Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13180. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3 \ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=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=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=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 S 1.61989 0.12283 -0.43758 O 0.79463 -0.81533 -1.21488 O 1.88337 1.51103 -0.63215 C -1.41969 -0.00377 -0.38998 C -0.77591 0.80051 0.68229 C 0.27019 0.09727 1.45674 C 0.21697 -1.28296 1.58556 C -0.39471 -2.05581 0.57725 C -0.90394 -1.39153 -0.53608 C -2.40522 0.44651 -1.17835 C -1.11628 2.06832 0.95817 H 0.82096 0.69889 2.18046 H 0.74712 -1.784 2.39606 H -0.33106 -3.13813 0.60034 H -1.1963 -1.94096 -1.43302 H -2.82478 1.44019 -1.09868 H -1.87918 2.61356 0.42316 H -2.86115 -0.14437 -1.95984 H -0.64638 2.65265 1.7355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.619891 0.122834 -0.437582 2 8 0 0.794631 -0.815330 -1.214875 3 8 0 1.883370 1.511029 -0.632154 4 6 0 -1.419691 -0.003773 -0.389975 5 6 0 -0.775905 0.800514 0.682289 6 6 0 0.270192 0.097267 1.456735 7 6 0 0.216972 -1.282956 1.585557 8 6 0 -0.394710 -2.055808 0.577250 9 6 0 -0.903943 -1.391533 -0.536082 10 6 0 -2.405218 0.446512 -1.178351 11 6 0 -1.116277 2.068320 0.958172 12 1 0 0.820957 0.698885 2.180457 13 1 0 0.747115 -1.784004 2.396064 14 1 0 -0.331063 -3.138131 0.600337 15 1 0 -1.196303 -1.940961 -1.433018 16 1 0 -2.824777 1.440192 -1.098682 17 1 0 -1.879175 2.613559 0.423159 18 1 0 -2.861151 -0.144373 -1.959840 19 1 0 -0.646380 2.652645 1.735498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471526 0.000000 3 O 1.426312 2.633792 0.000000 4 C 3.042590 2.498461 3.641907 0.000000 5 C 2.730055 2.945635 3.050301 1.486973 0.000000 6 C 2.326108 2.871475 2.994081 2.505245 1.479406 7 C 2.835052 2.897375 3.937191 2.866653 2.478416 8 C 3.136078 2.482948 4.401662 2.489369 2.883560 9 C 2.944953 1.917791 4.025321 1.487690 2.511153 10 C 4.105485 3.439857 4.452361 1.339984 2.498391 11 C 3.635885 4.085234 3.440580 2.490608 1.341379 12 H 2.797188 3.717771 3.114335 3.481573 2.191986 13 H 3.525240 3.738913 4.617188 3.953009 3.454902 14 H 3.939212 3.155564 5.295039 3.462662 3.964533 15 H 3.630577 2.297488 4.694891 2.211456 3.488115 16 H 4.682687 4.266262 4.731735 2.135783 2.789072 17 H 4.380417 4.646469 4.060296 2.778982 2.138103 18 H 4.740085 3.790765 5.197460 2.135896 3.495985 19 H 4.032146 4.775779 3.648109 3.488868 2.134576 6 7 8 9 10 6 C 0.000000 7 C 1.387243 0.000000 8 C 2.418950 1.410014 0.000000 9 C 2.750716 2.401997 1.392870 0.000000 10 C 3.771401 4.184032 3.658672 2.458606 0.000000 11 C 2.460876 3.660904 4.204069 3.774714 2.975964 12 H 1.090440 2.155550 3.411224 3.837279 4.664064 13 H 2.156148 1.090423 2.164654 3.387847 5.262019 14 H 3.400401 2.170870 1.084439 2.161075 4.507274 15 H 3.828270 3.397368 2.167238 1.091714 2.688189 16 H 4.232309 4.885991 4.575586 3.467678 1.081562 17 H 3.466956 4.574695 4.902078 4.232255 2.745478 18 H 4.640763 4.831258 4.021659 2.722712 1.080623 19 H 2.729060 4.031974 4.855348 4.645621 4.055989 11 12 13 14 15 11 C 0.000000 12 H 2.668747 0.000000 13 H 4.514439 2.493326 0.000000 14 H 5.277475 4.306579 2.494146 0.000000 15 H 4.668889 4.908699 4.296903 2.513243 0.000000 16 H 2.746664 4.959200 5.947025 5.483276 3.767745 17 H 1.079601 3.747637 5.488926 5.959025 4.965416 18 H 4.056524 5.604557 5.889132 4.681713 2.505392 19 H 1.080035 2.483595 4.697024 5.909408 5.607417 16 17 18 19 16 H 0.000000 17 H 2.141717 0.000000 18 H 1.803819 3.774805 0.000000 19 H 3.774657 1.800984 5.136540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954345 1.1017074 0.9364882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5567051968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953540456243E-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=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-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=5.59D-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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17306 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.830055 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.610813 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.612414 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021855 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.930431 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.345810 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.005661 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.339782 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.877239 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319874 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358010 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832239 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 0.863395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.833277 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856833 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841050 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843404 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 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 H 0.000000 18 H 0.000000 19 H 0.838986 Mulliken charges: 1 1 S 1.169945 2 O -0.610813 3 O -0.612414 4 C -0.021855 5 C 0.069569 6 C -0.345810 7 C -0.005661 8 C -0.339782 9 C 0.122761 10 C -0.319874 11 C -0.358010 12 H 0.167761 13 H 0.136605 14 H 0.166723 