -0.000055 0.000009 -0.000048 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990316076314E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.16D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-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 -0.000743124 0.000170167 0.000546289 2 6 -0.000871346 0.000194381 0.000626593 3 6 -0.000513057 0.000138292 0.000339527 4 6 -0.000448105 0.000122763 0.000308480 5 6 -0.000552466 0.000139975 0.000396595 6 6 -0.000553085 0.000148739 0.000387241 7 1 -0.000012913 0.000006899 0.000008704 8 1 -0.000075038 0.000014385 0.000056740 9 1 -0.000096600 0.000015415 0.000082080 10 6 -0.000128759 0.000087104 0.000090945 11 6 -0.000220795 0.000086483 0.000118467 12 1 -0.000044062 0.000011445 0.000031747 13 1 -0.000041882 0.000011471 0.000028298 14 1 -0.000012532 0.000006001 0.000004316 15 1 0.000020247 0.000012107 -0.000013120 16 1 -0.000007727 0.000005900 0.000002469 17 16 0.001850122 -0.000549309 -0.001656380 18 8 0.000537145 -0.000264602 0.000047744 19 8 0.001913979 -0.000357617 -0.001406735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913979 RMS 0.000537577 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003705423 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 7.32163 # 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 -0.567818 2.100162 0.666460 2 6 0 -1.382620 1.517887 -0.234906 3 6 0 -1.636310 0.065588 -0.243810 4 6 0 -0.968526 -0.746134 0.808363 5 6 0 -0.064761 -0.035898 1.731094 6 6 0 0.112482 1.299339 1.676669 7 1 0 -2.915348 0.105182 -1.954703 8 1 0 -0.380144 3.172256 0.665514 9 1 0 -1.881266 2.100555 -1.010632 10 6 0 -2.432005 -0.474534 -1.181797 11 6 0 -1.165466 -2.068385 0.942537 12 1 0 0.434080 -0.647907 2.483630 13 1 0 0.763066 1.823761 2.375219 14 1 0 -0.678360 -2.668977 1.697124 15 1 0 -2.650737 -1.530400 -1.248142 16 1 0 -1.818544 -2.645135 0.303279 17 16 0 1.749304 -0.192669 -0.617281 18 8 0 1.954750 -1.586281 -0.582824 19 8 0 1.204387 0.745806 -1.516392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347371 0.000000 3 C 2.471792 1.474316 0.000000 4 C 2.877865 2.526989 1.487245 0.000000 5 C 2.439112 2.831282 2.525928 1.473994 0.000000 6 C 1.457617 2.436640 2.875527 2.471132 1.348049 7 H 4.044915 2.702349 2.136507 3.485598 4.661636 8 H 1.088397 2.133694 3.472205 3.964893 3.395170 9 H 2.130207 1.090826 2.188404 3.499354 3.921886 10 C 3.676997 2.442857 1.343385 2.485212 3.779045 11 C 4.220211 3.780856 2.486554 1.343553 2.442207 12 H 3.443514 3.921925 3.497787 2.187114 1.090736 13 H 2.183463 3.392681 3.963268 3.472435 2.135071 14 H 4.880489 4.664606 3.487511 2.138087 2.703842 15 H 4.602741 3.453522 2.141243 2.770220 4.218608 16 H 4.920778 4.220239 2.771377 2.140992 3.452901 17 S 3.503443 3.589033 3.415927 3.118554 2.971578 18 O 4.638310 4.571099 3.967280 3.344666 3.440397 19 O 3.120870 2.988464 3.186176 3.514530 3.573229 6 7 8 9 10 6 C 0.000000 7 H 4.876539 0.000000 8 H 2.184704 4.764424 0.000000 9 H 3.440722 2.437644 2.492263 0.000000 10 C 4.218041 1.080313 4.574032 2.638882 0.000000 11 C 3.676094 4.022496 5.306391 4.659109 2.942325 12 H 2.132224 5.611115 4.308381 5.012458 4.656163 13 H 1.089151 5.935695 2.459362 4.305009 5.304998 14 H 4.046404 5.102540 5.939120 5.614923 4.022317 15 H 4.919077 1.801215 5.561712 3.719184 1.080323 16 H 4.601515 3.723668 6.003519 4.924619 2.700610 17 S 3.188648 4.861727 4.183638 4.312150 4.228649 18 O 4.101958 5.334880 5.445526 5.337677 4.564906 19 O 3.419692 4.192222 3.627549 3.407696 3.850263 11 12 13 14 15 11 C 0.000000 12 H 2.636527 0.000000 13 H 4.573906 2.495821 0.000000 14 H 1.080456 2.437384 4.766782 0.000000 15 H 2.700838 4.921484 6.002765 3.723065 0.000000 16 H 1.080649 3.717145 5.561355 1.800942 2.083767 17 S 3.800950 3.398926 3.740816 4.169187 4.641968 18 O 3.506408 3.549102 4.668887 3.647418 4.653630 19 O 4.425178 4.305343 4.062190 5.052935 4.484980 16 17 18 19 16 H 0.000000 17 S 4.426235 0.000000 18 O 4.017972 1.409096 0.000000 19 O 4.893648 1.409280 2.621683 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): 1.2219564 0.9063572 0.8074521 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 337.8864187768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000498 0.000156 0.000343 Rot= 1.000000 -0.000052 0.000009 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101862826424E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-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 -0.000696410 0.000157409 0.000514242 2 6 -0.000768672 0.000169080 0.000551415 3 6 -0.000457660 0.000123613 0.000302622 4 6 -0.000406282 0.000110831 0.000277978 5 6 -0.000500580 0.000125544 0.000357505 6 6 -0.000535163 0.000139306 0.000377118 7 1 -0.000013822 0.000006890 0.000009348 8 1 -0.000071233 0.000012898 0.000053875 9 1 -0.000083314 0.000013403 0.000069580 10 6 -0.000139891 0.000084587 0.000096831 11 6 -0.000225298 0.000082038 0.000126268 12 1 -0.000038645 0.000010109 0.000027534 13 1 -0.000042429 0.000011145 0.000029450 14 1 -0.000014432 0.000005906 0.000006433 15 1 0.000014217 0.000011295 -0.000009291 16 1 -0.000010097 0.000005786 0.000004417 17 16 0.001749111 -0.000495563 -0.001536958 18 8 0.000498943 -0.000233395 0.000023073 19 8 0.001741657 -0.000340883 -0.001281439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001749111 RMS 0.000495765 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518395 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 7.62672 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578487 2.102500 0.674197 2 6 0 -1.393949 1.520466 -0.226613 3 6 0 -1.642987 0.067473 -0.239113 4 6 0 -0.974609 -0.744373 0.812548 5 6 0 -0.072359 -0.033922 1.736512 6 6 0 0.104220 1.301316 1.682589 7 1 0 -2.918031 0.106547 -1.953026 8 1 0 -0.393158 3.175031 0.675276 9 1 0 -1.896327 2.103808 -0.999404 10 6 0 -2.434388 -0.473257 -1.180383 11 6 0 -1.169042 -2.067200 0.944579 12 1 0 0.427246 -0.646072 2.488395 13 1 0 0.755049 1.825780 2.380836 14 1 0 -0.681194 -2.667983 1.698532 15 1 0 -2.649022 -1.529755 -1.249876 16 1 0 -1.820708 -2.644250 0.304166 17 16 0 1.759428 -0.195438 -0.625971 18 8 0 1.960517 -1.589202 -0.582647 19 8 0 1.223907 0.742156 -1.531105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347294 0.000000 3 C 2.471565 1.474233 0.000000 4 C 2.877628 2.526895 1.487217 0.000000 5 C 2.439053 2.831357 2.525915 1.473942 0.000000 6 C 1.457683 2.436717 2.875420 2.470969 1.347942 7 H 4.044700 2.702313 2.136530 3.485593 4.661574 8 H 1.088425 2.133675 3.472045 3.964676 3.395072 9 H 2.130175 1.090815 2.188351 3.499267 3.921987 10 C 3.676732 2.442769 1.343389 2.485203 3.778951 11 C 4.219984 3.780691 2.486480 1.343543 2.442149 12 H 3.443467 3.921977 3.497758 2.187081 1.090716 13 H 2.183463 3.392668 3.963124 3.472309 2.135005 14 H 4.880300 4.664473 3.487440 2.138069 2.703776 15 H 4.602440 3.453422 2.141235 2.770212 4.218438 16 H 4.920536 4.220037 2.771314 2.140997 3.452847 17 S 3.526585 3.612147 3.434416 3.137774 2.993803 18 O 4.653479 4.587945 3.980933 3.357867 3.453980 19 O 3.156346 3.026655 3.216135 3.540615 3.599989 6 7 8 9 10 6 C 0.000000 7 H 4.876389 0.000000 8 H 2.184691 4.764300 0.000000 9 H 3.440824 2.437689 2.492306 0.000000 10 C 4.217849 1.080305 4.573849 2.638849 0.000000 11 C 3.675970 4.022469 5.306176 4.658897 2.942316 12 H 2.132132 5.611019 4.308282 5.012541 4.656044 13 H 1.089123 5.935456 2.459227 4.305011 5.304749 14 H 4.046290 5.102483 5.938925 5.614748 4.022272 15 H 4.918806 1.801186 5.561487 3.719148 1.080318 16 H 4.601401 3.723697 6.003304 4.924334 2.700686 17 S 3.210831 4.871437 4.205584 4.334805 4.239416 18 O 4.114878 5.343569 5.460776 5.356048 4.573599 19 O 3.448795 4.211611 3.660860 3.445673 3.870834 11 12 13 14 15 11 C 0.000000 12 H 2.636495 0.000000 13 H 4.573866 2.495811 0.000000 14 H 1.080454 2.437345 4.766785 0.000000 15 H 2.700893 4.921279 6.002448 3.723039 0.000000 16 H 1.080641 3.717105 5.561317 1.800920 2.084046 17 S 3.813929 3.417170 3.759653 4.180123 4.648020 18 O 3.514974 3.559735 4.679475 3.653243 4.657958 19 O 4.443838 4.326456 4.086239 5.068433 4.498916 16 17 18 19 16 H 0.000000 17 S 4.436126 0.000000 18 O 4.024578 1.408862 0.000000 19 O 4.909750 1.408948 2.622479 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): 1.2201862 0.8975599 0.8011875 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 337.4086228388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000516 0.000157 0.000357 Rot= 1.000000 -0.000050 0.000010 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104462456362E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.48D-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 -0.000646977 0.000144363 0.000479685 2 6 -0.000677326 0.000147485 0.000485423 3 6 -0.000409562 0.000110682 0.000271102 4 6 -0.000371315 0.000100310 0.000253288 5 6 -0.000459892 0.000113620 0.000328029 6 6 -0.000514404 0.000129504 0.000365451 7 1 -0.000014076 0.000006698 0.000009555 8 1 -0.000066646 0.000011424 0.000050397 9 1 -0.000071736 0.000011732 0.000058865 10 6 -0.000145755 0.000080883 0.000099950 11 6 -0.000225198 0.000077059 0.000129898 12 1 -0.000034953 0.000009101 0.000024746 13 1 -0.000042339 0.000010648 0.000030041 14 1 -0.000015729 0.000005694 0.000007959 15 1 0.000009370 0.000010393 -0.000006168 16 1 -0.000011373 0.000005567 0.000005555 17 16 0.001653742 -0.000447294 -0.001428428 18 8 0.000464351 -0.000204975 0.000000853 19 8 0.001579819 -0.000322894 -0.001166202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653742 RMS 0.000457382 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361473 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.93182 # 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 -0.589232 2.104820 0.682026 2 6 0 -1.404809 1.522923 -0.218669 3 6 0 -1.649516 0.069304 -0.234535 4 6 0 -0.980690 -0.742649 0.816724 5 6 0 -0.080010 -0.031974 1.741972 6 6 0 0.095592 1.303325 1.688814 7 1 0 -2.920941 0.107965 -1.951172 8 1 0 -0.406308 3.177786 0.685172 9 1 0 -1.910356 2.106824 -0.988953 10 6 0 -2.437022 -0.471931 -1.178782 11 6 0 -1.172896 -2.065981 0.946834 12 1 0 0.420416 -0.644277 2.493154 13 1 0 0.746377 1.827867 2.387002 14 1 0 -0.684502 -2.666917 1.700307 15 1 0 -2.647946 -1.528980 -1.251134 16 1 0 -1.823211 -2.643306 0.305309 17 16 0 1.769844 -0.198144 -0.634773 18 8 0 1.966369 -1.592037 -0.582724 19 8 0 1.243156 0.738398 -1.545684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347227 0.000000 3 C 2.471359 1.474158 0.000000 4 C 2.877406 2.526803 1.487192 0.000000 5 C 2.438993 2.831415 2.525903 1.473895 0.000000 6 C 1.457738 2.436784 2.875323 2.470816 1.347845 7 H 4.044506 2.702282 2.136553 3.485594 4.661522 8 H 1.088451 2.133659 3.471899 3.964470 3.394975 9 H 2.130150 1.090805 2.188304 3.499177 3.922062 10 C 3.676491 2.442688 1.343393 2.485204 3.778872 11 C 4.219759 3.780531 2.486411 1.343533 2.442095 12 H 3.443416 3.922013 3.497728 2.187051 1.090695 13 H 2.183460 3.392656 3.962992 3.472187 2.134945 14 H 4.880108 4.664341 3.487373 2.138050 2.703714 15 H 4.602164 3.453330 2.141226 2.770216 4.218294 16 H 4.920297 4.219843 2.771254 2.141001 3.452796 17 S 3.550049 3.635057 3.453078 3.157336 3.016370 18 O 4.668773 4.604384 3.994485 3.371212 3.467805 19 O 3.191778 3.064011 3.245667 3.566505 3.626696 6 7 8 9 10 6 C 0.000000 7 H 4.876254 0.000000 8 H 2.184675 4.764187 0.000000 9 H 3.440911 2.437742 2.492350 0.000000 10 C 4.217674 1.080297 4.573681 2.638824 0.000000 11 C 3.675842 4.022454 5.305960 4.658693 2.942321 12 H 2.132048 5.610933 4.308183 5.012596 4.655939 13 H 1.089097 5.935237 2.459103 4.305010 5.304519 14 H 4.046171 5.102444 5.938724 5.614574 4.022244 15 H 4.918562 1.801157 5.561282 3.719120 1.080313 16 H 4.601281 3.723736 6.003084 4.924068 2.700770 17 S 3.233664 4.881606 4.227859 4.356856 4.250721 18 O 4.128294 5.352425 5.476163 5.373601 4.582551 19 O 3.478221 4.231024 3.694328 3.482410 3.891430 11 12 13 14 15 11 C 0.000000 12 H 2.636473 0.000000 13 H 4.573811 2.495800 0.000000 14 H 1.080451 2.437318 4.766765 0.000000 15 H 2.700964 4.921101 6.002157 3.723039 0.000000 16 H 1.080633 3.717074 5.561260 1.800899 2.084329 17 S 3.827534 3.435683 3.779329 4.191808 4.654879 18 O 3.524082 3.570608 4.690778 3.659879 4.662902 19 O 4.462566 4.347517 4.110930 5.084141 4.513141 16 17 18 19 16 H 0.000000 17 S 4.446641 0.000000 18 O 4.031709 1.408641 0.000000 19 O 4.925921 1.408641 2.623215 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): 1.2184620 0.8887757 0.7948996 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 336.9330103820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000531 0.000157 0.000370 Rot= 1.000000 -0.000047 0.000011 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106850499481E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.43D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000596438 0.000131361 0.000443963 2 6 -0.000595937 0.000128967 0.000427440 3 6 -0.000367713 0.000099220 0.000244187 4 6 -0.000342025 0.000090950 0.000233411 5 6 -0.000428335 0.000103575 0.000306267 6 6 -0.000491995 0.000119689 0.000352910 7 1 -0.000013826 0.000006398 0.000009440 8 1 -0.000061558 0.000010051 0.000046536 9 1 -0.000061602 0.000010334 0.000049682 10 6 -0.000147466 0.000076475 0.000100997 11 6 -0.000221470 0.000071733 0.000130346 12 1 -0.000032595 0.000008308 0.000023107 13 1 -0.000041799 0.000010041 0.000030211 14 1 -0.000016533 0.000005400 0.000009008 15 1 0.000005501 0.000009457 -0.000003628 16 1 -0.000011781 0.000005278 0.000006069 17 16 0.001563345 -0.000403887 -0.001329648 18 8 0.000432937 -0.000179138 -0.000018947 19 8 0.001429290 -0.000304213 -0.001061350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563345 RMS 0.000422227 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230933 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.23691 # 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 -0.599966 2.107105 0.689889 2 6 0 -1.415196 1.525263 -0.211069 3 6 0 -1.655914 0.071083 -0.230050 4 6 0 -0.986810 -0.740955 0.820932 5 6 0 -0.087811 -0.030045 1.747565 6 6 0 0.086626 1.305355 1.695336 7 1 0 -2.923999 0.109416 -1.949190 8 1 0 -0.419427 3.180489 0.695082 9 1 0 -1.923372 2.109623 -0.979258 10 6 0 -2.439869 -0.470571 -1.177013 