15 H 0.143167 16 H 0.161127 17 H 0.158950 18 H 0.156596 19 H 0.161014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.169945 2 O -0.610813 3 O -0.612414 4 C -0.021855 5 C 0.069569 6 C -0.178049 7 C 0.130944 8 C -0.173059 9 C 0.265928 10 C -0.002151 11 C -0.038045 APT charges: 1 1 S 1.169945 2 O -0.610813 3 O -0.612414 4 C -0.021855 5 C 0.069569 6 C -0.345810 7 C -0.005661 8 C -0.339782 9 C 0.122761 10 C -0.319874 11 C -0.358010 12 H 0.167761 13 H 0.136605 14 H 0.166723 15 H 0.143167 16 H 0.161127 17 H 0.158950 18 H 0.156596 19 H 0.161014 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.169945 2 O -0.610813 3 O -0.612414 4 C -0.021855 5 C 0.069569 6 C -0.178049 7 C 0.130944 8 C -0.173059 9 C 0.265928 10 C -0.002151 11 C -0.038045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6155 Y= -1.0776 Z= 1.4838 Tot= 1.9344 N-N= 3.495567051968D+02 E-N=-6.274472251421D+02 KE=-3.453933978792D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.750 17.918 123.302 17.780 5.507 75.220 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000738 -0.000001728 0.000011723 2 8 -0.000004475 -0.000003539 -0.000012063 3 8 0.000000535 0.000000368 0.000000723 4 6 -0.000001043 0.000002414 -0.000001798 5 6 -0.000001310 0.000003459 -0.000003076 6 6 0.000001669 0.000011712 -0.000000208 7 6 0.000001116 -0.000011404 -0.000003927 8 6 0.000007247 -0.000000567 0.000007184 9 6 -0.000007764 -0.000000691 0.000000749 10 6 -0.000000343 0.000000354 0.000001628 11 6 -0.000001403 -0.000001580 0.000001389 12 1 0.000002402 0.000000645 -0.000000285 13 1 -0.000000904 -0.000000208 0.000000458 14 1 -0.000001212 -0.000000244 0.000001013 15 1 0.000005923 0.000000856 -0.000002984 16 1 -0.000000289 -0.000000448 0.000000077 17 1 0.000000271 0.000000373 -0.000000579 18 1 0.000000251 0.000000150 -0.000000183 19 1 0.000000068 0.000000078 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012063 RMS 0.000003908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 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 16 0 1.575671 0.126167 -0.427580 2 8 0 0.765957 -0.806009 -1.205507 3 8 0 1.837810 1.513878 -0.615116 4 6 0 -1.468673 -0.003321 -0.372150 5 6 0 -0.824335 0.801955 0.699170 6 6 0 0.209464 0.096933 1.488649 7 6 0 0.170167 -1.276949 1.604799 8 6 0 -0.446388 -2.054477 0.590415 9 6 0 -0.975718 -1.399047 -0.506456 10 6 0 -2.452181 0.449955 -1.162108 11 6 0 -1.163540 2.070533 0.973909 12 1 0 0.767391 0.702133 2.204066 13 1 0 0.710770 -1.784897 2.404214 14 1 0 -0.364137 -3.136158 0.613151 15 1 0 -1.260379 -1.942774 -1.408707 16 1 0 -2.866693 1.445815 -1.086747 17 1 0 -1.924397 2.616595 0.436480 18 1 0 -2.910767 -0.141718 -1.941438 19 1 0 -0.695018 2.654657 1.752317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459370 0.000000 3 O 1.424650 2.622844 0.000000 4 C 3.047601 2.516419 3.646060 0.000000 5 C 2.736108 2.956750 3.053063 1.487067 0.000000 6 C 2.353574 2.895421 3.014145 2.507742 1.479552 7 C 2.841609 2.911111 3.936720 2.866401 2.476094 8 C 3.143285 2.500756 4.404999 2.485727 2.883379 9 C 2.973564 1.968196 4.051281 1.486302 2.514132 10 C 4.107062 3.454814 4.453667 1.340440 2.497627 11 C 3.639782 4.092348 3.441362 2.491155 1.341578 12 H 2.812582 3.728228 3.122901 3.483466 2.192777 13 H 3.524100 3.740501 4.611777 3.953755 3.457677 14 H 3.935574 3.164525 5.289616 3.464893 3.965844 15 H 3.645038 2.332286 4.709246 2.208917 3.488096 16 H 4.680873 4.275624 4.728575 2.136610 2.788419 17 H 4.381702 4.652779 4.059069 2.779484 2.138238 18 H 4.742537 3.808041 5.200876 2.135756 3.495215 19 H 4.037479 4.781148 3.649840 3.489520 2.135028 6 7 8 9 10 6 C 0.000000 7 C 1.379342 0.000000 8 C 2.421885 1.419037 0.000000 9 C 2.760988 2.405277 1.383078 0.000000 10 C 3.772995 4.185054 3.656053 2.455327 0.000000 11 C 2.458698 3.658200 4.204412 3.776869 2.974800 12 H 1.090583 2.152339 3.417020 3.847118 4.664800 13 H 2.151941 1.090563 2.168307 3.386019 5.264739 14 H 3.398292 2.173823 1.085042 2.155251 4.513499 15 H 3.836080 3.401617 2.161376 1.091204 2.684465 16 H 4.232599 4.886756 4.574144 3.464933 1.081312 17 H 3.465418 4.572948 4.901747 4.232553 2.743787 18 H 4.643091 4.832877 4.017722 2.717437 1.080618 19 H 2.725722 4.028378 4.856725 4.649017 4.054898 11 12 13 14 15 11 C 0.000000 12 H 2.667265 0.000000 13 H 4.519198 2.495713 0.000000 14 H 5.280040 4.306256 2.487818 0.000000 15 H 4.668283 4.915232 4.295197 2.513030 0.000000 16 H 2.745416 4.958738 5.951685 5.490620 3.763832 17 H 1.079776 3.746365 5.494472 5.963203 4.963213 18 H 4.055380 5.605902 5.890693 4.688061 2.500277 19 H 1.080108 2.480941 4.702217 5.911067 5.607858 16 17 18 19 16 H 0.000000 17 H 2.139830 0.000000 18 H 1.803525 3.773025 0.000000 19 H 3.773295 1.801180 5.135473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2930840 1.0959181 0.9333981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2233465592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.090397 0.004483 0.031447 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) = 0.917676356596E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-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=9.73D-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=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.83D-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 16 0.002271710 0.001000627 -0.002711163 2 8 0.004019149 0.000938597 -0.002290264 3 8 0.000605103 0.000220742 0.000126351 4 6 -0.000423337 -0.000419556 0.000260457 5 6 -0.000185553 -0.000196408 0.000161414 6 6 -0.002211660 0.000040898 0.002515777 7 6 0.000121708 -0.000065358 0.000392575 8 6 -0.000348550 -0.000391907 0.000039478 9 6 -0.004103442 -0.001289952 0.001785882 10 6 0.000223276 0.000201388 -0.000055430 11 6 0.000128860 -0.000056068 -0.000193498 12 1 -0.000138873 0.000001877 0.000143216 13 1 0.000106497 -0.000003984 -0.000158401 14 1 0.000174270 0.000068767 -0.000053980 15 1 -0.000363163 -0.000109187 0.000149528 16 1 0.000114868 0.000046209 -0.000090414 17 1 0.000055552 0.000015264 -0.000064269 18 1 -0.000031423 0.000006636 0.000037816 19 1 -0.000014996 -0.000008585 0.000004926 ------------------------------------------------------------------- Cartesian Forces: Max 0.004103442 RMS 0.001112715 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 = 0.000006798 at pt 18 Maximum DWI gradient std dev = 0.039364617 at pt 21 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.30500 # 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 16 0 1.580298 0.127692 -0.434160 2 8 0 0.784690 -0.800681 -1.214813 3 8 0 1.840614 1.515160 -0.614569 4 6 0 -1.470966 -0.005595 -0.370182 5 6 0 -0.825833 0.800637 0.700154 6 6 0 0.196205 0.094703 1.503697 7 6 0 0.171173 -1.274659 1.607434 8 6 0 -0.449606 -2.055922 0.588280 9 6 0 -0.999291 -1.408102 -0.493855 10 6 0 -2.451128 0.451411 -1.162735 11 6 0 -1.162882 2.070469 0.972616 12 1 0 0.758444 0.702533 2.213589 13 1 0 0.721147 -1.787736 2.396961 14 1 0 -0.351308 -3.136665 0.609800 15 1 0 -1.282044 -1.948627 -1.398192 16 1 0 -2.858984 1.450176 -1.092926 17 1 0 -1.920561 2.617861 0.431751 18 1 0 -2.912934 -0.141023 -1.939585 19 1 0 -0.695876 2.654348 1.752217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.450616 0.000000 3 O 1.423159 2.615031 0.000000 4 C 3.054844 2.536443 3.652257 0.000000 5 C 2.743900 2.970707 3.057610 1.487221 0.000000 6 C 2.381615 2.922041 3.034606 2.510168 1.479387 7 C 2.849618 2.926796 3.937947 2.866724 2.474678 8 C 3.151835 2.519973 4.409602 2.483076 2.883400 9 C 3.002750 2.017753 4.077388 1.484856 2.516798 10 C 4.109503 3.470009 4.455457 1.340788 2.496778 11 C 3.643959 4.101388 3.442167 2.491599 1.341757 12 H 2.831336 3.743565 3.135273 3.485339 2.193181 13 H 3.524521 3.744759 4.607781 3.954550 3.460054 14 H 3.934080 3.174354 5.286122 3.466641 3.966823 15 H 3.665168 2.371243 4.728940 2.206324 3.488500 16 H 4.678692 4.284573 4.724327 2.137340 2.787605 17 H 4.382551 4.660041 4.056744 2.779884 2.138405 18 H 4.746330 3.825293 5.205269 2.135565 3.494415 19 H 4.042920 4.788796 3.651467 3.490078 2.135409 6 7 8 9 10 6 C 0.000000 7 C 1.373514 0.000000 8 C 2.424923 1.426329 0.000000 9 C 2.770894 2.408985 1.375806 0.000000 10 C 3.774318 4.186838 3.654978 2.452145 0.000000 11 C 2.456179 3.656854 4.205185 3.778592 2.973323 12 H 1.090650 2.149791 3.422002 3.856769 4.665188 13 H 2.148735 1.090446 2.171155 3.385388 5.267689 14 H 3.397141 2.176080 1.085417 2.150783 4.519448 15 H 3.844655 3.405856 2.156510 1.090844 2.679996 16 H 4.232486 4.888611 4.574306 3.462238 1.081088 17 H 3.463538 4.572669 4.902292 4.232477 2.741787 18 H 4.645267 4.835100 4.015585 2.712499 1.080619 19 H 2.722013 4.026144 4.858194 4.651925 4.053491 11 12 13 14 15 11 C 0.000000 12 H 2.665100 0.000000 13 H 4.523723 2.497290 0.000000 14 H 5.282474 4.306174 2.482683 0.000000 15 H 4.667768 4.923129 4.294397 2.511919 0.000000 16 H 2.743718 4.957600 5.956570 5.497893 3.759227 17 H 1.079930 3.744395 5.499996 5.967314 4.960767 18 H 4.053923 5.607090 5.892694 4.694163 2.494061 19 H 1.080180 2.477396 4.706991 5.912672 5.608569 16 17 18 19 16 H 0.000000 17 H 2.137468 0.000000 18 H 1.803234 3.770873 0.000000 19 H 3.771460 1.801337 5.134087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900231 1.0894542 0.9297461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8273087331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.000013 -0.000031 -0.000004 Rot= 1.000000 0.000009 -0.000028 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) = 0.827849378567E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-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=5.47D-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 16 0.003613246 0.001432720 -0.004563870 2 8 0.006456100 0.001536820 -0.003604909 3 8 0.001042620 0.000499755 0.000230361 4 6 -0.000790089 -0.000663048 0.000567462 5 6 -0.000456769 -0.000385108 0.000372254 6 6 -0.003546186 -0.000276667 0.003935058 7 6 0.000166942 0.000110778 0.000587326 8 6 -0.000614714 -0.000481467 -0.000071577 9 6 -0.006249107 -0.002116788 0.003073823 10 6 0.000336773 0.000402378 -0.000156994 11 6 0.000188684 -0.000032491 -0.000380731 12 1 -0.000244661 0.000004327 0.000249576 13 1 0.000193770 -0.000033109 -0.000194215 14 1 0.000264069 0.000050087 -0.000076313 15 1 -0.000584693 -0.000175497 0.000251501 16 1 0.000196770 0.000087403 -0.000151531 17 1 0.000101187 0.000028796 -0.000113389 18 1 -0.000051772 0.000020663 0.000049514 19 1 -0.000022169 -0.000009551 -0.000003345 ------------------------------------------------------------------- Cartesian Forces: Max 0.006456100 RMS 0.001775355 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 = 0.000005549 at pt 14 Maximum DWI gradient std dev = 0.025509850 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30498 NET REACTION COORDINATE UP TO THIS POINT = 0.60998 # 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 16 0 1.585370 0.129520 -0.440833 2 8 0 0.803091 -0.796196 -1.224883 3 8 0 1.843707 1.516884 -0.613886 4 6 0 -1.474029 -0.008047 -0.367668 5 6 0 -0.827963 0.799054 0.701700 6 6 0 0.182764 0.092585 1.518478 7 6 0 0.172033 -1.273132 1.609944 8 6 0 -0.452454 -2.057475 0.586947 9 6 0 -1.022283 -1.416565 -0.481459 10 6 0 -2.449973 0.453111 -1.163524 11 6 0 -1.162201 2.070481 0.971054 12 1 0 0.747326 0.702530 2.224793 13 1 0 0.730802 -1.790347 2.390402 14 1 0 -0.339744 -3.137206 0.606777 15 1 0 -1.306870 -1.955486 -1.385919 16 1 0 -2.850235 1.455148 -1.099867 17 1 0 -1.916020 2.619453 0.426167 18 1 0 -2.915245 -0.139942 -1.937831 19 1 0 -0.696727 2.654154 1.751814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443483 0.000000 3 O 1.421782 2.608934 0.000000 4 C 3.063364 2.557591 3.659700 0.000000 5 C 2.752786 2.986114 3.063310 1.487400 0.000000 6 C 2.409889 2.949706 3.055214 2.512495 1.479119 7 C 2.858433 2.943119 3.940064 2.867213 2.473631 8 C 3.161013 2.539674 4.414793 2.480939 2.883388 9 C 3.031811 2.066283 4.103237 1.483559 2.519244 10 C 4.112297 3.485248 4.457510 1.341089 2.495926 11 C 3.648274 4.111247 3.442962 2.491925 1.341937 12 H 2.852407 3.761589 3.150131 3.487146 2.193323 13 H 3.525913 3.750179 4.604571 3.955353 3.462146 14 H 3.933833 3.184553 5.283751 3.468109 3.967557 15 H 3.688562 2.412845 4.751792 2.203927 3.489268 16 H 4.676132 4.293131 4.719437 2.137989 2.786698 17 H 4.383057 4.667568 4.053753 2.780159 2.138607 18 H 4.750700 3.842524 5.210137 2.135396 3.493649 19 H 4.048388 4.797405 3.652906 3.490518 2.135734 6 7 8 9 10 6 C 0.000000 7 C 1.368818 0.000000 8 C 2.427758 1.432377 0.000000 9 C 2.780183 2.412660 1.370022 0.000000 10 C 3.775501 4.188909 3.654760 2.449327 0.000000 11 C 2.453707 3.656242 4.206103 3.780061 2.971643 12 H 1.090709 2.147613 3.426316 3.865990 4.665364 13 H 2.146166 1.090343 2.173454 3.385351 5.270751 14 H 3.396434 2.177851 1.085779 2.147259 4.525197 15 H 3.853456 3.409980 2.152354 1.090630 2.675347 16 H 4.232185 4.890879 4.575283 3.459852 1.080898 17 H 3.461661 4.573129 4.903216 4.232256 2.739573 18 H 4.647343 4.837574 4.014571 2.708153 1.080622 19 H 2.718379 4.024729 4.859633 4.654486 4.051870 11 12 13 14 15 11 C 0.000000 12 H 2.662601 0.000000 13 H 4.528134 2.498426 0.000000 14 H 5.284803 4.306190 2.478188 0.000000 15 H 4.667404 4.931735 4.294180 2.510505 0.000000 16 H 2.741680 4.956031 5.961463 5.504990 3.754494 17 H 1.080053 3.742066 5.505472 5.971297 4.958305 18 H 4.052252 5.608175 5.895006 4.700195 2.487504 19 H 1.080243 2.473425 4.711605 5.914253 5.609494 16 17 18 19 16 H 0.000000 17 H 2.134747 0.000000 18 H 1.802976 3.768448 0.000000 19 H 3.769257 1.801449 5.132473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2866886 1.0826955 0.9258062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4054548761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = 0.707755854233E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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=6.27D-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=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.05D-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=5.20D-07 Max=4.67D-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 16 0.004604842 0.001854133 -0.005560682 2 8 0.007569402 0.001533457 -0.004560998 3 8 0.001376564 0.000811789 0.000334299 4 6 -0.001189127 -0.000827180 0.000880007 5 6 -0.000787442 -0.000548658 0.000632183 6 6 -0.004266911 -0.000443793 0.004576172 7 6 0.000178307 0.000043281 0.000679725 8 6 -0.000674883 -0.000560419 0.000026738 9 6 -0.007169109 -0.002407549 0.003707337 10 6 0.000419264 0.000577174 -0.000255252 11 6 0.000223541 0.000002921 -0.000551463 12 1 -0.000344135 -0.000004965 0.000337035 13 1 0.000219803 -0.000042478 -0.000192806 14 1 0.000276401 0.000037314 -0.000078445 15 1 -0.000750878 -0.000220955 0.000349245 16 1 0.000261732 0.000120939 -0.000199528 17 1 0.000141107 0.000043189 -0.000159063 18 1 -0.000063750 0.000037848 0.000051096 19 1 -0.000024729 -0.000006049 -0.000015599 ------------------------------------------------------------------- Cartesian Forces: Max 0.007569402 RMS 0.002122004 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 = 0.000003915 at pt 67 Maximum DWI gradient std dev = 0.014403517 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.91499 # 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 16 0 1.590861 0.131624 -0.447631 2 8 0 0.821112 -0.792561 -1.235687 3 8 0 1.847128 1.519072 -0.613034 4 6 0 -1.477970 -0.010671 -0.364513 5 6 0 -0.830876 0.797177 0.703900 6 6 0 0.169189 0.090466 1.532861 7 6 0 0.172770 -1.272330 1.612345 8 6 0 -0.454934 -2.059129 0.586380 9 6 0 -1.044455 -1.424395 -0.469207 10 6 0 -2.448700 0.455097 -1.164507 11 6 0 -1.161499 2.070599 0.969175 12 1 0 0.734026 0.702062 2.237596 13 1 0 0.739611 -1.792710 2.384697 14 1 0 -0.329702 -3.137837 0.604197 15 1 0 -1.334464 -1.963197 -1.371880 16 1 0 -2.840415 1.460748 -1.107566 17 1 0 -1.910720 2.621395 0.419613 18 1 0 -2.917566 -0.138343 -1.936349 19 1 0 -0.697488 2.654173 1.750954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437937 0.000000 3 O 1.420578 2.604621 0.000000 4 C 3.073252 2.579937 3.668536 0.000000 5 C 2.762932 3.003053 3.070367 1.487567 0.000000 6 C 2.438277 2.978187 3.075916 2.514636 1.478765 7 C 2.868025 2.960036 3.943059 2.867873 2.472941 8 C 3.170781 2.559769 4.420588 2.479310 2.883335 9 C 3.060482 2.113539 4.128673 1.482400 2.521344 10 C 4.115409 3.500484 4.459854 1.341360 2.495059 11 C 3.652732 4.121875 3.443749 2.492101 1.342120 12 H 2.875763 3.782219 