11 6 0 -1.176989 -2.064743 0.949269 12 1 0 0.413388 -0.642496 2.498079 13 1 0 0.737098 1.830006 2.393695 14 1 0 -0.688244 -2.665799 1.702413 15 1 0 -2.647461 -1.528095 -1.251943 16 1 0 -1.825939 -2.642331 0.306614 17 16 0 1.780548 -0.200782 -0.643700 18 8 0 1.972313 -1.594780 -0.583067 19 8 0 1.262083 0.734546 -1.560121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347170 0.000000 3 C 2.471174 1.474091 0.000000 4 C 2.877198 2.526715 1.487169 0.000000 5 C 2.438932 2.831463 2.525893 1.473852 0.000000 6 C 1.457785 2.436845 2.875237 2.470675 1.347757 7 H 4.044333 2.702254 2.136575 3.485601 4.661482 8 H 1.088473 2.133645 3.471769 3.964276 3.394881 9 H 2.130132 1.090795 2.188262 3.499090 3.922120 10 C 3.676273 2.442613 1.343396 2.485211 3.778809 11 C 4.219544 3.780379 2.486346 1.343522 2.442045 12 H 3.443362 3.922038 3.497698 2.187023 1.090673 13 H 2.183455 3.392644 3.962872 3.472071 2.134888 14 H 4.879919 4.664212 3.487309 2.138030 2.703656 15 H 4.601916 3.453244 2.141215 2.770228 4.218176 16 H 4.920067 4.219662 2.771197 2.141003 3.452748 17 S 3.573744 3.657756 3.471929 3.177296 3.039419 18 O 4.684121 4.620419 4.007961 3.384766 3.482004 19 O 3.227025 3.100484 3.274749 3.592219 3.653437 6 7 8 9 10 6 C 0.000000 7 H 4.876137 0.000000 8 H 2.184657 4.764090 0.000000 9 H 3.440988 2.437796 2.492393 0.000000 10 C 4.217521 1.080289 4.573529 2.638802 0.000000 11 C 3.675718 4.022446 5.305749 4.658501 2.942333 12 H 2.131969 5.610858 4.308084 5.012631 4.655849 13 H 1.089071 5.935041 2.458991 4.305008 5.304312 14 H 4.046052 5.102414 5.938523 5.614406 4.022227 15 H 4.918347 1.801130 5.561098 3.719093 1.080309 16 H 4.601161 3.723775 6.002868 4.923822 2.700851 17 S 3.257132 4.892167 4.250320 4.378310 4.262527 18 O 4.142188 5.361385 5.491565 5.390355 4.591728 19 O 3.507923 4.250347 3.727741 3.517864 3.911973 11 12 13 14 15 11 C 0.000000 12 H 2.636455 0.000000 13 H 4.573747 2.495786 0.000000 14 H 1.080447 2.437300 4.766731 0.000000 15 H 2.701039 4.920950 6.001896 3.723053 0.000000 16 H 1.080625 3.717048 5.561193 1.800877 2.084591 17 S 3.841736 3.454709 3.799823 4.204223 4.662509 18 O 3.533698 3.581976 4.702768 3.667296 4.668420 19 O 4.481309 4.368697 4.136218 5.100024 4.527588 16 17 18 19 16 H 0.000000 17 S 4.457692 0.000000 18 O 4.039259 1.408433 0.000000 19 O 4.942052 1.408358 2.623894 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): 1.2167730 0.8800136 0.7885976 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 336.4596656897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000543 0.000156 0.000381 Rot= 1.000000 -0.000044 0.000013 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109045740861E-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=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-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 -0.000546149 0.000118683 0.000408245 2 6 -0.000523227 0.000113000 0.000376377 3 6 -0.000331081 0.000088972 0.000221140 4 6 -0.000317322 0.000082558 0.000217405 5 6 -0.000403971 0.000094900 0.000290492 6 6 -0.000468991 0.000110171 0.000340101 7 1 -0.000013206 0.000006037 0.000009095 8 1 -0.000056220 0.000008832 0.000042501 9 1 -0.000052691 0.000009152 0.000041794 10 6 -0.000146075 0.000071717 0.000100579 11 6 -0.000215041 0.000066236 0.000128481 12 1 -0.000031235 0.000007650 0.000022353 13 1 -0.000040966 0.000009370 0.000030082 14 1 -0.000016964 0.000005057 0.000009694 15 1 0.000002406 0.000008520 -0.000001548 16 1 -0.000011529 0.000004943 0.000006124 17 16 0.001477290 -0.000364796 -0.001239711 18 8 0.000404341 -0.000155683 -0.000036331 19 8 0.001290632 -0.000285321 -0.000966875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477290 RMS 0.000390113 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003125183 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.54201 # 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 -0.610606 2.109340 0.697734 2 6 0 -1.425099 1.527489 -0.203810 3 6 0 -1.662191 0.072814 -0.225638 4 6 0 -0.993004 -0.739289 0.825212 5 6 0 -0.095849 -0.028124 1.753373 6 6 0 0.077344 1.307395 1.702156 7 1 0 -2.927136 0.110881 -1.947122 8 1 0 -0.432362 3.183116 0.704902 9 1 0 -1.935380 2.112215 -0.970309 10 6 0 -2.442895 -0.469189 -1.175088 11 6 0 -1.181283 -2.063501 0.951859 12 1 0 0.405981 -0.640704 2.503328 13 1 0 0.727244 1.832181 2.400905 14 1 0 -0.692381 -2.664647 1.704822 15 1 0 -2.647525 -1.527120 -1.252322 16 1 0 -1.828788 -2.641353 0.307998 17 16 0 1.791529 -0.203346 -0.652761 18 8 0 1.978353 -1.597424 -0.583685 19 8 0 1.280648 0.730614 -1.574418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.471008 1.474030 0.000000 4 C 2.877006 2.526632 1.487147 0.000000 5 C 2.438873 2.831501 2.525886 1.473813 0.000000 6 C 1.457825 2.436899 2.875162 2.470544 1.347676 7 H 4.044182 2.702227 2.136596 3.485612 4.661456 8 H 1.088493 2.133632 3.471651 3.964096 3.394790 9 H 2.130118 1.090786 2.188224 3.499006 3.922164 10 C 3.676079 2.442542 1.343400 2.485224 3.778763 11 C 4.219342 3.780241 2.486285 1.343513 2.441997 12 H 3.443306 3.922053 3.497670 2.186996 1.090651 13 H 2.183450 3.392633 3.962764 3.471962 2.134833 14 H 4.879740 4.664091 3.487248 2.138011 2.703601 15 H 4.601696 3.453164 2.141204 2.770247 4.218086 16 H 4.919852 4.219497 2.771142 2.141003 3.452702 17 S 3.597583 3.680223 3.490972 3.197696 3.063068 18 O 4.699451 4.636040 4.021375 3.398580 3.496693 19 O 3.261963 3.136023 3.303363 3.617779 3.680302 6 7 8 9 10 6 C 0.000000 7 H 4.876040 0.000000 8 H 2.184638 4.764006 0.000000 9 H 3.441055 2.437844 2.492433 0.000000 10 C 4.217391 1.080281 4.573395 2.638779 0.000000 11 C 3.675599 4.022440 5.305550 4.658325 2.942345 12 H 2.131893 5.610798 4.307987 5.012653 4.655777 13 H 1.089046 5.934872 2.458890 4.305005 5.304132 14 H 4.045936 5.102389 5.938331 5.614248 4.022215 15 H 4.918163 1.801104 5.560935 3.719065 1.080304 16 H 4.601047 3.723805 6.002665 4.923601 2.700920 17 S 3.281220 4.903051 4.272829 4.399150 4.274792 18 O 4.156547 5.370390 5.506865 5.406312 4.601098 19 O 3.537874 4.269476 3.760913 3.551987 3.932399 11 12 13 14 15 11 C 0.000000 12 H 2.636440 0.000000 13 H 4.573679 2.495768 0.000000 14 H 1.080442 2.437285 4.766689 0.000000 15 H 2.701108 4.920828 6.001670 3.723071 0.000000 16 H 1.080617 3.717024 5.561121 1.800856 2.084813 17 S 3.856500 3.474467 3.821119 4.217346 4.670873 18 O 3.543787 3.594067 4.715426 3.675466 4.674480 19 O 4.500028 4.390167 4.162079 5.116058 4.542208 16 17 18 19 16 H 0.000000 17 S 4.469187 0.000000 18 O 4.047123 1.408236 0.000000 19 O 4.958048 1.408095 2.624520 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): 1.2151086 0.8712835 0.7822915 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 335.9886975815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000553 0.000155 0.000391 Rot= 1.000000 -0.000041 0.000016 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111065906716E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-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 -0.000497226 0.000106549 0.000373495 2 6 -0.000458051 0.000099139 0.000331258 3 6 -0.000298762 0.000079757 0.000201304 4 6 -0.000296190 0.000074973 0.000204412 5 6 -0.000385100 0.000087220 0.000279174 6 6 -0.000446230 0.000101159 0.000327536 7 1 -0.000012343 0.000005646 0.000008616 8 1 -0.000050830 0.000007782 0.000038454 9 1 -0.000044796 0.000008141 0.000034997 10 6 -0.000142509 0.000066844 0.000099193 11 6 -0.000206754 0.000060724 0.000125042 12 1 -0.000030598 0.000007075 0.000022231 13 1 -0.000039982 0.000008676 0.000029762 14 1 -0.000017110 0.000004684 0.000010102 15 1 -0.000000074 0.000007606 0.000000161 16 1 -0.000010804 0.000004599 0.000005880 17 16 0.001394972 -0.000329519 -0.001157770 18 8 0.000378264 -0.000134413 -0.000051356 19 8 0.001164123 -0.000266643 -0.000882493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394972 RMS 0.000360849 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048760 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.84711 # 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 -0.621080 2.111511 0.705518 2 6 0 -1.434496 1.529600 -0.196894 3 6 0 -1.668350 0.074498 -0.221281 4 6 0 -0.999297 -0.737648 0.829593 5 6 0 -0.104198 -0.026208 1.759469 6 6 0 0.067759 1.309436 1.709274 7 1 0 -2.930289 0.112346 -1.945000 8 1 0 -0.444980 3.185645 0.714539 9 1 0 -1.946364 2.114610 -0.962105 10 6 0 -2.446067 -0.467795 -1.173020 11 6 0 -1.185743 -2.062268 0.954580 12 1 0 0.398038 -0.638884 2.509039 13 1 0 0.716835 1.834378 2.408634 14 1 0 -0.696882 -2.663478 1.707510 15 1 0 -2.648108 -1.526069 -1.252284 16 1 0 -1.831662 -2.640397 0.309388 17 16 0 1.802768 -0.205832 -0.661961 18 8 0 1.984492 -1.599960 -0.584584 19 8 0 1.298820 0.726615 -1.588583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347075 0.000000 3 C 2.470860 1.473976 0.000000 4 C 2.876830 2.526557 1.487128 0.000000 5 C 2.438815 2.831534 2.525883 1.473777 0.000000 6 C 1.457858 2.436949 2.875098 2.470426 1.347602 7 H 4.044052 2.702200 2.136616 3.485626 4.661446 8 H 1.088511 2.133620 3.471545 3.963929 3.394702 9 H 2.130107 1.090777 2.188189 3.498928 3.922199 10 C 3.675908 2.442476 1.343403 2.485241 3.778735 11 C 4.219159 3.780118 2.486228 1.343503 2.441951 12 H 3.443249 3.922063 3.497646 2.186971 1.090628 13 H 2.183443 3.392623 3.962669 3.471859 2.134781 14 H 4.879575 4.663983 3.487191 2.137993 2.703547 15 H 4.601502 3.453088 2.141193 2.770270 4.218023 16 H 4.919660 4.219353 2.771089 2.141003 3.452658 17 S 3.621479 3.702416 3.510191 3.218560 3.087411 18 O 4.714699 4.651229 4.034731 3.412693 3.511966 19 O 3.296491 3.170584 3.331497 3.643211 3.707379 6 7 8 9 10 6 C 0.000000 7 H 4.875966 0.000000 8 H 2.184619 4.763935 0.000000 9 H 3.441114 2.437879 2.492470 0.000000 10 C 4.217285 1.080272 4.573276 2.638751 0.000000 11 C 3.675489 4.022431 5.305369 4.658169 2.942354 12 H 2.131820 5.610756 4.307891 5.012664 4.655724 13 H 1.089022 5.934732 2.458799 4.305002 5.303979 14 H 4.045828 5.102366 5.938155 5.614106 4.022204 15 H 4.918013 1.801079 5.560792 3.719032 1.080300 16 H 4.600941 3.723820 6.002482 4.923408 2.700968 17 S 3.305911 4.914189 4.295257 4.419335 4.287470 18 O 4.171358 5.379386 5.521962 5.421456 4.610630 19 O 3.568060 4.288324 3.793684 3.584721 3.952656 11 12 13 14 15 11 C 0.000000 12 H 2.636424 0.000000 13 H 4.573612 2.495744 0.000000 14 H 1.080436 2.437269 4.766643 0.000000 15 H 2.701161 4.920737 6.001481 3.723085 0.000000 16 H 1.080610 3.716999 5.561050 1.800834 2.084977 17 S 3.871790 3.495146 3.843210 4.231154 4.679936 18 O 3.554314 3.607077 4.728740 3.684363 4.681054 19 O 4.518695 4.412086 4.188507 5.132231 4.556965 16 17 18 19 16 H 0.000000 17 S 4.481038 0.000000 18 O 4.055210 1.408050 0.000000 19 O 4.973830 1.407852 2.625093 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): 1.2134588 0.8625961 0.7759921 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 335.5202695714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000559 0.000152 0.000400 Rot= 1.000000 -0.000038 0.000019 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112927676288E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-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 -0.000450492 0.000095089 0.000340424 2 6 -0.000399425 0.000087037 0.000291264 3 6 -0.000269974 0.000071439 0.000184097 4 6 -0.000277790 0.000068074 0.000193718 5 6 -0.000370279 0.000080279 0.000271041 6 6 -0.000424309 0.000092776 0.000315538 7 1 -0.000011335 0.000005244 0.000008071 8 1 -0.000045559 0.000006899 0.000034537 9 1 -0.000037750 0.000007256 0.000029124 10 6 -0.000137533 0.000062014 0.000097224 11 6 -0.000197283 0.000055318 0.000120604 12 1 -0.000030460 0.000006563 0.000022508 13 1 -0.000038958 0.000007987 0.000029321 14 1 -0.000017058 0.000004302 0.000010304 15 1 -0.000002082 0.000006729 0.000001582 16 1 -0.000009748 0.000004274 0.000005459 17 16 0.001315858 -0.000297597 -0.001083064 18 8 0.000354449 -0.000115165 -0.000064099 19 8 0.001049727 -0.000248519 -0.000807652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315858 RMS 0.000334230 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 = 0.000000030 at pt 47 Maximum DWI gradient std dev = 0.003007497 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 9.15220 # 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 -0.631325 2.113606 0.713205 2 6 0 -1.443361 1.531598 -0.190327 3 6 0 -1.674388 0.076133 -0.216970 4 6 0 -1.005707 -0.736035 0.834100 5 6 0 -0.112918 -0.024292 1.765912 6 6 0 0.057884 1.311467 1.716698 7 1 0 -2.933405 0.113799 -1.942853 8 1 0 -0.457168 3.188057 0.723921 9 1 0 -1.956295 2.116814 -0.954657 10 6 0 -2.449360 -0.466397 -1.170815 11 6 0 -1.190336 -2.061057 0.957414 12 1 0 0.389429 -0.637024 2.515328 13 1 0 0.705881 1.836588 2.416888 14 1 0 -0.701718 -2.662307 1.710459 15 1 0 -2.649190 -1.524954 -1.251831 16 1 0 -1.834478 -2.639482 0.310724 17 16 0 1.814233 -0.208232 -0.671303 18 8 0 1.990730 -1.602378 -0.585765 19 8 0 1.316579 0.722565 -1.602632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347036 0.000000 3 C 2.470729 1.473927 0.000000 4 C 2.876670 2.526490 1.487111 0.000000 5 C 2.438759 2.831562 2.525884 1.473745 0.000000 6 C 1.457887 2.436994 2.875046 2.470318 1.347534 7 H 4.043940 2.702172 2.136636 3.485642 4.661454 8 H 1.088527 2.133608 3.471451 3.963778 3.394619 9 H 2.130098 1.090770 2.188157 3.498859 3.922227 10 C 3.675759 2.442412 1.343407 2.485261 3.778728 11 C 4.218998 3.780014 2.486175 1.343495 2.441907 12 H 3.443190 3.922068 3.497626 2.186947 1.090605 13 H 2.183436 3.392614 3.962586 3.471763 2.134731 14 H 4.879428 4.663889 3.487137 2.137976 2.703495 15 H 4.601334 3.453017 2.141182 2.770296 4.217989 16 H 4.919493 4.219233 2.771038 2.141003 3.452616 17 S 3.645347 3.724281 3.529556 3.239889 3.112517 18 O 4.729803 4.665957 4.048024 3.427128 3.527899 19 O 3.330530 3.204123 3.359140 3.668541 3.734748 6 7 8 9 10 6 C 0.000000 7 H 4.875913 0.000000 8 H 2.184600 4.763874 0.000000 9 H 3.441168 2.437898 2.492502 0.000000 10 C 4.217204 1.080263 4.573171 2.638715 0.000000 11 C 3.675389 4.022417 5.305210 4.658038 2.942353 12 H 2.131749 5.610735 4.307797 5.012668 4.655695 13 H 1.088998 5.934622 2.458717 4.304999 5.303857 14 H 4.045728 