3.167427 3.488823 2.193214 13 H 3.528423 3.756876 4.602270 3.956196 3.463960 14 H 3.935007 3.195288 5.282711 3.469306 3.968053 15 H 3.714840 2.456714 4.777506 2.201758 3.490290 16 H 4.673145 4.301232 4.713917 2.138565 2.785674 17 H 4.383165 4.675256 4.050049 2.780270 2.138844 18 H 4.755531 3.859617 5.215409 2.135277 3.492905 19 H 4.053834 4.806886 3.654034 3.490809 2.136013 6 7 8 9 10 6 C 0.000000 7 C 1.365117 0.000000 8 C 2.430250 1.437243 0.000000 9 C 2.788551 2.416117 1.365535 0.000000 10 C 3.776519 4.191303 3.655412 2.447005 0.000000 11 C 2.451408 3.656381 4.207186 3.781220 2.969736 12 H 1.090752 2.145734 3.429914 3.874480 4.665302 13 H 2.144145 1.090243 2.175284 3.385752 5.273975 14 H 3.396064 2.179210 1.086100 2.144517 4.530744 15 H 3.862127 3.413891 2.148850 1.090519 2.670706 16 H 4.231695 4.893559 4.577063 3.457893 1.080749 17 H 3.459905 4.574346 4.904531 4.231883 2.737098 18 H 4.649283 4.840386 4.014740 2.704622 1.080623 19 H 2.715012 4.024176 4.861099 4.656632 4.050012 11 12 13 14 15 11 C 0.000000 12 H 2.659849 0.000000 13 H 4.532447 2.499111 0.000000 14 H 5.287050 4.306313 2.474465 0.000000 15 H 4.667116 4.940706 4.294499 2.508825 0.000000 16 H 2.739257 4.954022 5.966362 5.511878 3.749821 17 H 1.080151 3.739463 5.510910 5.975152 4.955805 18 H 4.050342 5.609120 5.897738 4.706206 2.480913 19 H 1.080298 2.469168 4.716106 5.915886 5.610520 16 17 18 19 16 H 0.000000 17 H 2.131597 0.000000 18 H 1.802756 3.765694 0.000000 19 H 3.766634 1.801520 5.130604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831039 1.0756777 0.9215889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9597393262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = 0.573626035236E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-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=6.29D-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=8.30D-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=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 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 16 0.005162683 0.002126169 -0.006060499 2 8 0.007894245 0.001332670 -0.005064067 3 8 0.001600662 0.001056829 0.000428750 4 6 -0.001541047 -0.000916130 0.001147833 5 6 -0.001108865 -0.000672580 0.000885212 6 6 -0.004550869 -0.000574346 0.004708896 7 6 0.000164513 -0.000072400 0.000700764 8 6 -0.000653923 -0.000593006 0.000161526 9 6 -0.007279097 -0.002405021 0.003955932 10 6 0.000479375 0.000708407 -0.000339315 11 6 0.000241406 0.000041482 -0.000692679 12 1 -0.000418520 -0.000018802 0.000395056 13 1 0.000215732 -0.000043603 -0.000171657 14 1 0.000251224 0.000023769 -0.000070033 15 1 -0.000847678 -0.000243609 0.000425660 16 1 0.000305933 0.000139755 -0.000228831 17 1 0.000170532 0.000052768 -0.000193449 18 1 -0.000064581 0.000056241 0.000042694 19 1 -0.000021726 0.000001405 -0.000031793 ------------------------------------------------------------------- Cartesian Forces: Max 0.007894245 RMS 0.002257673 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 = 0.000002580 at pt 45 Maximum DWI gradient std dev = 0.009817986 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 1.22002 # 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 16 0 1.596670 0.133950 -0.454600 2 8 0 0.838789 -0.789619 -1.246996 3 8 0 1.850856 1.521643 -0.612003 4 6 0 -1.482759 -0.013436 -0.360728 5 6 0 -0.834591 0.795023 0.706760 6 6 0 0.155559 0.088247 1.546780 7 6 0 0.173390 -1.272124 1.614646 8 6 0 -0.457125 -2.060854 0.586445 9 6 0 -1.065700 -1.431629 -0.457046 10 6 0 -2.447295 0.457334 -1.165687 11 6 0 -1.160770 2.070823 0.966986 12 1 0 0.718875 0.701118 2.251679 13 1 0 0.747608 -1.794852 2.379800 14 1 0 -0.321143 -3.138580 0.602062 15 1 0 -1.364100 -1.971502 -1.356290 16 1 0 -2.829692 1.466820 -1.115838 17 1 0 -1.904766 2.623598 0.412180 18 1 0 -2.919690 -0.136183 -1.935311 19 1 0 -0.698044 2.654487 1.749519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.433615 0.000000 3 O 1.419534 2.601812 0.000000 4 C 3.084383 2.603366 3.678667 0.000000 5 C 2.774312 3.021332 3.078755 1.487702 0.000000 6 C 2.466660 3.007097 3.096611 2.516548 1.478365 7 C 2.878289 2.977341 3.946769 2.868663 2.472525 8 C 3.181040 2.580104 4.426888 2.478101 2.883226 9 C 3.088569 2.159462 4.153568 1.481379 2.523060 10 C 4.118722 3.515658 4.462445 1.341609 2.494174 11 C 3.657303 4.133047 3.444517 2.492115 1.342303 12 H 2.901060 3.804917 3.186740 3.490336 2.192909 13 H 3.531998 3.764632 4.600780 3.957079 3.465526 14 H 3.937511 3.206567 5.282916 3.470279 3.968352 15 H 3.743278 2.502301 4.805409 2.199828 3.491449 16 H 4.669739 4.308883 4.707906 2.139060 2.784529 17 H 4.382889 4.682949 4.045733 2.780185 2.139098 18 H 4.760566 3.876458 5.220885 2.135216 3.492180 19 H 4.059183 4.816931 3.654725 3.490951 2.136259 6 7 8 9 10 6 C 0.000000 7 C 1.362179 0.000000 8 C 2.432336 1.441125 0.000000 9 C 2.795856 2.419234 1.362043 0.000000 10 C 3.777374 4.193957 3.656777 2.445232 0.000000 11 C 2.449386 3.657150 4.208407 3.782073 2.967623 12 H 1.090788 2.144072 3.432851 3.882075 4.665024 13 H 2.142547 1.090152 2.176754 3.386401 5.277332 14 H 3.395901 2.180263 1.086383 2.142372 4.536084 15 H 3.870367 3.417524 2.145882 1.090480 2.666249 16 H 4.231043 4.896515 4.579446 3.456397 1.080636 17 H 3.458361 4.576167 4.906131 4.231365 2.734355 18 H 4.651073 4.843522 4.015949 2.701986 1.080620 19 H 2.712072 4.024409 4.862636 4.658374 4.047936 11 12 13 14 15 11 C 0.000000 12 H 2.656990 0.000000 13 H 4.536673 2.499421 0.000000 14 H 5.289236 4.306524 2.471474 0.000000 15 H 4.666835 4.949658 4.295216 2.506985 0.000000 16 H 2.736471 4.951646 5.971186 5.518488 3.745375 17 H 1.080231 3.736734 5.516277 5.978847 4.953256 18 H 4.048209 5.609912 5.900885 4.712228 2.474575 19 H 1.080342 2.464848 4.720571 5.917629 5.611547 16 17 18 19 16 H 0.000000 17 H 2.128018 0.000000 18 H 1.802568 3.762602 0.000000 19 H 3.763609 1.801557 5.128501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2793610 1.0684804 0.9171493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4977342511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000149 -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) = 0.435728677974E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-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=7.97D-05 Max=8.49D-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=8.41D-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 16 0.005381378 0.002268058 -0.006250481 2 8 0.007774302 0.001090789 -0.005219837 3 8 0.001731920 0.001210392 0.000507750 4 6 -0.001812117 -0.000948216 0.001350629 5 6 -0.001381383 -0.000752809 0.001099300 6 6 -0.004556660 -0.000672279 0.004552874 7 6 0.000136205 -0.000183838 0.000682988 8 6 -0.000606088 -0.000595669 0.000285309 9 6 -0.006954704 -0.002256980 0.003971182 10 6 0.000524420 0.000788143 -0.000402850 11 6 0.000250123 0.000074751 -0.000795884 12 1 -0.000463692 -0.000033503 0.000423085 13 1 0.000197719 -0.000040752 -0.000145013 14 1 0.000211975 0.000012080 -0.000057666 15 1 -0.000881922 -0.000246159 0.000476907 16 1 0.000329728 0.000145784 -0.000240949 17 1 0.000188461 0.000056698 -0.000214923 18 1 -0.000055686 0.000072579 0.000027212 19 1 -0.000013979 0.000010929 -0.000049632 ------------------------------------------------------------------- Cartesian Forces: Max 0.007774302 RMS 0.002265591 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= -0.0004320233 Current lowest Hessian eigenvalue = 0.0000523170 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007486102 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.52507 # 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 16 0 1.602713 0.136452 -0.461769 2 8 0 0.856174 -0.787213 -1.258625 3 8 0 1.854863 1.524506 -0.610791 4 6 0 -1.488327 -0.016309 -0.356354 5 6 0 -0.839081 0.792627 0.710250 6 6 0 0.141938 0.085875 1.560209 7 6 0 0.173891 -1.272389 1.616865 8 6 0 -0.459117 -2.062634 0.587022 9 6 0 -1.086021 -1.438326 -0.444939 10 6 0 -2.445745 0.459768 -1.167053 11 6 0 -1.160006 2.071146 0.964513 12 1 0 0.702289 0.699715 2.266672 13 1 0 0.754881 -1.796805 2.375604 14 1 0 -0.313927 -3.139439 0.600336 15 1 0 -1.395025 -1.980135 -1.339435 16 1 0 -2.818281 1.473177 -1.124484 17 1 0 -1.898298 2.625959 0.404021 18 1 0 -2.921414 -0.133475 -1.934856 19 1 0 -0.698281 2.655148 1.747432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430195 0.000000 3 O 1.418619 2.600214 0.000000 4 C 3.096607 2.627750 3.689955 0.000000 5 C 2.786854 3.040765 3.088387 1.487797 0.000000 6 C 2.494959 3.036156 3.117213 2.518217 1.477947 7 C 2.889133 2.994887 3.951043 2.869547 2.472318 8 C 3.191721 2.600597 4.433603 2.477231 2.883066 9 C 3.116007 2.204122 4.177880 1.480483 2.524399 10 C 4.122133 3.530725 4.465236 1.341839 2.493277 11 C 3.661959 4.144580 3.445263 2.491978 1.342480 12 H 2.927870 3.829146 3.207570 3.491669 2.192466 13 H 3.536522 3.773216 4.599959 3.957997 3.466883 14 H 3.941198 3.218360 5.284209 3.471082 3.968502 15 H 3.773152 2.549018 4.834791 2.198128 3.492634 16 H 4.665963 4.316130 4.701573 2.139479 2.783276 17 H 4.382273 4.690549 4.040948 2.779898 2.139351 18 H 4.765561 3.892921 5.226363 2.135213 3.491469 19 H 4.064354 4.827272 3.654875 3.490956 2.136482 6 7 8 9 10 6 C 0.000000 7 C 1.359821 0.000000 8 C 2.434019 1.444217 0.000000 9 C 2.802087 2.421972 1.359306 0.000000 10 C 3.778076 4.196792 3.658686 2.443985 0.000000 11 C 2.447696 3.658425 4.209736 3.782648 2.965339 12 H 1.090818 2.142580 3.435209 3.888716 4.664565 13 H 2.141273 1.090067 2.177953 3.387165 5.280772 14 H 3.395853 2.181094 1.086631 2.140680 4.541212 15 H 3.877962 3.420835 2.143354 1.090488 2.662115 16 H 4.230257 4.899614 4.582233 3.455337 1.080552 17 H 3.457074 4.578436 4.907915 4.230715 2.731366 18 H 4.652711 4.846933 4.018013 2.700215 1.080610 19 H 2.709646 4.025330 4.864279 4.659760 4.045683 11 12 13 14 15 11 C 0.000000 12 H 2.654164 0.000000 13 H 4.540817 2.499449 0.000000 14 H 5.291377 4.306794 2.469128 0.000000 15 H 4.666507 4.958259 4.296187 2.505089 0.000000 16 H 2.733376 4.948999 5.975858 5.524764 3.741287 17 H 1.080297 3.734024 5.521534 5.982356 4.950660 18 H 4.045893 5.610550 5.904395 4.718263 2.468713 19 H 1.080376 2.460675 4.725057 5.919526 5.612491 16 17 18 19 16 H 0.000000 17 H 2.124054 0.000000 18 H 1.802407 3.759201 0.000000 19 H 3.760234 1.801568 5.126206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755384 1.0611649 0.9125356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0257163162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000179 -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) = 0.300109671298E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.41D-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=1.74D-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=9.50D-08 Max=8.17D-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 16 0.005364265 0.002311407 -0.006242214 2 8 0.007426766 0.000876366 -0.005143149 3 8 0.001790067 0.001279721 0.000567243 