5.102340 5.937998 5.613983 4.022191 15 H 4.917896 1.801055 5.560668 3.718991 1.080296 16 H 4.600847 3.723815 6.002326 4.923248 2.700988 17 S 3.331186 4.925506 4.317487 4.438807 4.300511 18 O 4.186612 5.388326 5.536763 5.435758 4.620296 19 O 3.598482 4.306822 3.825922 3.616007 3.972706 11 12 13 14 15 11 C 0.000000 12 H 2.636404 0.000000 13 H 4.573548 2.495714 0.000000 14 H 1.080428 2.437250 4.766595 0.000000 15 H 2.701190 4.920683 6.001330 3.723088 0.000000 16 H 1.080602 3.716971 5.560984 1.800812 2.085067 17 S 3.887559 3.516895 3.866091 4.245620 4.689661 18 O 3.565244 3.621167 4.742705 3.693964 4.688123 19 O 4.537291 4.434602 4.215512 5.148539 4.571841 16 17 18 19 16 H 0.000000 17 S 4.493156 0.000000 18 O 4.063434 1.407874 0.000000 19 O 4.989334 1.407628 2.625616 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): 1.2118147 0.8539633 0.7697111 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 335.0546162482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000564 0.000149 0.000409 Rot= 1.000000 -0.000035 0.000023 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114646597693E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-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 -0.000406505 0.000084379 0.000309517 2 6 -0.000346540 0.000076420 0.000255729 3 6 -0.000244090 0.000063911 0.000169045 4 6 -0.000261449 0.000061768 0.000184736 5 6 -0.000358325 0.000073908 0.000265030 6 6 -0.000403607 0.000085078 0.000304269 7 1 -0.000010256 0.000004838 0.000007509 8 1 -0.000040516 0.000006150 0.000030837 9 1 -0.000031415 0.000006454 0.000024050 10 6 -0.000131727 0.000057330 0.000094933 11 6 -0.000187146 0.000050122 0.000115592 12 1 -0.000030650 0.000006111 0.000022986 13 1 -0.000037966 0.000007318 0.000028800 14 1 -0.000016878 0.000003927 0.000010355 15 1 -0.000003731 0.000005907 0.000002778 16 1 -0.000008466 0.000003996 0.000004963 17 16 0.001239423 -0.000268613 -0.001014807 18 8 0.000332699 -0.000097779 -0.000074689 19 8 0.000947147 -0.000231225 -0.000741632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239423 RMS 0.000310031 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011823 at pt 95 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 9.45730 # 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 -0.641286 2.115617 0.720767 2 6 0 -1.451662 1.533479 -0.184120 3 6 0 -1.680296 0.077717 -0.212696 4 6 0 -1.012242 -0.734450 0.838751 5 6 0 -0.122054 -0.022377 1.772748 6 6 0 0.047724 1.313483 1.724435 7 1 0 -2.936441 0.115230 -1.940698 8 1 0 -0.468833 3.190341 0.732989 9 1 0 -1.965133 2.118828 -0.947977 10 6 0 -2.452751 -0.465003 -1.168479 11 6 0 -1.195030 -2.059879 0.960343 12 1 0 0.380051 -0.635118 2.522286 13 1 0 0.694381 1.838801 2.425680 14 1 0 -0.706863 -2.661146 1.713655 15 1 0 -2.650756 -1.523786 -1.250967 16 1 0 -1.837164 -2.638625 0.311957 17 16 0 1.825888 -0.210542 -0.680783 18 8 0 1.997066 -1.604668 -0.587225 19 8 0 1.333916 0.718476 -1.616585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347002 0.000000 3 C 2.470613 1.473883 0.000000 4 C 2.876528 2.526432 1.487095 0.000000 5 C 2.438705 2.831586 2.525891 1.473715 0.000000 6 C 1.457911 2.437036 2.875004 2.470221 1.347471 7 H 4.043844 2.702140 2.136656 3.485661 4.661479 8 H 1.088540 2.133597 3.471367 3.963642 3.394541 9 H 2.130091 1.090763 2.188128 3.498799 3.922250 10 C 3.675630 2.442349 1.343411 2.485285 3.778741 11 C 4.218862 3.779931 2.486126 1.343487 2.441863 12 H 3.443130 3.922069 3.497612 2.186925 1.090582 13 H 2.183429 3.392607 3.962516 3.471675 2.134682 14 H 4.879303 4.663813 3.487086 2.137960 2.703442 15 H 4.601190 3.452948 2.141170 2.770324 4.217987 16 H 4.919356 4.219142 2.770990 2.141002 3.452574 17 S 3.669101 3.745747 3.549018 3.261663 3.138423 18 O 4.744709 4.680191 4.061241 3.441892 3.544543 19 O 3.364021 3.236608 3.386289 3.693796 3.762485 6 7 8 9 10 6 C 0.000000 7 H 4.875884 0.000000 8 H 2.184581 4.763821 0.000000 9 H 3.441215 2.437896 2.492529 0.000000 10 C 4.217148 1.080254 4.573079 2.638669 0.000000 11 C 3.675302 4.022394 5.305079 4.657933 2.942342 12 H 2.131679 5.610737 4.307705 5.012668 4.655691 13 H 1.088976 5.934545 2.458644 4.304996 5.303766 14 H 4.045639 5.102311 5.937867 5.613883 4.022172 15 H 4.917815 1.801033 5.560562 3.718940 1.080292 16 H 4.600766 3.723786 6.002203 4.923126 2.700976 17 S 3.357022 4.936932 4.339412 4.457488 4.313856 18 O 4.202299 5.397169 5.551192 5.449182 4.630071 19 O 3.629152 4.324917 3.857527 3.645785 3.992527 11 12 13 14 15 11 C 0.000000 12 H 2.636378 0.000000 13 H 4.573488 2.495678 0.000000 14 H 1.080420 2.437223 4.766549 0.000000 15 H 2.701189 4.920666 6.001221 3.723075 0.000000 16 H 1.080596 3.716939 5.560925 1.800790 2.085073 17 S 3.903754 3.539826 3.889759 4.260707 4.700006 18 O 3.576544 3.636458 4.757317 3.704244 4.695672 19 O 4.555809 4.457840 4.243117 5.164991 4.586832 16 17 18 19 16 H 0.000000 17 S 4.505450 0.000000 18 O 4.071722 1.407708 0.000000 19 O 5.004514 1.407422 2.626090 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): 1.2101688 0.8453980 0.7634603 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 334.5920390869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000567 0.000145 0.000417 Rot= 1.000000 -0.000033 0.000026 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116236958808E-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.06D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365569 0.000074418 0.000281030 2 6 -0.000298751 0.000067070 0.000224119 3 6 -0.000220634 0.000057102 0.000155765 4 6 -0.000246620 0.000055981 0.000176992 5 6 -0.000348283 0.000067996 0.000260296 6 6 -0.000384302 0.000078085 0.000293734 7 1 -0.000009165 0.000004435 0.000006972 8 1 -0.000035780 0.000005504 0.000027418 9 1 -0.000025680 0.000005697 0.000019685 10 6 -0.000125514 0.000052852 0.000092491 11 6 -0.000176728 0.000045217 0.000110305 12 1 -0.000031045 0.000005727 0.000023499 13 1 -0.000037055 0.000006680 0.000028211 14 1 -0.000016610 0.000003569 0.000010286 15 1 -0.000005088 0.000005156 0.000003784 16 1 -0.000007048 0.000003786 0.000004476 17 16 0.001165200 -0.000242183 -0.000952197 18 8 0.000312837 -0.000082138 -0.000083281 19 8 0.000855836 -0.000214954 -0.000683584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165200 RMS 0.000288007 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003067926 at pt 95 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 9.76239 # 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 -0.650918 2.117535 0.728181 2 6 0 -1.459369 1.535240 -0.178282 3 6 0 -1.686061 0.079247 -0.208457 4 6 0 -1.018902 -0.732897 0.843555 5 6 0 -0.131635 -0.020463 1.780010 6 6 0 0.037285 1.315475 1.732493 7 1 0 -2.939364 0.116633 -1.938548 8 1 0 -0.479901 3.192485 0.741702 9 1 0 -1.972840 2.120654 -0.942081 10 6 0 -2.456220 -0.463620 -1.166015 11 6 0 -1.199799 -2.058743 0.963356 12 1 0 0.369829 -0.633163 2.529979 13 1 0 0.682334 1.841009 2.435022 14 1 0 -0.712294 -2.660006 1.717085 15 1 0 -2.652796 -1.522572 -1.249688 16 1 0 -1.839662 -2.637841 0.313050 17 16 0 1.837684 -0.212755 -0.690393 18 8 0 2.003497 -1.606822 -0.588959 19 8 0 1.350835 0.714362 -1.630467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346973 0.000000 3 C 2.470512 1.473844 0.000000 4 C 2.876402 2.526383 1.487081 0.000000 5 C 2.438654 2.831607 2.525903 1.473687 0.000000 6 C 1.457932 2.437074 2.874972 2.470136 1.347413 7 H 4.043765 2.702104 2.136675 3.485681 4.661525 8 H 1.088553 2.133585 3.471292 3.963524 3.394467 9 H 2.130085 1.090757 2.188101 3.498750 3.922269 10 C 3.675521 2.442288 1.343416 2.485310 3.778776 11 C 4.218752 3.779871 2.486080 1.343481 2.441820 12 H 3.443071 3.922068 3.497606 2.186904 1.090560 13 H 2.183422 3.392601 3.962459 3.471594 2.134634 14 H 4.879200 4.663757 3.487039 2.137945 2.703389 15 H 4.601072 3.452882 2.141159 2.770354 4.218016 16 H 4.919252 4.219080 2.770944 2.141002 3.452534 17 S 3.692661 3.766737 3.568516 3.283844 3.165136 18 O 4.759371 4.693895 4.074365 3.456984 3.561929 19 O 3.396930 3.268016 3.412948 3.719005 3.790651 6 7 8 9 10 6 C 0.000000 7 H 4.875879 0.000000 8 H 2.184563 4.763775 0.000000 9 H 3.441258 2.437871 2.492551 0.000000 10 C 4.217119 1.080245 4.572999 2.638612 0.000000 11 C 3.675227 4.022361 5.304976 4.657857 2.942317 12 H 2.131609 5.610765 4.307616 5.012664 4.655714 13 H 1.088954 5.934499 2.458580 4.304994 5.303706 14 H 4.045560 5.102276 5.937763 5.613809 4.022145 15 H 4.917769 1.801012 5.560473 3.718879 1.080288 16 H 4.600701 3.723730 6.002115 4.923044 2.700928 17 S 3.383386 4.948391 4.360935 4.475292 4.327443 18 O 4.218406 5.405882 5.565184 5.461687 4.639933 19 O 3.660088 4.342580 3.888428 3.674010 4.012110 11 12 13 14 15 11 C 0.000000 12 H 2.636346 0.000000 13 H 4.573433 2.495636 0.000000 14 H 1.080411 2.437188 4.766504 0.000000 15 H 2.701155 4.920691 6.001155 3.723043 0.000000 16 H 1.080590 3.716901 5.560874 1.800767 2.084985 17 S 3.920314 3.564006 3.914205 4.276374 4.710927 18 O 3.588178 3.653034 4.772575 3.715179 4.703693 19 O 4.574249 4.481908 4.271349 5.181598 4.601948 16 17 18 19 16 H 0.000000 17 S 4.517832 0.000000 18 O 4.080011 1.407553 0.000000 19 O 5.019341 1.407233 2.626518 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): 1.2085157 0.8369138 0.7572520 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 334.1328925927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000568 0.000140 0.000424 Rot= 1.000000 -0.000030 0.000030 -0.000020 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117711661275E-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=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327819 0.000065186 0.000255061 2 6 -0.000255543 0.000058819 0.000196001 3 6 -0.000199257 0.000050963 0.000143951 4 6 -0.000232907 0.000050664 0.000170117 5 6 -0.000339415 0.000062493 0.000256172 6 6 -0.000366379 0.000071767 0.000283805 7 1 -0.000008098 0.000004033 0.000006483 8 1 -0.000031390 0.000004920 0.000024311 9 1 -0.000020460 0.000004946 0.000015970 10 6 -0.000119154 0.000048612 0.000089980 11 6 -0.000166268 0.000040642 0.000104936 12 1 -0.000031553 0.000005423 0.000023920 13 1 -0.000036248 0.000006075 0.000027551 14 1 -0.000016290 0.000003235 0.000010122 15 1 -0.000006214 0.000004494 0.000004639 16 1 -0.000005546 0.000003660 0.000004046 17 16 0.001092743 -0.000217965 -0.000894422 18 8 0.000294725 -0.000068119 -0.000090062 19 8 0.000775072 -0.000199847 -0.000632583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092743 RMS 0.000267904 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003183316 at pt 143 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.06748 # 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 -0.660187 2.119353 0.735435 2 6 0 -1.466452 1.536881 -0.172819 3 6 0 -1.691668 0.080720 -0.204253 4 6 0 -1.025681 -0.731380 0.848518 5 6 0 -0.141679 -0.018554 1.787718 6 6 0 0.026574 1.317438 1.740874 7 1 0 -2.942147 0.118002 -1.936412 8 1 0 -0.490317 3.194483 0.750032 9 1 0 -1.979377 2.122293 -0.936978 10 6 0 -2.459751 -0.462252 -1.163424 11 6 0 -1.204616 -2.057655 0.966438 12 1 0 0.358715 -0.631157 2.538448 13 1 0 0.669736 1.843206 2.444925 14 1 0 -0.717987 -2.658895 1.720738 15 1 0 -2.655302 -1.521319 -1.247996 16 1 0 -1.841920 -2.637138 0.313976 17 16 0 1.849565 -0.214867 -0.700121 18 8 0 2.010024 -1.608829 -0.590958 19 8 0 1.367350 0.710231 -1.644304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346946 0.000000 3 C 2.470423 1.473809 0.000000 4 C 2.876292 2.526344 1.487069 0.000000 5 C 2.438605 2.831626 2.525920 1.473661 0.000000 6 C 1.457949 2.437110 2.874952 2.470060 1.347360 7 H 4.043701 2.702064 2.136694 3.485703 4.661589 8 H 1.088564 2.133574 3.471227 3.963422 3.394399 9 H 2.130080 1.090752 2.188077 3.498712 3.922286 10 C 3.675430 2.442227 1.343421 2.485337 3.778832 11 C 4.218669 3.779835 2.486039 1.343476 2.441776 12 H 3.443011 3.922065 3.497607 2.186884 1.090538 13 H 2.183416 3.392598 3.962415 3.471520 2.134588 14 H 4.879121 4.663721 3.486996 2.137933 2.703335 15 H 4.600976 3.452819 2.141149 2.770386 4.218076 16 H 4.919179 4.219049 2.770901 2.141003 3.452494 17 S 3.715947 3.787167 3.587977 3.306373 3.192637 18 O 4.773750 4.707039 4.087376 3.472392 3.580070 19 O 3.429240 3.298341 3.439131 3.744196 3.819303 6 7 8 9 10 6 C 0.000000 7 H 4.875898 0.000000 8 H 2.184546 4.763736 0.000000 9 H 3.441297 2.437821 2.492568 0.000000 10 C 4.217115 1.080236 4.572930 2.638543 0.000000 11 C 3.675165 4.022317 5.304904 4.657812 2.942276 12 H 2.131541 5.610820 4.307529 5.012659 4.655764 13 H 1.088934 5.934487 2.458523 4.304993 5.303679 14 H 4.045492 5.102234 5.937688 5.613762 4.022111 15 H 4.917758 1.800992 5.560401 3.718806 1.080285 16 H 4.600650 3.723646 6.002064 4.923003 2.700843 17 S 3.410236 4.959810 4.381970 4.492128 4.341204 18 O 4.234921 5.414442 5.578689 5.473237 4.649865 19 O 3.691316 4.359797 3.918581 3.700651 4.031460 11 12 13 14 15 11 C 0.000000 12 H 2.636307 0.000000 13 H 4.573384 2.495587 0.000000 14 H 1.080401 2.437142 4.766460 0.000000 15 H 2.701086 4.920757 6.001131 3.722989 0.000000 16 H 1.080585 3.716858 5.560831 1.800744 2.084801 17 S 3.937169 3.589464 3.939413 4.292569 4.722373 18 O 3.600116 3.670946 4.788477 3.726744 4.712178 19 O 4.592622 4.506893 4.300243 5.198380 4.617208 16 17 18 19 16 H 0.000000 17 S 4.530214 0.000000 18 O 4.088251 1.407407 0.000000 19 O 5.033801 1.407061 2.626901 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): 1.2068523 0.8285239 0.7510977 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 333.6775584175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000567 0.000135 0.000432 Rot= 1.000000 -0.000027 0.000035 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119082131710E-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=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.92D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-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 -0.000293209 0.000056624 0.000231563 2 6 -0.000216522 0.000051526 0.000171042 3 6 -0.000179675 0.000045442 0.000133345 4 6 -0.000220000 0.000045786 0.000163841 5 6 -0.000331144 0.000057335 0.000252135 6 6 -0.000349738 0.000066100 0.000274294 7 1 -0.000007077 0.000003631 0.000006053 8 1 -0.000027360 0.000004368 0.000021528 9 1 -0.000015694 0.000004174 0.000012861 10 6 -0.000112831 0.000044632 0.000087449 11 6 -0.000155914 0.000036431 0.000099586 12 1 -0.000032109 0.000005210 0.000024152 13 1 -0.000035545 0.000005502 0.000026799 14 1 -0.000015936 0.000002933 0.000009875 15 1 -0.000007134 0.000003939 0.000005354 16 1 -0.000004009 0.000003622 0.000003713 17 16 0.001021698 -0.000195645 -0.000840649 18 8 0.000278224 -0.000055645 -0.000095227 19 8 0.000703976 -0.000185964 -0.000587716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021698 RMS 0.000249467 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003364337 at pt 143 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.37256 # 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 -0.669065 2.121069 0.742520 2 6 0 -1.472890 1.538397 -0.167735 3 6 0 -1.697102 0.082134 -0.200085 4 6 0 -1.032567 -0.729902 0.853638 5 6 0 -0.152191 -0.016651 1.795879 6 6 0 0.015597 1.319369 1.749581 7 1 0 -2.944772 0.119333 -1.934293 8 1 0 -0.500044 3.196330 0.757965 9 1 0 -1.984720 2.123745 -0.932672 10 6 0 -2.463330 -0.460903 -1.160710 11 6 0 -1.209454 -2.056622 0.969581 12 1 0 0.346684 -0.629103 2.547713 13 1 0 0.656586 1.845390 2.455393 14 1 0 -0.723919 -2.657819 1.724604 15 1 0 -2.658265 -1.520033 -1.245890 16 1 0 -1.843899 -2.636523 0.314716 17 16 0 1.861469 -0.216875 -0.709947 18 8 0 2.016647 -1.610683 -0.593210 19 8 0 1.383489 0.706093 -1.658127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346923 0.000000 3 C 2.470348 1.473778 0.000000 4 C 2.876198 2.526315 1.487058 0.000000 5 C 2.438559 2.831643 2.525942 1.473638 0.000000 6 C 1.457964 2.437143 2.874941 2.469995 1.347311 7 H 4.043651 2.702019 2.136712 3.485726 4.661672 8 H 1.088574 2.133562 3.471170 3.963336 3.394336 9 H 2.130075 1.090748 2.188054 3.498685 3.922302 10 C 3.675357 2.442166 1.343426 2.485365 3.778908 11 C 4.218611 3.779821 2.486000 1.343472 2.441732 12 H 3.442951 3.922061 3.497615 2.186866 1.090517 13 H 2.183411 3.392596 3.962383 3.471453 2.134543 14 H 4.879064 4.663704 3.486956 2.137922 2.703280 15 H 4.600903 3.452757 2.141140 2.770418 4.218166 16 H 4.919139 4.219048 2.770860 2.141004 3.452456 17 S 3.738883 3.806957 3.607325 3.329180 3.220882 18 O 4.787818 4.719598 4.100257 3.488101 3.598964 19 O 3.460960 3.327597 3.464860 3.769399 3.848485 6 7 8 9 10 6 C 0.000000 7 H 4.875941 0.000000 8 H 2.184530 4.763702 0.000000 9 H 3.441332 2.437747 2.492579 0.000000 10 C 4.217137 1.080227 4.572872 2.638461 0.000000 11 C 3.675114 4.022262 5.304861 4.657797 2.942221 12 H 2.131473 5.610901 4.307445 5.012653 4.655842 13 H 1.088914 5.934508 2.458474 4.304992 5.303684 14 H 4.045434 5.102185 5.937641 5.613742 4.022068 15 H 4.917783 1.800974 5.560344 3.718721 1.080283 16 H 4.600613 3.723534 6.002049 4.923003 2.700722 17 S 3.437523 4.971118 4.402440 4.507913 4.355069 18 O 4.251833 5.422834 5.591671 5.483806 4.659854 19 O 3.722864 4.376574 3.947971 3.725702 4.050595 11 12 13 14 15 11 C 0.000000 12 H 2.636261 0.000000 13 H 4.573340 2.495532 0.000000 14 H 1.080390 2.437086 4.766418 0.000000 15 H 2.700980 4.920863 6.001150 3.722914 0.000000 16 H 1.080580 3.716808 5.560797 1.800720 2.084522 17 S 3.954245 3.616193 3.965356 4.309232 4.734285 18 O 3.612327 3.690213 4.805017 3.738911 4.721123 19 O 4.610944 4.532858 4.329830 5.215357 4.632640 16 17 18 19 16 H 0.000000 17 S 4.542508 0.000000 18 O 4.096400 1.407270 0.000000 19 O 5.047893 1.406905 2.627240 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): 1.2051777 0.8202411 0.7450080 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 333.2264178360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000565 0.000130 0.000439 Rot= 1.000000 -0.000024 0.000039 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120358292866E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261620 0.000048680 0.000210399 2 6 -0.000181355 0.000045073 0.000148945 3 6 -0.000161699 0.000040506 0.000123748 4 6 -0.000207684 0.000041309 0.000157944 5 6 -0.000323051 0.000052499 0.000247810 6 6 -0.000334174 0.000061030 0.000264970 7 1 -0.000006114 0.000003228 0.000005684 8 1 -0.000023690 0.000003820 0.000019067 9 1 -0.000011335 0.000003359 0.000010326 10 6 -0.000106622 0.000040918 0.000084897 11 6 -0.000145750 0.000032591 0.000094309 12 1 -0.000032661 0.000005095 0.000024132 13 1 -0.000034929 0.000004959 0.000025932 14 1 -0.000015553 0.000002662 0.000009550 15 1 -0.000007880 0.000003508 0.000005951 16 1 -0.000002462 0.000003677 0.000003491 17 16 0.000951743 -0.000174967 -0.000790126 18 8 0.000263222 -0.000044633 -0.000098964 19 8 0.000641612 -0.000173314 -0.000548067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951743 RMS 0.000232450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003632858 at pt 191 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.67765 # 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 -0.677537 2.122678 0.749431 2 6 0 -1.478665 1.539790 -0.163028 3 6 0 -1.702351 0.083487 -0.195955 4 6 0 -1.039547 -0.728466 0.858910 5 6 0 -0.163165 -0.014758 1.804490 6 6 0 0.004362 1.321263 1.758610 7 1 0 -2.947227 0.120625 -1.932193 8 1 0 -0.509059 3.198025 0.765498 9 1 0 -1.988852 2.125013 -0.929154 10 6 0 -2.466944 -0.459576 -1.157875 11 6 0 -1.214291 -2.055647 0.972775 12 1 0 0.333727 -0.627005 2.557773 13 1 0 0.642887 1.847556 2.466421 14 1 0 -0.730063 -2.656784 1.728669 15 1 0 -2.661673 -1.518715 -1.243377 16 1 0 -1.845567 -2.636000 0.315259 17 16 0 1.873332 -0.218774 -0.719850 18 8 0 2.023370 -1.612378 -0.595706 19 8 0 1.399289 0.701954 -1.671969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346903 0.000000 3 C 2.470283 1.473750 0.000000 4 C 2.876118 2.526295 1.487049 0.000000 5 C 2.438516 2.831658 2.525969 1.473616 0.000000 6 C 1.457976 2.437174 2.874940 2.469939 1.347265 7 H 4.043614 2.701971 2.136731 3.485749 4.661773 8 H 1.088584 2.133551 3.471121 3.963265 3.394278 9 H 2.130071 1.090745 2.188034 3.498670 3.922316 10 C 3.675300 2.442106 1.343432 2.485394 3.779003 11 C 4.218576 3.779829 2.485966 1.343470 2.441688 12 H 3.442893 3.922056 3.497632 2.186850 1.090497 13 H 2.183407 3.392596 3.962364 3.471393 2.134500 14 H 4.879029 4.663706 3.486919 2.137914 2.703224 15 H 4.600851 3.452697 2.141132 2.770451 4.218284 16 H 4.919128 4.219076 2.770823 2.141007 3.452418 17 S 3.761398 3.826027 3.626477 3.352183 3.249805 18 O 4.801555 4.731556 4.112998 3.504093 3.618600 19 O 3.492111 3.355814 3.490170 3.794650 3.878234 6 7 8 9 10 6 C 0.000000 7 H 4.876006 0.000000 8 H 2.184516 4.763674 0.000000 9 H 3.441365 2.437650 2.492586 0.000000 10 C 4.217182 1.080219 4.572824 2.638368 0.000000 11 C 3.675075 4.022196 5.304846 4.657810 2.942151 12 H 2.131406 5.611007 4.307365 5.012647 4.655946 13 H 1.088896 5.934561 2.458432 4.304993 5.303719 14 H 4.045385 5.102130 5.937620 5.613747 4.022016 15 H 4.917840 1.800957 5.560303 3.718626 1.080280 16 H 4.600591 3.723396 6.002068 4.923042 2.700566 17 S 3.465187 4.982243 4.422280 4.522566 4.368963 18 O 4.269127 5.431053 5.604110 5.493378 4.669894 19 O 3.754761 4.392933 3.976607 3.749182 4.069545 11 12 13 14 15 11 C 0.000000 12 H 2.636209 0.000000 13 H 4.573301 2.495471 0.000000 14 H 1.080379 2.437020 4.766377 0.000000 15 H 2.700841 4.921007 6.001209 3.722819 0.000000 16 H 1.080577 3.716753 5.560771 1.800697 2.084155 17 S 3.971460 3.644152 3.991996 4.326292 4.746598 18 O 3.624786 3.710832 4.822188 3.751653 4.730527 19 O 4.629237 4.559854 4.360140 5.232552 4.648276 16 17 18 19 16 H 0.000000 17 S 4.554628 0.000000 18 O 4.104429 1.407144 0.000000 19 O 5.061630 1.406764 2.627537 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): 1.2034933 0.8120768 0.7389923 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 332.7798240071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000562 0.000124 0.000446 Rot= 1.000000 -0.000022 0.000043 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121548605707E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.83D-09 Max=2.31D-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 -0.000232862 0.000041290 0.000191401 2 6 -0.000149766 0.000039362 0.000129455 3 6 -0.000145178 0.000036114 0.000115003 4 6 -0.000195796 0.000037203 0.000152252 5 6 -0.000314808 0.000047960 0.000242932 6 6 -0.000319468 0.000056519 0.000255603 7 1 -0.000005220 0.000002827 0.000005378 8 1 -0.000020362 0.000003257 0.000016907 9 1 -0.000007345 0.000002485 0.000008328 10 6 -0.000100567 0.000037477 0.000082307 11 6 -0.000135806 0.000029119 0.000089110 12 1 -0.000033169 0.000005077 0.000023821 13 1 -0.000034385 0.000004443 0.000024934 14 1 -0.000015149 0.000002427 0.000009157 15 1 -0.000008457 0.000003205 0.000006434 16 1 -0.000000934 0.000003820 0.000003394 17 16 0.000882643 -0.000155680 -0.000742202 18 8 0.000249605 -0.000035009 -0.000101456 19 8 0.000587025 -0.000161893 -0.000512759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882643 RMS 0.000216631 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004030507 at pt 191 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.98274 # 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 -0.685590 2.124180 0.756170 2 6 0 -1.483772 1.541058 -0.158693 3 6 0 -1.707403 0.084777 -0.191863 4 6 0 -1.046606 -0.727073 0.864326 5 6 0 -0.174591 -0.012878 1.813537 6 6 0 -0.007119 1.323119 1.767951 7 1 0 -2.949505 0.121877 -1.930110 8 1 0 -0.517352 3.199567 0.772635 9 1 0 -1.991771 2.126097 -0.926409 10 6 0 -2.470582 -0.458272 -1.154923 11 6 0 -1.219103 -2.054733 0.976010 12 1 0 0.319856 -0.624865 2.568612 13 1 0 0.628648 1.849703 2.477999 14 1 0 -0.736393 -2.655792 1.732920 15 1 0 -2.665514 -1.517369 -1.240465 16 1 0 -1.846898 -2.635571 0.315601 17 16 0 1.885084 -0.220564 -0.729806 18 8 0 2.030203 -1.613908 -0.598432 19 8 0 1.414795 0.697815 -1.685862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346885 0.000000 3 C 2.470229 1.473725 0.000000 4 C 2.876052 2.526282 1.487041 0.000000 5 C 2.438475 2.831671 2.526000 1.473597 0.000000 6 C 1.457986 2.437203 2.874949 2.469891 1.347224 7 H 4.043591 2.701919 2.136749 3.485774 4.661888 8 H 1.088593 2.133540 3.471080 3.963209 3.394225 9 H 2.130067 1.090744 2.188015 3.498664 3.922329 10 C 3.675259 2.442046 1.343439 2.485423 3.779114 11 C 4.218563 3.779856 2.485934 1.343468 2.441645 12 H 3.442835 3.922051 3.497655 2.186836 1.090479 13 H 2.183404 3.392598 3.962355 3.471339 2.134458 14 H 4.879012 4.663725 3.486886 2.137907 2.703168 15 H 4.600818 3.452640 2.141125 2.770483 4.218426 16 H 4.919143 4.219129 2.770789 2.141011 3.452382 17 S 3.783426 3.844303 3.645350 3.375294 3.279327 18 O 4.814954 4.742911 4.125595 3.520354 3.638957 19 O 3.522734 3.383045 3.515106 3.819981 3.908583 6 7 8 9 10 6 C 0.000000 7 H 4.876093 0.000000 8 H 2.184503 4.763652 0.000000 9 H 3.441395 2.437533 2.492589 0.000000 10 C 4.217250 1.080211 4.572786 2.638265 0.000000 11 C 3.675045 4.022121 5.304855 4.657849 2.942067 12 H 2.131340 5.611136 4.307288 5.012642 4.656071 13 H 1.088879 5.934643 2.458397 4.304995 5.303781 14 H 4.045343 5.102069 5.937623 5.613775 4.021958 15 H 4.917927 1.800941 5.560275 3.718522 1.080279 16 H 4.600580 3.723236 6.002117 4.923115 2.700380 17 S 3.493162 4.993120 4.441433 4.536020 4.382813 18 O 4.286791 5.439100 5.615996 5.501953 4.679983 19 O 3.787040 4.408908 4.004518 3.771134 4.088347 11 12 13 14 15 11 C 0.000000 12 H 2.636152 0.000000 13 H 4.573267 2.495406 0.000000 14 H 1.080368 2.436946 4.766337 0.000000 15 H 2.700672 4.921185 6.001304 3.722706 0.000000 16 H 1.080574 3.716694 5.560753 1.800673 2.083711 17 S 3.988729 3.673276 4.019285 4.343673 4.759245 18 O 3.637470 3.732782 4.839978 3.764941 4.740389 19 O 4.647526 4.587910 4.391197 5.249987 4.664154 16 17 18 19 16 H 0.000000 17 S 4.566488 0.000000 18 O 4.112318 1.407027 0.000000 19 O 5.075032 1.406639 2.627793 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): 1.2018027 0.8040408 0.7330584 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 332.3380854381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000557 0.000119 0.000452 Rot= 1.000000 -0.000020 0.000047 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122660179587E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.33D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-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 -0.000206720 0.000034412 0.000174343 2 6 -0.000121506 0.000034302 0.000112344 3 6 -0.000129981 0.000032231 0.000106960 4 6 -0.000184229 0.000033449 0.000146665 5 6 -0.000306205 0.000043689 0.000237314 6 6 -0.000305407 0.000052515 0.000246022 7 1 -0.000004394 0.000002429 0.000005129 8 1 -0.000017359 0.000002670 0.000015029 9 1 -0.000003707 0.000001549 0.000006832 10 6 -0.000094676 0.000034299 0.000079666 11 6 -0.000126096 0.000026001 0.000083989 12 1 -0.000033606 0.000005153 0.000023206 13 1 -0.000033879 0.000003947 0.000023785 14 1 -0.000014718 0.000002224 0.000008696 15 1 -0.000008885 0.000003038 0.000006814 16 1 0.000000561 0.000004042 0.000003415 17 16 0.000814313 -0.000137580 -0.000696324 18 8 0.000237247 -0.000026726 -0.000102869 19 8 0.000539250 -0.000151642 -0.000481016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814313 RMS 0.000201819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004657420 at pt 25 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 11.28783 # 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 -0.693222 2.125574 0.762741 2 6 0 -1.488208 1.542203 -0.154718 3 6 0 -1.712251 0.086006 -0.187811 4 6 0 -1.053726 -0.725727 0.869878 5 6 0 -0.186450 -0.011011 1.823002 6 6 0 -0.018835 1.324935 1.777594 7 1 0 -2.951603 0.123092 -1.928043 8 1 0 -0.524924 3.200958 0.779390 9 1 0 -1.993488 2.127001 -0.924410 10 6 0 -2.474234 -0.456989 -1.151856 11 6 0 -1.223868 -2.053880 0.979278 12 1 0 0.305088 -0.622687 2.580201 13 1 0 0.613881 1.851830 2.490108 14 1 0 -0.742882 -2.654847 1.737342 15 1 0 -2.669770 -1.515992 -1.237167 16 1 0 -1.847871 -2.635234 0.315740 17 16 0 1.896656 -0.222244 -0.739786 18 8 0 2.037158 -1.615272 -0.601379 19 8 0 1.430060 0.693676 -1.699839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 2.470184 1.473703 0.000000 4 C 2.875997 2.526277 1.487034 0.000000 5 C 2.438436 2.831683 2.526035 1.473579 0.000000 6 C 1.457994 2.437231 2.874964 2.469851 1.347185 7 H 4.043580 2.701866 2.136768 3.485798 4.662016 8 H 1.088601 2.133529 3.471045 3.963165 3.394177 9 H 2.130064 1.090744 2.187998 3.498668 3.922341 10 C 3.675231 2.441987 1.343445 2.485452 3.779238 11 C 4.218567 3.779898 2.485905 1.343468 2.441602 12 H 3.442778 3.922046 3.497684 2.186825 1.090462 13 H 2.183403 3.392602 3.962357 3.471291 2.134417 14 H 4.879010 4.663757 3.486856 2.137901 2.703113 15 H 4.600802 3.452585 2.141119 2.770515 4.218588 16 H 4.919179 4.219202 2.770759 2.141017 3.452348 17 S 3.804906 3.861721 3.663865 3.398422 3.309356 18 O 4.828015 4.753668 4.138049 3.536870 3.660015 19 O 3.552880 3.409353 3.539719 3.845432 3.939556 6 7 8 9 10 6 C 0.000000 7 H 4.876197 0.000000 8 H 2.184491 4.763636 0.000000 9 H 3.441423 2.437399 2.492589 0.000000 10 C 4.217335 1.080204 4.572757 2.638154 0.000000 11 C 3.675024 4.022038 5.304885 4.657908 2.941974 12 H 2.131275 5.611283 4.307215 5.012638 4.656216 13 H 1.088863 5.934751 2.458369 4.304999 5.303867 14 H 4.045309 5.102004 5.937645 5.613823 4.021894 15 H 4.918039 1.800927 5.560260 3.718410 1.080278 16 H 4.600579 3.723057 6.002192 4.923217 2.700171 17 S 3.521374 5.003682 4.459850 4.548216 4.396543 18 O 4.304816 5.446989 5.627332 5.509543 4.690128 19 O 3.819728 4.424547 4.031749 3.791621 4.107046 11 12 13 14 15 11 C 0.000000 12 H 2.636091 0.000000 13 H 4.573237 2.495336 0.000000 14 H 1.080357 2.436868 4.766298 0.000000 15 H 2.700479 4.921390 6.001431 3.722579 0.000000 16 H 1.080572 3.716634 5.560741 1.800650 2.083205 17 S 4.005964 3.703480 4.047161 4.361293 4.772151 18 O 3.650362 3.756028 4.858375 3.778750 4.750711 19 O 4.665841 4.617047 4.423022 5.267684 4.680310 16 17 18 19 16 H 0.000000 17 S 4.578006 0.000000 18 O 4.120058 1.406920 0.000000 19 O 5.088127 1.406529 2.628008 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): 1.2001114 0.7961412 0.7272126 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 331.9014602380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000552 0.000113 0.000458 Rot= 1.000000 -0.000017 0.000051 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123698939080E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-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 -0.000182978 0.000027997 0.000159018 2 6 -0.000096343 0.000029829 0.000097394 3 6 -0.000116011 0.000028814 0.000099521 4 6 -0.000172919 0.000030011 0.000141090 5 6 -0.000297112 0.000039675 0.000230883 6 6 -0.000291798 0.000048968 0.000236084 7 1 -0.000003638 0.000002033 0.000004928 8 1 -0.000014655 0.000002056 0.000013406 9 1 -0.000000397 0.000000552 0.000005794 10 6 -0.000088953 0.000031384 0.000076956 11 6 -0.000116613 0.000023225 0.000078929 12 1 -0.000033944 0.000005313 0.000022286 13 1 -0.000033394 0.000003474 0.000022483 14 1 -0.000014265 0.000002051 0.000008175 15 1 -0.000009166 0.000002999 0.000007096 16 1 0.000002008 0.000004338 0.000003548 17 16 0.000746753 -0.000120523 -0.000652116 18 8 0.000226034 -0.000019702 -0.000103353 19 8 0.000497390 -0.000142492 -0.000452122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746753 RMS 0.000187863 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005548426 at pt 34 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 11.59292 # 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 -0.700431 2.126861 0.769148 2 6 0 -1.491981 1.543225 -0.151088 3 6 0 -1.716888 0.087173 -0.183799 4 6 0 -1.060893 -0.724427 0.875553 5 6 0 -0.198722 -0.009161 1.832863 6 6 0 -0.030772 1.326710 1.787522 7 1 0 -2.953522 0.124273 -1.925987 8 1 0 -0.531780 3.202199 0.785778 9 1 0 -1.994023 2.127728 -0.923122 10 6 0 -2.477894 -0.455726 -1.148680 11 6 0 -1.228566 -2.053088 0.982570 12 1 0 0.289453 -0.620473 2.592505 13 1 0 0.598601 1.853938 2.502723 14 1 0 -0.749499 -2.653948 1.741917 15 1 0 -2.674424 -1.514584 -1.233498 16 1 0 -1.848470 -2.634988 0.315679 17 16 0 1.907981 -0.223815 -0.749763 18 8 0 2.044250 -1.616471 -0.604538 19 8 0 1.445140 0.689536 -1.713933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346855 0.000000 3 C 2.470146 1.473683 0.000000 4 C 2.875952 2.526277 1.487028 0.000000 5 C 2.438399 2.831693 2.526071 1.473562 0.000000 6 C 1.458002 2.437257 2.874987 2.469818 1.347151 7 H 4.043579 2.701812 2.136786 3.485823 4.662153 8 H 1.088610 2.133518 3.471016 3.963131 3.394134 9 H 2.130061 1.090745 2.187982 3.498679 3.922353 10 C 3.675214 2.441929 1.343452 2.485480 3.779370 11 C 4.218584 3.779952 2.485879 1.343469 2.441560 12 H 3.442724 3.922041 3.497718 2.186816 1.090447 13 H 2.183404 3.392608 3.962367 3.471248 2.134379 14 H 4.879019 4.663798 3.486828 2.137897 2.703059 15 H 4.600801 3.452532 2.141114 2.770547 4.218764 16 H 4.919232 4.219292 2.770732 2.141024 3.452316 17 S 3.825778 3.878219 3.681943 3.421473 3.339795 18 O 4.840746 4.763846 4.150371 3.553635 3.681751 19 O 3.582607 3.434815 3.564067 3.871037 3.971174 6 7 8 9 10 6 C 0.000000 7 H 4.876317 0.000000 8 H 2.184481 4.763626 0.000000 9 H 3.441449 2.437254 2.492585 0.000000 10 C 4.217436 1.080198 4.572735 2.638038 0.000000 11 C 3.675010 4.021949 5.304930 4.657984 2.941872 12 H 2.131212 5.611444 4.307146 5.012635 4.656373 13 H 1.088849 5.934879 2.458347 4.305006 5.303971 14 H 4.045280 5.101936 5.937682 5.613885 4.021826 15 H 4.918172 1.800914 5.560256 3.718295 1.080277 16 H 4.600587 3.722865 6.002285 4.923340 2.699945 17 S 3.549748 5.013868 4.477487 4.559105 4.410081 18 O 4.323192 5.454735 5.638128 5.516174 4.700341 19 O 3.852856 4.439900 4.058355 3.810725 4.125692 11 12 13 14 15 11 C 0.000000 12 H 2.636031 0.000000 13 H 4.573211 2.495264 0.000000 14 H 1.080345 2.436789 4.766260 0.000000 15 H 2.700268 4.921615 6.001582 3.722443 0.000000 16 H 1.080570 3.716574 5.560735 1.800626 2.082655 17 S 4.023076 3.734665 4.075561 4.379066 4.785240 18 O 3.663451 3.780530 4.877367 3.793052 4.761497 19 O 4.684210 4.647273 4.455631 5.285663 4.696784 16 17 18 19 16 H 0.000000 17 S 4.589100 0.000000 18 O 4.127644 1.406822 0.000000 19 O 5.100946 1.406433 2.628185 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): 1.1984258 0.7883848 0.7214595 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 331.4701566572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000546 0.000108 0.000464 Rot= 1.000000 -0.000015 0.000054 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124669828775E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=9.30D-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 -0.000161417 0.000022013 0.000145234 2 6 -0.000074044 0.000025864 0.000084386 3 6 -0.000103180 0.000025831 0.000092597 4 6 -0.000161823 0.000026860 0.000135483 5 6 -0.000287473 0.000035899 0.000223622 6 6 -0.000278504 0.000045841 0.000225710 7 1 -0.000002949 0.000001647 0.000004769 8 1 -0.000012228 0.000001416 0.000012014 9 1 0.000002592 -0.000000495 0.000005173 10 6 -0.000083383 0.000028715 0.000074159 11 6 -0.000107360 0.000020777 0.000073918 12 1 -0.000034179 0.000005549 0.000021082 13 1 -0.000032907 0.000003022 0.000021031 14 1 -0.000013784 0.000001906 0.000007596 15 1 -0.000009316 0.000003081 0.000007291 16 1 0.000003397 0.000004698 0.000003786 17 16 0.000680109 -0.000104377 -0.000609376 18 8 0.000215835 -0.000013854 -0.000103042 19 8 0.000460611 -0.000134394 -0.000425433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680109 RMS 0.000174652 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006742482 at pt 51 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 11.89801 # 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 -0.707220 2.128043 0.775400 2 6 0 -1.495100 1.544128 -0.147788 3 6 0 -1.721311 0.088281 -0.179828 4 6 0 -1.068088 -0.723173 0.881341 5 6 0 -0.211385 -0.007326 1.843092 6 6 0 -0.042918 1.328446 1.797718 7 1 0 -2.955262 0.125424 -1.923938 8 1 0 -0.537933 3.203293 0.791820 9 1 0 -1.993403 2.128281 -0.922506 10 6 0 -2.481552 -0.454480 -1.145398 11 6 0 -1.233174 -2.052357 0.985877 12 1 0 0.272982 -0.618226 2.605480 13 1 0 0.582829 1.856027 2.515814 14 1 0 -0.756214 -2.653097 1.746629 15 1 0 -2.679457 -1.513142 -1.229473 16 1 0 -1.848677 -2.634829 0.315420 17 16 0 1.918989 -0.225277 -0.759707 18 8 0 2.051500 -1.617504 -0.607901 19 8 0 1.460094 0.685390 -1.728173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346843 0.000000 3 C 2.470116 1.473665 0.000000 4 C 2.875914 2.526282 1.487023 0.000000 5 C 2.438365 2.831702 2.526108 1.473547 0.000000 6 C 1.458008 2.437282 2.875014 2.469790 1.347119 7 H 4.043588 2.701760 2.136805 3.485848 4.662296 8 H 1.088618 2.133508 3.470991 3.963106 3.394095 9 H 2.130059 1.090747 2.187969 3.498695 3.922364 10 C 3.675207 2.441874 1.343459 2.485508 3.779508 11 C 4.218611 3.780014 2.485855 1.343470 2.441520 12 H 3.442671 3.922036 3.497756 2.186809 1.090433 13 H 2.183406 3.392616 3.962383 3.471211 2.134343 14 H 4.879036 4.663847 3.486804 2.137895 2.703007 15 H 4.600811 3.452484 2.141110 2.770577 4.218947 16 H 4.919295 4.219391 2.770708 2.141032 3.452286 17 S 3.845991 3.893744 3.699508 3.444354 3.370544 18 O 4.853162 4.773467 4.162577 3.570645 3.704145 19 O 3.611976 3.459511 3.588209 3.896834 4.003453 6 7 8 9 10 6 C 0.000000 7 H 4.876447 0.000000 8 H 2.184473 4.763622 0.000000 9 H 3.441475 2.437104 2.492580 0.000000 10 C 4.217546 1.080192 4.572720 2.637921 0.000000 11 C 3.675001 4.021858 5.304986 4.658070 2.941767 12 H 2.131151 5.611613 4.307081 5.012633 4.656539 13 H 1.088836 5.935022 2.458331 4.305014 5.304088 14 H 4.045255 5.101868 5.937728 5.613956 4.021757 15 H 4.918318 1.800902 5.560261 3.718180 1.080277 16 H 4.600601 3.722667 6.002389 4.923477 2.699712 17 S 3.578206 5.023619 4.494307 4.568649 4.423353 18 O 4.341913 5.462363 5.648403 5.521877 4.710636 19 O 3.886447 4.455025 4.084398 3.828534 4.144334 11 12 13 14 15 11 C 0.000000 12 H 2.635973 0.000000 13 H 4.573188 2.495190 0.000000 14 H 1.080335 2.436713 4.766224 0.000000 15 H 2.700049 4.921853 6.001749 3.722304 0.000000 16 H 1.080570 3.716518 5.560733 1.800602 2.082084 17 S 4.039978 3.766727 4.104412 4.396902 4.798436 18 O 3.676725 3.806245 4.896939 3.807824 4.772756 19 O 4.702660 4.678589 4.489033 5.303938 4.713611 16 17 18 19 16 H 0.000000 17 S 4.599691 0.000000 18 O 4.135076 1.406734 0.000000 19 O 5.113520 1.406351 2.628324 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): 1.1967539 0.7807766 0.7158032 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 331.0443496039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000539 0.000102 0.000469 Rot= 1.000000 -0.000014 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125577032881E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-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=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141849 0.000016439 0.000132811 2 6 -0.000054393 0.000022360 0.000073133 3 6 -0.000091405 0.000023234 0.000086120 4 6 -0.000150944 0.000023978 0.000129841 5 6 -0.000277303 0.000032346 0.000215564 6 6 -0.000265433 0.000043088 0.000214893 7 1 -0.000002323 0.000001270 0.000004646 8 1 -0.000010055 0.000000755 0.000010825 9 1 0.000005274 -0.000001583 0.000004906 10 6 -0.000077969 0.000026288 0.000071282 11 6 -0.000098334 0.000018638 0.000068949 12 1 -0.000034298 0.000005851 0.000019615 13 1 -0.000032402 0.000002592 0.000019441 14 1 -0.000013275 0.000001786 0.000006971 15 1 -0.000009342 0.000003273 0.000007401 16 1 0.000004725 0.000005114 0.000004114 17 16 0.000614647 -0.000089043 -0.000568037 18 8 0.000206520 -0.000009092 -0.000102064 19 8 0.000428159 -0.000127293 -0.000400410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614647 RMS 0.000162116 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008275313 at pt 34 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 12.20310 # 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 -0.713595 2.129121 0.781503 2 6 0 -1.497577 1.544913 -0.144797 3 6 0 -1.725517 0.089331 -0.175897 4 6 0 -1.075298 -0.721965 0.887231 5 6 0 -0.224418 -0.005507 1.853664 6 6 0 -0.055256 1.330144 1.808162 7 1 0 -2.956827 0.126550 -1.921893 8 1 0 -0.543396 3.204241 0.797534 9 1 0 -1.991659 2.128663 -0.922522 10 6 0 -2.485203 -0.453247 -1.142016 11 6 0 -1.237672 -2.051685 0.989189 12 1 0 0.255706 -0.615946 2.619082 13 1 0 0.566585 1.858100 2.529350 14 1 0 -0.762996 -2.652294 1.751457 15 1 0 -2.684850 -1.511660 -1.225111 16 1 0 -1.848478 -2.634755 0.314966 17 16 0 1.929616 -0.226631 -0.769590 18 8 0 2.058930 -1.618375 -0.611463 19 8 0 1.474976 0.681232 -1.742584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346833 0.000000 3 C 2.470090 1.473650 0.000000 4 C 2.875883 2.526289 1.487019 0.000000 5 C 2.438332 2.831710 2.526145 1.473533 0.000000 6 C 1.458013 2.437306 2.875044 2.469767 1.347090 7 H 4.043604 2.701710 2.136823 3.485873 4.662438 8 H 1.088626 2.133499 3.470971 3.963087 3.394060 9 H 2.130058 1.090751 2.187957 3.498714 3.922376 10 C 3.675207 2.441822 1.343465 2.485534 3.779645 11 C 4.218641 3.780078 2.485833 1.343472 2.441484 12 H 3.442620 3.922032 3.497794 2.186806 1.090421 13 H 2.183411 3.392626 3.962403 3.471177 2.134308 14 H 4.879056 4.663897 3.486782 2.137894 2.702960 15 H 4.600829 3.452439 2.141107 2.770607 4.219132 16 H 4.919363 4.219495 2.770687 2.141041 3.452260 17 S 3.865491 3.908246 3.716490 3.466975 3.401503 18 O 4.865283 4.782563 4.174687 3.587899 3.727180 19 O 3.641049 3.483524 3.612203 3.922854 4.036403 6 7 8 9 10 6 C 0.000000 7 H 4.876583 0.000000 8 H 2.184466 4.763624 0.000000 9 H 3.441500 2.436955 2.492574 0.000000 10 C 4.217661 1.080187 4.572711 2.637806 0.000000 11 C 3.674995 4.021766 5.305046 4.658159 2.941661 12 H 2.131092 5.611785 4.307021 5.012632 4.656706 13 H 1.088824 5.935172 2.458321 4.305025 5.304212 14 H 4.045234 5.101801 5.937777 5.614029 4.021690 15 H 4.918471 1.800890 5.560273 3.718067 1.080278 16 H 4.600619 3.722470 6.002498 4.923619 2.699480 17 S 3.606670 5.032878 4.510272 4.576810 4.436291 18 O 4.360978 5.469900 5.658180 5.526691 4.721032 19 O 3.920522 4.469978 4.109939 3.845142 4.163020 11 12 13 14 15 11 C 0.000000 12 H 2.635920 0.000000 13 H 4.573167 2.495115 0.000000 14 H 1.080324 2.436646 4.766189 0.000000 15 H 2.699829 4.922092 6.001924 3.722167 0.000000 16 H 1.080570 3.716467 5.560735 1.800579 2.081514 17 S 4.056579 3.799557 4.133639 4.414712 4.811662 18 O 3.690180 3.833132 4.917081 3.823042 4.784495 19 O 4.721216 4.710989 4.523231 5.322522 4.730824 16 17 18 19 16 H 0.000000 17 S 4.609698 0.000000 18 O 4.142359 1.406655 0.000000 19 O 5.125878 1.406282 2.628427 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): 1.1951041 0.7733213 0.7102465 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 330.6241987415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000532 0.000097 0.000473 Rot= 1.000000 -0.000012 0.000061 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126424187826E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.84D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-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 -0.000124104 0.000011245 0.000121587 2 6 -0.000037169 0.000019264 0.000063435 3 6 -0.000080619 0.000020989 0.000080042 4 6 -0.000140288 0.000021340 0.000124162 5 6 -0.000266675 0.000029018 0.000206819 6 6 -0.000252550 0.000040683 0.000203659 7 1 -0.000001762 0.000000904 0.000004551 8 1 -0.000008110 0.000000076 0.000009814 9 1 0.000007669 -0.000002698 0.000004972 10 6 -0.000072709 0.000024080 0.000068325 11 6 -0.000089544 0.000016792 0.000064023 12 1 -0.000034307 0.000006212 0.000017914 13 1 -0.000031871 0.000002179 0.000017725 14 1 -0.000012745 0.000001687 0.000006307 15 1 -0.000009258 0.000003562 0.000007438 16 1 0.000005990 0.000005583 0.000004523 17 16 0.000550725 -0.000074490 -0.000528209 18 8 0.000197959 -0.000005296 -0.000100517 19 8 0.000399369 -0.000121127 -0.000376571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550725 RMS 0.000150222 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010177705 at pt 51 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 12.50819 # 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 -0.719559 2.130097 0.787463 2 6 0 -1.499426 1.545583 -0.142097 3 6 0 -1.729505 0.090326 -0.172005 4 6 0 -1.082507 -0.720801 0.893210 5 6 0 -0.237800 -0.003703 1.864551 6 6 0 -0.067774 1.331804 1.818833 7 1 0 -2.958222 0.127657 -1.919848 8 1 0 -0.548183 3.205047 0.802941 9 1 0 -1.988824 2.128875 -0.923127 10 6 0 -2.488839 -0.452023 -1.138537 11 6 0 -1.242037 -2.051070 0.992497 12 1 0 0.237659 -0.613632 2.633265 13 1 0 0.549889 1.860160 2.543296 14 1 0 -0.769813 -2.651537 1.756383 15 1 0 -2.690581 -1.510133 -1.220431 16 1 0 -1.847855 -2.634759 0.314321 17 16 0 1.939797 -0.227881 -0.779385 18 8 0 2.066562 -1.619089 -0.615219 19 8 0 1.489839 0.677057 -1.757186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346823 0.000000 3 C 2.470068 1.473636 0.000000 4 C 2.875854 2.526298 1.487016 0.000000 5 C 2.438301 2.831718 2.526180 1.473521 0.000000 6 C 1.458019 2.437330 2.875075 2.469748 1.347063 7 H 4.043626 2.701665 2.136842 3.485897 4.662577 8 H 1.088635 2.133490 3.470955 3.963072 3.394029 9 H 2.130059 1.090755 2.187947 3.498734 3.922387 10 C 3.675211 2.441773 1.343471 2.485560 3.779776 11 C 4.218670 3.780141 2.485813 1.343474 2.441450 12 H 3.442572 3.922029 3.497833 2.186806 1.090411 13 H 2.183418 3.392638 3.962425 3.471148 2.134276 14 H 4.879074 4.663945 3.486762 2.137893 2.702918 15 H 4.600852 3.452398 2.141105 2.770636 4.219310 16 H 4.919428 4.219595 2.770670 2.141052 3.452238 17 S 3.884232 3.921679 3.732820 3.489250 3.432576 18 O 4.877129 4.791165 4.186725 3.605401 3.750842 19 O 3.669879 3.506930 3.636101 3.949123 4.070031 6 7 8 9 10 6 C 0.000000 7 H 4.876720 0.000000 8 H 2.184461 4.763632 0.000000 9 H 3.441525 2.436814 2.492569 0.000000 10 C 4.217776 1.080182 4.572706 2.637698 0.000000 11 C 3.674991 4.021678 5.305104 4.658245 2.941560 12 H 2.131035 5.611952 4.306965 5.012633 4.656867 13 H 1.088813 5.935323 2.458317 4.305038 5.304334 14 H 4.045216 5.101738 5.937824 5.614099 4.021627 15 H 4.918623 1.800880 5.560290 3.717960 1.080279 16 H 4.600638 3.722280 6.002602 4.923755 2.699259 17 S 3.635065 5.041593 4.525351 4.583560 4.448826 18 O 4.380385 5.477374 5.667483 5.530659 4.731552 19 O 3.955094 4.484813 4.135036 3.860638 4.181797 11 12 13 14 15 11 C 0.000000 12 H 2.635877 0.000000 13 H 4.573149 2.495041 0.000000 14 H 1.080314 2.436592 4.766158 0.000000 15 H 2.699619 4.922325 6.002096 3.722040 0.000000 16 H 1.080570 3.716427 5.560738 1.800556 2.080970 17 S 4.072794 3.833048 4.163168 4.432405 4.824841 18 O 3.703807 3.861150 4.937782 3.838681 4.796724 19 O 4.739893 4.744460 4.558222 5.341417 4.748454 16 17 18 19 16 H 0.000000 17 S 4.619044 0.000000 18 O 4.149493 1.406584 0.000000 19 O 5.138042 1.406226 2.628495 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): 1.1934856 0.7660224 0.7047921 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 330.2098700218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000523 0.000093 0.000478 Rot= 1.000000 -0.000011 0.000063 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127214569455E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-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 -0.000108022 0.000006412 0.000111438 2 6 -0.000022165 0.000016531 0.000055119 3 6 -0.000070758 0.000019066 0.000074316 4 6 -0.000129887 0.000018916 0.000118488 5 6 -0.000255686 0.000025898 0.000197493 6 6 -0.000239866 0.000038602 0.000192088 7 1 -0.000001255 0.000000551 0.000004476 8 1 -0.000006380 -0.000000613 0.000008964 9 1 0.000009788 -0.000003831 0.000005314 10 6 -0.000067610 0.000022077 0.000065309 11 6 -0.000081011 0.000015236 0.000059154 12 1 -0.000034218 0.000006622 0.000016013 13 1 -0.000031316 0.000001788 0.000015907 14 1 -0.000012191 0.000001606 0.000005610 15 1 -0.000009079 0.000003935 0.000007412 16 1 0.000007191 0.000006097 0.000005004 17 16 0.000488800 -0.000060705 -0.000490101 18 8 0.000190016 -0.000002328 -0.000098494 19 8 0.000373649 -0.000115860 -0.000353508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490101 RMS 0.000138965 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.012487527 at pt 51 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 12.81328 # 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 -0.725119 2.130974 0.793288 2 6 0 -1.500662 1.546139 -0.139671 3 6 0 -1.733274 0.091270 -0.168153 4 6 0 -1.089701 -0.719681 0.899266 5 6 0 -0.251509 -0.001911 1.875725 6 6 0 -0.080457 1.333431 1.829710 7 1 0 -2.959449 0.128750 -1.917799 8 1 0 -0.552308 3.205713 0.808058 9 1 0 -1.984931 2.128920 -0.924278 10 6 0 -2.492455 -0.450802 -1.134968 11 6 0 -1.246246 -2.050509 0.995790 12 1 0 0.218871 -0.611283 2.647986 13 1 0 0.532765 1.862211 2.557615 14 1 0 -0.776630 -2.650826 1.761387 15 1 0 -2.696631 -1.508555 -1.215451 16 1 0 -1.846790 -2.634840 0.313486 17 16 0 1.949475 -0.229030 -0.789066 18 8 0 2.074419 -1.619651 -0.619165 19 8 0 1.504729 0.672859 -1.771992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346815 0.000000 3 C 2.470049 1.473623 0.000000 4 C 2.875828 2.526306 1.487014 0.000000 5 C 2.438273 2.831725 2.526212 1.473510 0.000000 6 C 1.458024 2.437353 2.875105 2.469730 1.347039 7 H 4.043652 2.701627 2.136860 3.485921 4.662707 8 H 1.088644 2.133483 3.470940 3.963057 3.394001 9 H 2.130062 1.090760 2.187938 3.498753 3.922398 10 C 3.675216 2.441730 1.343476 2.485583 3.779897 11 C 4.218694 3.780195 2.485795 1.343475 2.441422 12 H 3.442527 3.922027 3.497869 2.186808 1.090403 13 H 2.183427 3.392650 3.962446 3.471121 2.134247 14 H 4.879086 4.663986 3.486744 2.137893 2.702883 15 H 4.600876 3.452362 2.141104 2.770663 4.219475 16 H 4.919485 4.219685 2.770656 2.141064 3.452221 17 S 3.902168 3.934003 3.748435 3.511096 3.463672 18 O 4.888725 4.799307 4.198713 3.623153 3.775116 19 O 3.698511 3.529796 3.659946 3.975658 4.104330 6 7 8 9 10 6 C 0.000000 7 H 4.876851 0.000000 8 H 2.184457 4.763646 0.000000 9 H 3.441551 2.436688 2.492565 0.000000 10 C 4.217884 1.080179 4.572704 2.637600 0.000000 11 C 3.674988 4.021596 5.305154 4.658319 2.941467 12 H 2.130982 5.612108 4.306913 5.012636 4.657015 13 H 1.088804 5.935467 2.458318 4.305055 5.304447 14 H 4.045198 5.101681 5.937862 5.614157 4.021572 15 H 4.918766 1.800870 5.560308 3.717865 1.080281 16 H 4.600657 3.722106 6.002694 4.923875 2.699060 17 S 3.663317 5.049711 4.539513 4.588874 4.460894 18 O 4.400133 5.484814 5.676336 5.533824 4.742215 19 O 3.990166 4.499578 4.159736 3.875108 4.200701 11 12 13 14 15 11 C 0.000000 12 H 2.635847 0.000000 13 H 4.573134 2.494969 0.000000 14 H 1.080305 2.436558 4.766130 0.000000 15 H 2.699429 4.922539 6.002257 3.721929 0.000000 16 H 1.080571 3.716400 5.560743 1.800532 2.080479 17 S 4.088537 3.867095 4.192926 4.449894 4.837902 18 O 3.717599 3.890262 4.959031 3.854715 4.809451 19 O 4.758699 4.778980 4.593992 5.360620 4.766522 16 17 18 19 16 H 0.000000 17 S 4.627653 0.000000 18 O 4.156480 1.406522 0.000000 19 O 5.150026 1.406182 2.628528 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): 1.1919077 0.7588836 0.6994422 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 329.8015579366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000514 0.000088 0.000481 Rot= 1.000000 -0.000010 0.000066 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127951240855E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.58D-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 -0.000093477 0.000001922 0.000102263 2 6 -0.000009171 0.000014127 0.000048018 3 6 -0.000061769 0.000017428 0.000068918 4 6 -0.000119780 0.000016686 0.000112854 5 6 -0.000244473 0.000022993 0.000187737 6 6 -0.000227423 0.000036815 0.000180273 7 1 -0.000000803 0.000000213 0.000004421 8 1 -0.000004844 -0.000001310 0.000008252 9 1 0.000011652 -0.000004970 0.000005888 10 6 -0.000062682 0.000020260 0.000062257 11 6 -0.000072758 0.000013953 0.000054354 12 1 -0.000034041 0.000007080 0.000013943 13 1 -0.000030739 0.000001418 0.000014007 14 1 -0.000011625 0.000001542 0.000004896 15 1 -0.000008812 0.000004379 0.000007328 16 1 0.000008334 0.000006656 0.000005550 17 16 0.000429364 -0.000047741 -0.000453976 18 8 0.000182566 -0.000000021 -0.000096078 19 8 0.000350482 -0.000111430 -0.000330904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453976 RMS 0.000128360 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015243534 at pt 51 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.11836 # 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 -0.730279 2.131753 0.798982 2 6 0 -1.501297 1.546585 -0.137502 3 6 0 -1.736822 0.092163 -0.164341 4 6 0 -1.096866 -0.718601 0.905390 5 6 0 -0.265528 -0.000127 1.887162 6 6 0 -0.093291 1.335027 1.840772 7 1 0 -2.960511 0.129836 -1.915743 8 1 0 -0.555782 3.206240 0.812903 9 1 0 -1.980012 2.128798 -0.925936 10 6 0 -2.496043 -0.449581 -1.131315 11 6 0 -1.250277 -2.049999 0.999059 12 1 0 0.199371 -0.608895 2.663199 13 1 0 0.515231 1.864258 2.572272 14 1 0 -0.783412 -2.650158 1.766450 15 1 0 -2.702980 -1.506921 -1.210188 16 1 0 -1.845260 -2.634991 0.312461 17 16 0 1.958596 -0.230082 -0.798612 18 8 0 2.082523 -1.620068 -0.623296 19 8 0 1.519681 0.668636 -1.787002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.470030 1.473612 0.000000 4 C 2.875800 2.526312 1.487013 0.000000 5 C 2.438246 2.831732 2.526240 1.473501 0.000000 6 C 1.458030 2.437376 2.875132 2.469714 1.347017 7 H 4.043679 2.701597 2.136877 3.485945 4.662823 8 H 1.088653 2.133477 3.470927 3.963041 3.393975 9 H 2.130066 1.090765 2.187933 3.498768 3.922410 10 C 3.675221 2.441692 1.343481 2.485605 3.780001 11 C 4.218706 3.780237 2.485777 1.343477 2.441400 12 H 3.442485 3.922026 3.497901 2.186815 1.090395 13 H 2.183439 3.392665 3.962463 3.471096 2.134219 14 H 4.879087 4.664015 3.486728 2.137894 2.702858 15 H 4.600897 3.452331 2.141104 2.770689 4.219618 16 H 4.919526 4.219758 2.770645 2.141077 3.452209 17 S 3.919262 3.945183 3.763277 3.532438 3.494709 18 O 4.900090 4.807021 4.210674 3.641159 3.799993 19 O 3.726975 3.552176 3.683770 4.002464 4.139287 6 7 8 9 10 6 C 0.000000 7 H 4.876971 0.000000 8 H 2.184456 4.763664 0.000000 9 H 3.441578 2.436586 2.492563 0.000000 10 C 4.217978 1.080177 4.572704 2.637519 0.000000 11 C 3.674983 4.021524 5.305188 4.658376 2.941388 12 H 2.130932 5.612245 4.306867 5.012640 4.657142 13 H 1.088796 5.935595 2.458325 4.305075 5.304543 14 H 4.045181 5.101634 5.937883 5.614197 4.021527 15 H 4.918892 1.800861 5.560327 3.717786 1.080283 16 H 4.600671 3.721955 6.002764 4.923970 2.698894 17 S 3.691362 5.057187 4.552734 4.592729 4.472436 18 O 4.420224 5.492247 5.684766 5.536225 4.753041 19 O 4.025730 4.514311 4.184075 3.888620 4.219761 11 12 13 14 15 11 C 0.000000 12 H 2.635834 0.000000 13 H 4.573120 2.494899 0.000000 14 H 1.080297 2.436550 4.766107 0.000000 15 H 2.699268 4.922724 6.002393 3.721841 0.000000 16 H 1.080573 3.716390 5.560747 1.800509 2.080069 17 S 4.103728 3.901603 4.222845 4.467093 4.850773 18 O 3.731545 3.920431 4.980821 3.871118 4.822684 19 O 4.777633 4.814519 4.630518 5.380116 4.785042 16 17 18 19 16 H 0.000000 17 S 4.635450 0.000000 18 O 4.163315 1.406469 0.000000 19 O 5.161834 1.406149 2.628530 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): 1.1903803 0.7519082 0.6941991 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 329.3994966602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000504 0.000084 0.000484 Rot= 1.000000 -0.000009 0.000068 0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128637155253E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-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 -0.000080360 -0.000002238 0.000093971 2 6 0.000002005 0.000012010 0.000041982 3 6 -0.000053591 0.000016051 0.000063832 4 6 -0.000110017 0.000014635 0.000107314 5 6 -0.000233174 0.000020289 0.000177688 6 6 -0.000215291 0.000035307 0.000168341 7 1 -0.000000398 -0.000000112 0.000004377 8 1 -0.000003482 -0.000002010 0.000007665 9 1 0.000013280 -0.000006109 0.000006657 10 6 -0.000057939 0.000018612 0.000059188 11 6 -0.000064818 0.000012937 0.000049652 12 1 -0.000033794 0.000007577 0.000011734 13 1 -0.000030146 0.000001071 0.000012047 14 1 -0.000011049 0.000001493 0.000004170 15 1 -0.000008474 0.000004883 0.000007199 16 1 0.000009420 0.000007258 0.000006155 17 16 0.000372927 -0.000035693 -0.000420130 18 8 0.000175485 0.000001807 -0.000093338 19 8 0.000329417 -0.000107767 -0.000308504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420130 RMS 0.000118430 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018490180 at pt 51 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.42345 # 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 -0.735043 2.132437 0.804547 2 6 0 -1.501344 1.546921 -0.135574 3 6 0 -1.740149 0.093011 -0.160570 4 6 0 -1.103987 -0.717558 0.911568 5 6 0 -0.279839 0.001652 1.898835 6 6 0 -0.106265 1.336597 1.851996 7 1 0 -2.961412 0.130918 -1.913681 8 1 0 -0.558617 3.206631 0.817490 9 1 0 -1.974098 2.128510 -0.928063 10 6 0 -2.499598 -0.448353 -1.127582 11 6 0 -1.254103 -2.049537 1.002290 12 1 0 0.179184 -0.606464 2.678863 13 1 0 0.497306 1.866308 2.587231 14 1 0 -0.790126 -2.649530 1.771550 15 1 0 -2.709608 -1.505222 -1.204660 16 1 0 -1.843243 -2.635210 0.311246 17 16 0 1.967113 -0.231044 -0.808007 18 8 0 2.090892 -1.620346 -0.627607 19 8 0 1.534722 0.664385 -1.802209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.470010 1.473603 0.000000 4 C 2.875769 2.526314 1.487012 0.000000 5 C 2.438221 2.831740 2.526262 1.473492 0.000000 6 C 1.458037 2.437400 2.875153 2.469698 1.346997 7 H 4.043706 2.701578 2.136894 3.485967 4.662920 8 H 1.088662 2.133472 3.470914 3.963021 3.393952 9 H 2.130073 1.090771 2.187929 3.498777 3.922422 10 C 3.675222 2.441661 1.343484 2.485625 3.780084 11 C 4.218701 3.780261 2.485759 1.343478 2.441385 12 H 3.442448 3.922027 3.497925 2.186825 1.090390 13 H 2.183454 3.392680 3.962474 3.471073 2.134194 14 H 4.879071 4.664027 3.486712 2.137894 2.702843 15 H 4.600911 3.452307 2.141103 2.770713 4.219731 16 H 4.919543 4.219805 2.770636 2.141091 3.452204 17 S 3.935482 3.955189 3.777297 3.553208 3.525612 18 O 4.911247 4.814336 4.222628 3.659417 3.825461 19 O 3.755288 3.574107 3.707590 4.029533 4.174875 6 7 8 9 10 6 C 0.000000 7 H 4.877074 0.000000 8 H 2.184456 4.763688 0.000000 9 H 3.441607 2.436515 2.492566 0.000000 10 C 4.218054 1.080176 4.572704 2.637458 0.000000 11 C 3.674975 4.021465 5.305200 4.658405 2.941327 12 H 2.130886 5.612355 4.306826 5.012646 4.657241 13 H 1.088789 5.935698 2.458337 4.305099 5.304613 14 H 4.045164 5.101598 5.937882 5.614211 4.021497 15 H 4.918992 1.800853 5.560342 3.717726 1.080285 16 H 4.600680 3.721836 6.002803 4.924026 2.698771 17 S 3.719142 5.063980 4.564993 4.595112 4.483399 18 O 4.440658 5.499699 5.692794 5.537900 4.764047 19 O 4.061764 4.529044 4.208076 3.901232 4.238992 11 12 13 14 15 11 C 0.000000 12 H 2.635843 0.000000 13 H 4.573107 2.494834 0.000000 14 H 1.080290 2.436575 4.766089 0.000000 15 H 2.699149 4.922869 6.002495 3.721784 0.000000 16 H 1.080575 3.716400 5.560750 1.800486 2.079767 17 S 4.118292 3.936483 4.252864 4.483922 4.863392 18 O 3.745632 3.951623 5.003144 3.887857 4.836428 19 O 4.796680 4.851036 4.667765 5.399880 4.804019 16 17 18 19 16 H 0.000000 17 S 4.642365 0.000000 18 O 4.169989 1.406423 0.000000 19 O 5.173458 1.406127 2.628500 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): 1.1889131 0.7450994 0.6890649 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 329.0039675776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000494 0.000081 0.000486 Rot= 1.000000 -0.000008 0.000070 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129275213313E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-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 -0.000068565 -0.000006097 0.000086505 2 6 0.000011549 0.000010153 0.000036867 3 6 -0.000046173 0.000014907 0.000059037 4 6 -0.000100634 0.000012742 0.000101915 5 6 -0.000221921 0.000017784 0.000167489 6 6 -0.000203552 0.000034069 0.000156399 7 1 -0.000000039 -0.000000422 0.000004343 8 1 -0.000002285 -0.000002711 0.000007188 9 1 0.000014695 -0.000007242 0.000007590 10 6 -0.000053397 0.000017114 0.000056138 11 6 -0.000057226 0.000012178 0.000045077 12 1 -0.000033496 0.000008111 0.000009413 13 1 -0.000029552 0.000000747 0.000010048 14 1 -0.000010473 0.000001456 0.000003443 15 1 -0.000008078 0.000005437 0.000007033 16 1 0.000010453 0.000007903 0.000006817 17 16 0.000319988 -0.000024697 -0.000388801 18 8 0.000168661 0.000003348 -0.000090346 19 8 0.000310045 -0.000104781 -0.000286155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388801 RMS 0.000109198 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022272131 at pt 101 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.72854 # 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 -0.739415 2.133028 0.809988 2 6 0 -1.500817 1.547149 -0.133874 3 6 0 -1.743252 0.093815 -0.156843 4 6 0 -1.111051 -0.716551 0.917789 5 6 0 -0.294428 0.003431 1.910720 6 6 0 -0.119369 1.338146 1.863363 7 1 0 -2.962154 0.132003 -1.911609 8 1 0 -0.560826 3.206887 0.821833 9 1 0 -1.967215 2.128054 -0.930627 10 6 0 -2.503114 -0.447116 -1.123776 11 6 0 -1.257700 -2.049120 1.005476 12 1 0 0.158333 -0.603983 2.694937 13 1 0 0.479006 1.868368 2.602457 14 1 0 -0.796735 -2.648939 1.776670 15 1 0 -2.716496 -1.503453 -1.198885 16 1 0 -1.840715 -2.635489 0.309840 17 16 0 1.974990 -0.231924 -0.817240 18 8 0 2.099538 -1.620495 -0.632092 19 8 0 1.549865 0.660108 -1.817592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346797 0.000000 3 C 2.469988 1.473595 0.000000 4 C 2.875733 2.526311 1.487012 0.000000 5 C 2.438198 2.831749 2.526277 1.473486 0.000000 6 C 1.458045 2.437424 2.875167 2.469681 1.346979 7 H 4.043731 2.701571 2.136910 3.485989 4.662992 8 H 1.088672 2.133469 3.470901 3.962994 3.393932 9 H 2.130084 1.090777 2.187929 3.498777 3.922435 10 C 3.675216 2.441638 1.343486 2.485643 3.780139 11 C 4.218672 3.780261 2.485742 1.343478 2.441378 12 H 3.442414 3.922029 3.497941 2.186838 1.090385 13 H 2.183471 3.392696 3.962475 3.471051 2.134172 14 H 4.879034 4.664018 3.486698 2.137895 2.702841 15 H 4.600914 3.452289 2.141103 2.770736 4.219805 16 H 4.919529 4.219819 2.770630 2.141106 3.452206 17 S 3.950806 3.964003 3.790455 3.573352 3.556321 18 O 4.922214 4.821280 4.234590 3.677925 3.851506 19 O 3.783447 3.595609 3.731406 4.056843 4.211051 6 7 8 9 10 6 C 0.000000 7 H 4.877153 0.000000 8 H 2.184459 4.763716 0.000000 9 H 3.441638 2.436483 2.492574 0.000000 10 C 4.218103 1.080175 4.572703 2.637422 0.000000 11 C 3.674961 4.021423 5.305183 4.658400 2.941289 12 H 2.130844 5.612431 4.306789 5.012653 4.657303 13 H 1.088783 5.935768 2.458355 4.305128 5.304650 14 H 4.045144 5.101576 5.937850 5.614192 4.021484 15 H 4.919056 1.800845 5.560352 3.717691 1.080288 16 H 4.600679 3.721757 6.002800 4.924034 2.698704 17 S 3.746611 5.070057 4.576280 4.596013 4.493738 18 O 4.461435 5.507190 5.700443 5.538883 4.775246 19 O 4.098232 4.543792 4.231744 3.912981 4.258398 11 12 13 14 15 11 C 0.000000 12 H 2.635877 0.000000 13 H 4.573096 2.494775 0.000000 14 H 1.080283 2.436640 4.766078 0.000000 15 H 2.699082 4.922960 6.002551 3.721766 0.000000 16 H 1.080576 3.716436 5.560749 1.800463 2.079603 17 S 4.132164 3.971656 4.282934 4.500310 4.875703 18 O 3.759839 3.983804 5.025992 3.904898 4.850684 19 O 4.815812 4.888476 4.705685 5.419875 4.823446 16 17 18 19 16 H 0.000000 17 S 4.648337 0.000000 18 O 4.176487 1.406386 0.000000 19 O 5.184878 1.406114 2.628441 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): 1.1875162 0.7384601 0.6840413 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 328.6152943771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000482 0.000078 0.000487 Rot= 1.000000 -0.000007 0.000072 0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129868279570E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.02D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.32D-09 Max=8.04D-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 -0.000058006 -0.000009668 0.000079796 2 6 0.000019638 0.000008537 0.000032562 3 6 -0.000039479 0.000013969 0.000054518 4 6 -0.000091671 0.000010981 0.000096709 5 6 -0.000210852 0.000015469 0.000157266 6 6 -0.000192273 0.000033080 0.000144557 7 1 0.000000279 -0.000000720 0.000004318 8 1 -0.000001238 -0.000003411 0.000006811 9 1 0.000015915 -0.000008365 0.000008657 10 6 -0.000049062 0.000015751 0.000053128 11 6 -0.000050021 0.000011673 0.000040661 12 1 -0.000033159 0.000008680 0.000007005 13 1 -0.000028965 0.000000446 0.000008028 14 1 -0.000009904 0.000001429 0.000002721 15 1 -0.000007630 0.000006033 0.000006838 16 1 0.000011436 0.000008591 0.000007534 17 16 0.000270991 -0.000014930 -0.000360174 18 8 0.000161995 0.000004791 -0.000087154 19 8 0.000292005 -0.000102337 -0.000263781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360174 RMS 0.000100681 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026636400 at pt 67 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.03363 # 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 -0.743403 2.133530 0.815305 2 6 0 -1.499725 1.547271 -0.132389 3 6 0 -1.746130 0.094579 -0.153160 4 6 0 -1.118046 -0.715575 0.924043 5 6 0 -0.309280 0.005217 1.922793 6 6 0 -0.132594 1.339680 1.874851 7 1 0 -2.962737 0.133094 -1.909530 8 1 0 -0.562419 3.207011 0.825943 9 1 0 -1.959390 2.127430 -0.933595 10 6 0 -2.506582 -0.445864 -1.119903 11 6 0 -1.261043 -2.048741 1.008604 12 1 0 0.136840 -0.601445 2.711380 13 1 0 0.460344 1.870447 2.617919 14 1 0 -0.803206 -2.648380 1.781792 15 1 0 -2.723625 -1.501607 -1.192878 16 1 0 -1.837650 -2.635825 0.308242 17 16 0 1.982202 -0.232734 -0.826307 18 8 0 2.108471 -1.620523 -0.636742 19 8 0 1.565109 0.655810 -1.833119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.469962 1.473588 0.000000 4 C 2.875688 2.526301 1.487013 0.000000 5 C 2.438178 2.831760 2.526283 1.473480 0.000000 6 C 1.458055 2.437448 2.875171 2.469661 1.346963 7 H 4.043750 2.701579 2.136926 3.486010 4.663034 8 H 1.088682 2.133467 3.470886 3.962956 3.393913 9 H 2.130098 1.090783 2.187931 3.498765 3.922449 10 C 3.675202 2.441624 1.343487 2.485658 3.780160 11 C 4.218615 3.780230 2.485724 1.343477 2.441380 12 H 3.442385 3.922034 3.497945 2.186855 1.090381 13 H 2.183491 3.392714 3.962463 3.471028 2.134152 14 H 4.878969 4.663980 3.486684 2.137894 2.702854 15 H 4.600903 3.452278 2.141102 2.770756 4.219833 16 H 4.919475 4.219791 2.770626 2.141121 3.452215 17 S 3.965226 3.971619 3.802725 3.592825 3.586790 18 O 4.933006 4.827875 4.246572 3.696674 3.878115 19 O 3.811435 3.616683 3.755202 4.084355 4.247762 6 7 8 9 10 6 C 0.000000 7 H 4.877202 0.000000 8 H 2.184464 4.763749 0.000000 9 H 3.441672 2.436499 2.492589 0.000000 10 C 4.218120 1.080176 4.572699 2.637417 0.000000 11 C 3.674939 4.021402 5.305127 4.658351 2.941280 12 H 2.130807 5.612463 4.306759 5.012662 4.657319 13 H 1.088778 5.935796 2.458378 4.305160 5.304645 14 H 4.045121 5.101571 5.937780 5.614129 4.021493 15 H 4.919077 1.800837 5.560354 3.717686 1.080290 16 H 4.600665 3.721726 6.002746 4.923979 2.698703 17 S 3.773738 5.075394 4.586597 4.595436 4.503421 18 O 4.482552 5.514737 5.707731 5.539203 4.786646 19 O 4.135083 4.558559 4.255069 3.923889 4.277970 11 12 13 14 15 11 C 0.000000 12 H 2.635942 0.000000 13 H 4.573085 2.494722 0.000000 14 H 1.080278 2.436753 4.766075 0.000000 15 H 2.699079 4.922986 6.002548 3.721795 0.000000 16 H 1.080578 3.716502 5.560744 1.800439 2.079606 17 S 4.145289 4.007061 4.313017 4.516195 4.887660 18 O 3.774144 4.016936 5.049358 3.922201 4.865448 19 O 4.834989 4.926775 4.744216 5.440052 4.843304 16 17 18 19 16 H 0.000000 17 S 4.653312 0.000000 18 O 4.182787 1.406356 0.000000 19 O 5.196061 1.406111 2.628355 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): 1.1861994 0.7319925 0.6791295 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 328.2338274400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000470 0.000075 0.000488 Rot= 1.000000 -0.000006 0.000074 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130419167956E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.26D-09 Max=7.88D-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 -0.000048604 -0.000012973 0.000073788 2 6 0.000026431 0.000007133 0.000028959 3 6 -0.000033456 0.000013218 0.000050272 4 6 -0.000083168 0.000009342 0.000091742 5 6 -0.000200063 0.000013334 0.000147123 6 6 -0.000181523 0.000032325 0.000132917 7 1 0.000000562 -0.000001004 0.000004295 8 1 -0.000000329 -0.000004107 0.000006522 9 1 0.000016960 -0.000009474 0.000009837 10 6 -0.000044947 0.000014507 0.000050182 11 6 -0.000043230 0.000011409 0.000036429 12 1 -0.000032799 0.000009278 0.000004533 13 1 -0.000028395 0.000000166 0.000005999 14 1 -0.000009347 0.000001412 0.000002014 15 1 -0.000007142 0.000006660 0.000006620 16 1 0.000012371 0.000009321 0.000008303 17 16 0.000226321 -0.000006567 -0.000334289 18 8 0.000155394 0.000006297 -0.000083825 19 8 0.000274965 -0.000100276 -0.000241421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334289 RMS 0.000092876 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031713485 at pt 287 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.33871 # 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 -0.747012 2.133946 0.820502 2 6 0 -1.498082 1.547288 -0.131109 3 6 0 -1.748782 0.095305 -0.149526 4 6 0 -1.124959 -0.714626 0.930320 5 6 0 -0.324386 0.007016 1.935032 6 6 0 -0.145935 1.341206 1.886441 7 1 0 -2.963164 0.134195 -1.907444 8 1 0 -0.563411 3.207005 0.829832 9 1 0 -1.950647 2.126634 -0.936940 10 6 0 -2.509996 -0.444593 -1.115972 11 6 0 -1.264110 -2.048397 1.011667 12 1 0 0.114722 -0.598841 2.728156 13 1 0 0.441326 1.872557 2.633583 14 1 0 -0.809506 -2.647847 1.786901 15 1 0 -2.730975 -1.499678 -1.186657 16 1 0 -1.834023 -2.636210 0.306452 17 16 0 1.988736 -0.233488 -0.835210 18 8 0 2.117694 -1.620440 -0.641549 19 8 0 1.580442 0.651499 -1.848745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.469931 1.473582 0.000000 4 C 2.875633 2.526283 1.487014 0.000000 5 C 2.438159 2.831773 2.526279 1.473476 0.000000 6 C 1.458066 2.437474 2.875162 2.469636 1.346948 7 H 4.043764 2.701604 2.136939 3.486029 4.663040 8 H 1.088693 2.133467 3.470869 3.962906 3.393896 9 H 2.130116 1.090789 2.187937 3.498739 3.922465 10 C 3.675175 2.441621 1.343486 2.485670 3.780142 11 C 4.218522 3.780162 2.485706 1.343475 2.441394 12 H 3.442361 3.922040 3.497934 2.186877 1.090378 13 H 2.183514 3.392731 3.962436 3.471004 2.134135 14 H 4.878871 4.663910 3.486670 2.137893 2.702884 15 H 4.600872 3.452275 2.141100 2.770773 4.219803 16 H 4.919373 4.219712 2.770623 2.141137 3.452234 17 S 3.978750 3.978043 3.814094 3.611605 3.616990 18 O 4.943638 4.834138 4.258581 3.715653 3.905271 19 O 3.839216 3.637310 3.778946 4.112019 4.284939 6 7 8 9 10 6 C 0.000000 7 H 4.877214 0.000000 8 H 2.184471 4.763786 0.000000 9 H 3.441709 2.436572 2.492611 0.000000 10 C 4.218098 1.080178 4.572693 2.637448 0.000000 11 C 3.674908 4.021406 5.305025 4.658249 2.941304 12 H 2.130776 5.612442 4.306734 5.012673 4.657280 13 H 1.088775 5.935771 2.458406 4.305197 5.304588 14 H 4.045093 5.101586 5.937662 5.614016 4.021526 15 H 4.919043 1.800829 5.560344 3.717715 1.080293 16 H 4.600635 3.721752 6.002628 4.923851 2.698781 17 S 3.800509 5.079979 4.595956 4.593394 4.512426 18 O 4.504009 5.522350 5.714675 5.538883 4.798251 19 O 4.172252 4.573336 4.278025 3.933956 4.297681 11 12 13 14 15 11 C 0.000000 12 H 2.636043 0.000000 13 H 4.573074 2.494679 0.000000 14 H 1.080274 2.436921 4.766079 0.000000 15 H 2.699151 4.922932 6.002474 3.721879 0.000000 16 H 1.080580 3.716602 5.560731 1.800416 2.079809 17 S 4.157626 4.042646 4.343089 4.531529 4.899227 18 O 3.788518 4.050985 5.073237 3.939725 4.880709 19 O 4.854160 4.965855 4.783287 5.460354 4.863562 16 17 18 19 16 H 0.000000 17 S 4.657247 0.000000 18 O 4.188862 1.406333 0.000000 19 O 5.206964 1.406115 2.628245 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): 1.1849723 0.7256978 0.6743300 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 327.8599250883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000457 0.000073 0.000488 Rot= 1.000000 -0.000006 0.000076 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130930607571E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=7.74D-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 -0.000040286 -0.000016033 0.000068441 2 6 0.000032073 0.000005919 0.000025967 3 6 -0.000028059 0.000012635 0.000046283 4 6 -0.000075127 0.000007804 0.000087035 5 6 -0.000189642 0.000011361 0.000137141 6 6 -0.000171345 0.000031795 0.000121548 7 1 0.000000810 -0.000001276 0.000004278 8 1 0.000000454 -0.000004800 0.000006314 9 1 0.000017852 -0.000010571 0.000011111 10 6 -0.000041046 0.000013365 0.000047310 11 6 -0.000036902 0.000011381 0.000032421 12 1 -0.000032426 0.000009901 0.000002013 13 1 -0.000027853 -0.000000096 0.000003974 14 1 -0.000008811 0.000001403 0.000001328 15 1 -0.000006623 0.000007310 0.000006388 16 1 0.000013259 0.000010097 0.000009125 17 16 0.000186263 0.000000217 -0.000311050 18 8 0.000148787 0.000007983 -0.000080421 19 8 0.000258621 -0.000098395 -0.000219207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311050 RMS 0.000085764 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037536386 at pt 382 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.64380 # 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 -0.750253 2.134280 0.825581 2 6 0 -1.495900 1.547201 -0.130023 3 6 0 -1.751208 0.095996 -0.145944 4 6 0 -1.131782 -0.713699 0.936609 5 6 0 -0.339738 0.008837 1.947416 6 6 0 -0.159390 1.342733 1.898116 7 1 0 -2.963431 0.135308 -1.905356 8 1 0 -0.563817 3.206872 0.833513 9 1 0 -1.941009 2.125665 -0.940634 10 6 0 -2.513350 -0.443300 -1.111990 11 6 0 -1.266878 -2.048080 1.014659 12 1 0 0.091993 -0.596160 2.745228 13 1 0 0.421957 1.874710 2.649421 14 1 0 -0.815607 -2.647333 1.791985 15 1 0 -2.738525 -1.497659 -1.180239 16 1 0 -1.829811 -2.636638 0.304474 17 16 0 1.994596 -0.234202 -0.843960 18 8 0 2.127205 -1.620258 -0.646502 19 8 0 1.595838 0.647187 -1.864418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.469893 1.473578 0.000000 4 C 2.875566 2.526253 1.487016 0.000000 5 C 2.438144 2.831789 2.526262 1.473473 0.000000 6 C 1.458080 2.437501 2.875138 2.469606 1.346935 7 H 4.043768 2.701647 2.136951 3.486046 4.663005 8 H 1.088703 2.133469 3.470848 3.962839 3.393879 9 H 2.130138 1.090794 2.187947 3.498696 3.922482 10 C 3.675134 2.441630 1.343482 2.485680 3.780077 11 C 4.218387 3.780052 2.485686 1.343471 2.441420 12 H 3.442343 3.922049 3.497906 2.186902 1.090375 13 H 2.183540 3.392749 3.962390 3.470978 2.134121 14 H 4.878732 4.663800 3.486656 2.137890 2.702933 15 H 4.600818 3.452281 2.141098 2.770787 4.219708 16 H 4.919213 4.219573 2.770622 2.141152 3.452262 17 S 3.991400 3.983298 3.824567 3.629681 3.646911 18 O 4.954124 4.840086 4.270618 3.734847 3.932959 19 O 3.866741 3.657457 3.802589 4.139768 4.322502 6 7 8 9 10 6 C 0.000000 7 H 4.877183 0.000000 8 H 2.184480 4.763828 0.000000 9 H 3.441751 2.436710 2.492643 0.000000 10 C 4.218030 1.080180 4.572681 2.637520 0.000000 11 C 3.674865 4.021438 5.304868 4.658086 2.941369 12 H 2.130751 5.612360 4.306715 5.012685 4.657178 13 H 1.088772 5.935686 2.458440 4.305239 5.304470 14 H 4.045059 5.101624 5.937489 5.613843 4.021587 15 H 4.918946 1.800822 5.560321 3.717784 1.080295 16 H 4.600586 3.721844 6.002435 4.923635 2.698950 17 S 3.826926 5.083811 4.604388 4.589914 4.520745 18 O 4.525805 5.530036 5.721296 5.537943 4.810057 19 O 4.209664 4.588097 4.300574 3.943167 4.317491 11 12 13 14 15 11 C 0.000000 12 H 2.636184 0.000000 13 H 4.573061 2.494645 0.000000 14 H 1.080271 2.437154 4.766092 0.000000 15 H 2.699312 4.922786 6.002318 3.722026 0.000000 16 H 1.080582 3.716740 5.560710 1.800392 2.080242 17 S 4.169153 4.078380 4.373147 4.546279 4.910382 18 O 3.802931 4.085914 5.097624 3.957429 4.896451 19 O 4.873263 5.005627 4.822816 5.480713 4.884176 16 17 18 19 16 H 0.000000 17 S 4.660117 0.000000 18 O 4.194682 1.406316 0.000000 19 O 5.217535 1.406126 2.628112 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): 1.1838441 0.7195761 0.6696419 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 327.4939206348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\exo\xlt152butaexots_irc.chk" B after Tr= -0.000443 0.000071 0.000487 Rot= 1.000000 -0.000005 0.000077 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131405201235E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=7.62D-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 -0.000032980 -0.000018874 0.000063698 2 6 0.000036679 0.000004896 0.000023531 3 6 -0.000023245 0.000012191 0.000042530 4 6 -0.000067572 0.000006368 0.000082615 5 6 -0.000179641 0.000009543 0.000127369 6 6 -0.000161749 0.000031471 0.000110503 7 1 0.000001029 -0.000001540 0.000004268 8 1 0.000001120 -0.000005487 0.000006175 9 1 0.000018611 -0.000011654 0.000012467 10 6 -0.000037353 0.000012308 0.000044525 11 6 -0.000031051 0.000011566 0.000028655 12 1 -0.000032042 0.000010535 -0.000000517 13 1 -0.000027341 -0.000000344 0.000001955 14 1 -0.000008307 0.000001404 0.000000673 15 1 -0.000006077 0.000007982 0.000006140 16 1 0.000014103 0.000010911 0.000009997 17 16 0.000150977 0.000005280 -0.000290252 18 8 0.000142123 0.000009907 -0.000076988 19 8 0.000242719 -0.000096462 -0.000197344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290252 RMS 0.000079301 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044098535 at pt 382 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.94889 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001498 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.94889 2 -0.02263 -14.64380 3 -0.02258 -14.33871 4 -0.02252 -14.03363 5 -0.02246 -13.72854 6 -0.02240 -13.42345 7 -0.02233 -13.11836 8 -0.02226 -12.81328 9 -0.02218 -12.50819 10 -0.02209 -12.20310 11 -0.02200 -11.89801 12 -0.02191 -11.59292 13 -0.02180 -11.28783 14 -0.02169 -10.98274 15 -0.02157 -10.67765 16 -0.02144 -10.37256 17 -0.02131 -10.06748 18 -0.02116 -9.76239 19 -0.02100 -9.45730 20 -0.02083 -9.15220 21 -0.02064 -8.84711 22 -0.02044 -8.54201 23 -0.02022 -8.23691 24 -0.01998 -7.93182 25 -0.01972 -7.62672 26 -0.01944 -7.32163 27 -0.01913 -7.01654 28 -0.01879 -6.71145 29 -0.01843 -6.40637 30 -0.01803 -6.10130 31 -0.01759 -5.79623 32 -0.01711 -5.49117 33 -0.01659 -5.18610 34 -0.01602 -4.88103 35 -0.01540 -4.57595 36 -0.01471 -4.27086 37 -0.01396 -3.96577 38 -0.01314 -3.66067 39 -0.01224 -3.35557 40 -0.01126 -3.05047 41 -0.01020 -2.74537 42 -0.00906 -2.44027 43 -0.00783 -2.13518 44 -0.00653 -1.83011 45 -0.00518 -1.52504 46 -0.00380 -1.22000 47 -0.00246 -0.91497 48 -0.00126 -0.60996 49 -0.00036 -0.30498 50 0.00000 0.00000 51 -0.00046 0.30506 52 -0.00199 0.61009 53 -0.00470 0.91515 54 -0.00847 1.22022 55 -0.01300 1.52528 56 -0.01786 1.83031 57 -0.02262 2.13524 58 -0.02692 2.43992 59 -0.03054 2.74421 60 -0.03346 3.04830 61 -0.03574 3.35243 62 -0.03745 3.65626 63 -0.03870 3.95959 64 -0.03963 4.26314 65 -0.04035 4.56719 66 -0.04089 4.87155 67 -0.04131 5.17616 68 -0.04161 5.48092 69 -0.04179 5.78558 70 -0.04188 6.08669 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 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 -0.750253 2.134280 0.825581 2 6 0 -1.495900 1.547201 -0.130023 3 6 0 -1.751208 0.095996 -0.145944 4 6 0 -1.131782 -0.713699 0.936609 5 6 0 -0.339738 0.008837 1.947416 6 6 0 -0.159390 1.342733 1.898116 7 1 0 -2.963431 0.135308 -1.905356 8 1 0 -0.563817 3.206872 0.833513 9 1 0 -1.941009 2.125665 -0.940634 10 6 0 -2.513350 -0.443300 -1.111990 11 6 0 -1.266878 -2.048080 1.014659 12 1 0 0.091993 -0.596160 2.745228 13 1 0 0.421957 1.874710 2.649421 14 1 0 -0.815607 -2.647333 1.791985 15 1 0 -2.738525 -1.497659 -1.180239 16 1 0 -1.829811 -2.636638 0.304474 17 16 0 1.994596 -0.234202 -0.843960 18 8 0 2.127205 -1.620258 -0.646502 19 8 0 1.595838 0.647187 -1.864418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.469893 1.473578 0.000000 4 C 2.875566 2.526253 1.487016 0.000000 5 C 2.438144 2.831789 2.526262 1.473473 0.000000 6 C 1.458080 2.437501 2.875138 2.469606 1.346935 7 H 4.043768 2.701647 2.136951 3.486046 4.663005 8 H 1.088703 2.133469 3.470848 3.962839 3.393879 9 H 2.130138 1.090794 2.187947 3.498696 3.922482 10 C 3.675134 2.441630 1.343482 2.485680 3.780077 11 C 4.218387 3.780052 2.485686 1.343471 2.441420 12 H 3.442343 3.922049 3.497906 2.186902 1.090375 13 H 2.183540 3.392749 3.962390 3.470978 2.134121 14 H 4.878732 4.663800 3.486656 2.137890 2.702933 15 H 4.600818 3.452281 2.141098 2.770787 4.219708 16 H 4.919213 4.219573 2.770622 2.141152 3.452262 17 S 3.991400 3.983298 3.824567 3.629681 3.646911 18 O 4.954124 4.840086 4.270618 3.734847 3.932959 19 O 3.866741 3.657457 3.802589 4.139768 4.322502 6 7 8 9 10 6 C 0.000000 7 H 4.877183 0.000000 8 H 2.184480 4.763828 0.000000 9 H 3.441751 2.436710 2.492643 0.000000 10 C 4.218030 1.080180 4.572681 2.637520 0.000000 11 C 3.674865 4.021438 5.304868 4.658086 2.941369 12 H 2.130751 5.612360 4.306715 5.012685 4.657178 13 H 1.088772 5.935686 2.458440 4.305239 5.304470 14 H 4.045059 5.101624 5.937489 5.613843 4.021587 15 H 4.918946 1.800822 5.560321 3.717784 1.080295 16 H 4.600586 3.721844 6.002435 4.923635 2.698950 17 S 3.826926 5.083811 4.604388 4.589914 4.520745 18 O 4.525805 5.530036 5.721296 5.537943 4.810057 19 O 4.209664 4.588097 4.300574 3.943167 4.317491 11 12 13 14 15 11 C 0.000000 12 H 2.636184 0.000000 13 H 4.573061 2.494645 0.000000 14 H 1.080271 2.437154 4.766092 0.000000 15 H 2.699312 4.922786 6.002318 3.722026 0.000000 16 H 1.080582 3.716740 5.560710 1.800392 2.080242 17 S 4.169153 4.078380 4.373147 4.546279 4.910382 18 O 3.802931 4.085914 5.097624 3.957429 4.896451 19 O 4.873263 5.005627 4.822816 5.480713 4.884176 16 17 18 19 16 H 0.000000 17 S 4.660117 0.000000 18 O 4.194682 1.406316 0.000000 19 O 5.217535 1.406126 2.628112 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): 1.1838441 0.7195761 0.6696419 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52406 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44007 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09391 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22398 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152306 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152233 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.953010 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.960373 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.177497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142626 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841812 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850906 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846280 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.352665 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.343638 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847356 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853949 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841906 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841590 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841097 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.859348 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572104 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.569304 Mulliken charges: 1 1 C -0.152306 2 C -0.152233 3 C 0.046990 4 C 0.039627 5 C -0.177497 6 C -0.142626 7 H 0.158188 8 H 0.149094 9 H 0.153720 10 C -0.352665 11 C -0.343638 12 H 0.152644 13 H 0.146051 14 H 0.158094 15 H 0.158410 16 H 0.158903 17 S 1.140652 18 O -0.572104 19 O -0.569304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003212 2 C 0.001487 3 C 0.046990 4 C 0.039627 5 C -0.024852 6 C 0.003425 10 C -0.036067 11 C -0.026642 17 S 1.140652 18 O -0.572104 19 O -0.569304 APT charges: 1 1 C -0.152306 2 C -0.152233 3 C 0.046990 4 C 0.039627 5 C -0.177497 6 C -0.142626 7 H 0.158188 8 H 0.149094 9 H 0.153720 10 C -0.352665 11 C -0.343638 12 H 0.152644 13 H 0.146051 14 H 0.158094 15 H 0.158410 16 H 0.158903 17 S 1.140652 18 O -0.572104 19 O -0.569304 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003212 2 C 0.001487 3 C 0.046990 4 C 0.039627 5 C -0.024852 6 C 0.003425 10 C -0.036067 11 C -0.026642 17 S 1.140652 18 O -0.572104 19 O -0.569304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3210 Y= 0.2606 Z= 1.5558 Tot= 1.6098 N-N= 3.274939206348D+02 E-N=-5.836340605681D+02 KE=-3.417622991276D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.975 4.630 123.797 33.581 -14.512 67.072 This type of calculation cannot be archived. Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 3 minutes 31.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 22:12:57 2018.