4 6 -0.001993828 -0.000939993 0.001484231 5 6 -0.001585574 -0.000791204 0.001259106 6 6 -0.004396372 -0.000738912 0.004253296 7 6 0.000098341 -0.000266754 0.000646823 8 6 -0.000562839 -0.000579535 0.000379291 9 6 -0.006437260 -0.002053450 0.003853767 10 6 0.000557333 0.000816528 -0.000443681 11 6 0.000254020 0.000097822 -0.000857745 12 1 -0.000481989 -0.000046570 0.000426441 13 1 0.000175393 -0.000036327 -0.000119999 14 1 0.000171602 0.000003080 -0.000045252 15 1 -0.000868757 -0.000234544 0.000503715 16 1 0.000336270 0.000141801 -0.000239534 17 1 0.000195930 0.000055627 -0.000224115 18 1 -0.000040158 0.000084500 0.000008431 19 1 -0.000003209 0.000020435 -0.000066657 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426766 RMS 0.002200541 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 = 0.000000935 at pt 45 Maximum DWI gradient std dev = 0.005972438 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.83013 # 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 16 0 1.608927 0.139098 -0.469144 2 8 0 0.873329 -0.785205 -1.270448 3 8 0 1.859119 1.527580 -0.609406 4 6 0 -1.494585 -0.019261 -0.351450 5 6 0 -0.844287 0.790034 0.714317 6 6 0 0.128379 0.083338 1.573155 7 6 0 0.174256 -1.273016 1.619018 8 6 0 -0.461010 -2.064452 0.588015 9 6 0 -1.105494 -1.444561 -0.432865 10 6 0 -2.444047 0.462322 -1.168584 11 6 0 -1.159201 2.071550 0.961805 12 1 0 0.684686 0.697893 2.282230 13 1 0 0.761535 -1.798595 2.371975 14 1 0 -0.307877 -3.140403 0.598967 15 1 0 -1.426579 -1.988874 -1.321612 16 1 0 -2.806401 1.479631 -1.133319 17 1 0 -1.891461 2.628380 0.395322 18 1 0 -2.922574 -0.130296 -1.935069 19 1 0 -0.698106 2.656167 1.744672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427420 0.000000 3 O 1.417798 2.599564 0.000000 4 C 3.109777 2.652969 3.702241 0.000000 5 C 2.800456 3.061188 3.099132 1.487853 0.000000 6 C 2.523116 3.065190 3.137653 2.519652 1.477532 7 C 2.900477 3.012586 3.955752 2.870484 2.472263 8 C 3.202789 2.621224 4.440666 2.476626 2.882871 9 C 3.142829 2.247674 4.201633 1.479696 2.525405 10 C 4.125565 3.545657 4.468186 1.342053 2.492377 11 C 3.666677 4.156342 3.445992 2.491709 1.342649 12 H 2.955762 3.854437 3.229432 3.492822 2.191939 13 H 3.541847 3.782419 4.599648 3.958933 3.468067 14 H 3.945900 3.230622 5.286408 3.471757 3.968548 15 H 3.803848 2.596347 4.865028 2.196637 3.493766 16 H 4.661897 4.323043 4.695089 2.139827 2.781941 17 H 4.381386 4.698022 4.035850 2.779422 2.139591 18 H 4.770326 3.908901 5.231684 2.135259 3.490778 19 H 4.069277 4.837706 3.654421 3.490848 2.136692 6 7 8 9 10 6 C 0.000000 7 C 1.357904 0.000000 8 C 2.435341 1.446687 0.000000 9 C 2.807318 2.424338 1.357137 0.000000 10 C 3.778642 4.199718 3.660964 2.443196 0.000000 11 C 2.446344 3.660076 4.211141 3.782991 2.962937 12 H 1.090845 2.141231 3.437083 3.894431 4.663966 13 H 2.140250 1.089988 2.178947 3.387958 5.284226 14 H 3.395861 2.181763 1.086849 2.139334 4.546106 15 H 3.884795 3.423803 2.141193 1.090524 2.658387 16 H 4.229370 4.902728 4.585235 3.454652 1.080492 17 H 3.456050 4.580994 4.909786 4.229951 2.728179 18 H 4.654201 4.850536 4.020722 2.699201 1.080594 19 H 2.707756 4.026820 4.866037 4.660858 4.043306 11 12 13 14 15 11 C 0.000000 12 H 2.651486 0.000000 13 H 4.544868 2.499283 0.000000 14 H 5.293473 4.307096 2.467315 0.000000 15 H 4.666104 4.966269 4.297281 2.503225 0.000000 16 H 2.730051 4.946188 5.980302 5.530656 3.737632 17 H 1.080355 3.731452 5.526631 5.985656 4.948032 18 H 4.043450 5.611045 5.908172 4.724270 2.463462 19 H 1.080401 2.456811 4.729584 5.921583 5.613303 16 17 18 19 16 H 0.000000 17 H 2.119784 0.000000 18 H 1.802267 3.755557 0.000000 19 H 3.756591 1.801558 5.123780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717003 1.0537721 0.9077868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5483896607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = 0.170139873967E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=6.34D-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=8.05D-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 16 0.005200715 0.002287371 -0.006100715 2 8 0.006977429 0.000707723 -0.004931569 3 8 0.001793685 0.001285331 0.000605678 4 6 -0.002092849 -0.000905124 0.001554739 5 6 -0.001717235 -0.000794044 0.001361691 6 6 -0.004143631 -0.000774896 0.003895625 7 6 0.000052789 -0.000316937 0.000603128 8 6 -0.000537194 -0.000551647 0.000443379 9 6 -0.005862910 -0.001840769 0.003664202 10 6 0.000578241 0.000799376 -0.000462609 11 6 0.000254698 0.000108761 -0.000879471 12 1 -0.000479086 -0.000056758 0.000412413 13 1 0.000153030 -0.000031399 -0.000099270 14 1 0.000135329 -0.000003101 -0.000034334 15 1 -0.000824858 -0.000214966 0.000509845 16 1 0.000329838 0.000130973 -0.000228991 17 1 0.000195012 0.000051039 -0.000223003 18 1 -0.000021630 0.000090832 -0.000010056 19 1 0.000008626 0.000028236 -0.000080682 ------------------------------------------------------------------- Cartesian Forces: Max 0.006977429 RMS 0.002096141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005107272 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 2.13521 # 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 16 0 1.615270 0.141863 -0.476714 2 8 0 0.890320 -0.783480 -1.282393 3 8 0 1.863591 1.530799 -0.607864 4 6 0 -1.501436 -0.022265 -0.346085 5 6 0 -0.850123 0.787292 0.718894 6 6 0 0.114928 0.080650 1.585640 7 6 0 0.174459 -1.273907 1.621120 8 6 0 -0.462905 -2.066296 0.589352 9 6 0 -1.124233 -1.450406 -0.420813 10 6 0 -2.442205 0.464912 -1.170249 11 6 0 -1.158352 2.072012 0.958926 12 1 0 0.666439 0.695700 2.298061 13 1 0 0.767656 -1.800243 2.368782 14 1 0 -0.302838 -3.141452 0.597912 15 1 0 -1.458260 -1.997557 -1.303087 16 1 0 -2.794252 1.486014 -1.142201 17 1 0 -1.884393 2.630778 0.386280 18 1 0 -2.923074 -0.126772 -1.935959 19 1 0 -0.697468 2.657514 1.741280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425107 0.000000 3 O 1.417042 2.599641 0.000000 4 C 3.123756 2.678921 3.715366 0.000000 5 C 2.814998 3.082469 3.110841 1.487875 0.000000 6 C 2.551093 3.094118 3.157882 2.520871 1.477131 7 C 2.912258 3.030406 3.960797 2.871432 2.472311 8 C 3.214230 2.642019 4.448034 2.476217 2.882652 9 C 3.169120 2.290314 4.224887 1.479003 2.526135 10 C 4.128977 3.560447 4.471272 1.342250 2.491489 11 C 3.671446 4.168261 3.446720 2.491336 1.342805 12 H 2.984358 3.880431 3.251917 3.493803 2.191373 13 H 3.547826 3.792088 4.599710 3.959859 3.469103 14 H 3.951470 3.243332 5.289352 3.472333 3.968525 15 H 3.834918 2.643906 4.895644 2.195334 3.494799 16 H 4.657628 4.329703 4.688606 2.140112 2.780562 17 H 4.380307 4.705386 4.030590 2.778786 2.139810 18 H 4.774738 3.924333 5.236749 2.135340 3.490113 19 H 4.073911 4.848103 3.653352 3.490655 2.136892 6 7 8 9 10 6 C 0.000000 7 C 1.356329 0.000000 8 C 2.436362 1.448674 0.000000 9 C 2.811674 2.426364 1.355400 0.000000 10 C 3.779089 4.202637 3.663446 2.442774 0.000000 11 C 2.445309 3.661975 4.212580 3.783156 2.960479 12 H 1.090868 2.140011 3.438565 3.899301 4.663272 13 H 2.139421 1.089913 2.179779 3.388727 5.287615 14 H 3.395891 2.182313 1.087040 2.138254 4.550731 15 H 3.890837 3.426430 2.139341 1.090576 2.655098 16 H 4.228416 4.905747 4.588285 3.454262 1.080450 17 H 3.455272 4.583695 4.911657 4.229101 2.724869 18 H 4.655550 4.854219 4.023852 2.698797 1.080573 19 H 2.706370 4.028742 4.867888 4.661735 4.040868 11 12 13 14 15 11 C 0.000000 12 H 2.649034 0.000000 13 H 4.548797 2.498995 0.000000 14 H 5.295512 4.307405 2.465924 0.000000 15 H 4.665623 4.973554 4.298401 2.501458 0.000000 16 H 2.726591 4.943317 5.984453 5.536116 3.734438 17 H 1.080406 3.729099 5.531511 5.988718 4.945405 18 H 4.040947 5.611416 5.912088 4.730163 2.458870 19 H 1.080419 2.453357 4.734125 5.923768 5.613970 16 17 18 19 16 H 0.000000 17 H 2.115321 0.000000 18 H 1.802145 3.751764 0.000000 19 H 3.752783 1.801536 5.121295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2678964 1.0463239 0.9029315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0688910826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000203 -0.000014 0.000085 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) = 0.475675451582E-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=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-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 16 0.004956378 0.002219143 -0.005867812 2 8 0.006496725 0.000583473 -0.004654444 3 8 0.001758149 0.001248484 0.000623521 4 6 -0.002122403 -0.000853774 0.001572419 5 6 -0.001781793 -0.000769385 0.001411205 6 6 -0.003844467 -0.000783339 0.003525711 7 6 0.000000614 -0.000338522 0.000557786 8 6 -0.000532133 -0.000516318 0.000483975 9 6 -0.005299093 -0.001639554 0.003438252 10 6 0.000586043 0.000745880 -0.000462082 11 6 0.000252019 0.000107830 -0.000865287 12 1 -0.000461211 -0.000063744 0.000387605 13 1 0.000131996 -0.000026470 -0.000082937 14 1 0.000104158 -0.000006890 -0.000025004 15 1 -0.000764129 -0.000192139 0.000500339 16 1 0.000314607 0.000116049 -0.000213241 17 1 0.000188027 0.000044476 -0.000213983 18 1 -0.000003283 0.000091502 -0.000025621 19 1 0.000019794 0.000033298 -0.000090400 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496725 RMS 0.001972316 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733314 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.44030 # 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 16 0 1.621721 0.144727 -0.484459 2 8 0 0.907220 -0.781945 -1.294438 3 8 0 1.868251 1.534116 -0.606187 4 6 0 -1.508781 -0.025300 -0.340331 5 6 0 -0.856493 0.784450 0.723899 6 6 0 0.101623 0.077837 1.597691 7 6 0 0.174461 -1.274984 1.623184 8 6 0 -0.464902 -2.068151 0.590987 9 6 0 -1.142358 -1.455927 -0.408780 10 6 0 -2.440239 0.467452 -1.172014 11 6 0 -1.157462 2.072503 0.955949 12 1 0 0.647856 0.693188 2.313939 13 1 0 0.773295 -1.801760 2.365924 14 1 0 -0.298702 -3.142563 0.597148 15 1 0 -1.489723 -2.006078 -1.284081 16 1 0 -2.781999 1.492183 -1.151035 17 1 0 -1.877212 2.633090 0.377087 18 1 0 -2.922889 -0.123058 -1.937475 19 1 0 -0.696350 2.659124 1.737345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423130 0.000000 3 O 1.416332 2.600271 0.000000 4 C 3.138427 2.705530 3.729182 0.000000 5 C 2.830357 3.104507 3.123357 1.487871 0.000000 6 C 2.578861 3.122919 3.177861 2.521897 1.476754 7 C 2.924432 3.048367 3.966114 2.872351 2.472417 8 C 3.226052 2.663057 4.455688 2.475940 2.882420 9 C 3.194989 2.332254 4.247716 1.478393 2.526652 10 C 4.132361 3.575117 4.474486 1.342430 2.490628 11 C 3.676269 4.180314 3.447473 2.490892 1.342948 12 H 3.013346 3.906874 3.274700 3.494632 2.190804 13 H 3.554339 3.802132 4.600048 3.960744 3.470005 14 H 3.957799 3.256510 5.292922 3.472821 3.968454 15 H 3.866063 2.691457 4.926307 2.194200 3.495714 16 H 4.653247 4.336191 4.682248 2.140346 2.779179 17 H 4.379126 4.712698 4.025303 2.778033 2.140004 18 H 4.778749 3.939208 5.241524 2.135446 3.489481 19 H 4.078242 4.858405 3.651707 3.490403 2.137082 6 7 8 9 10 6 C 0.000000 7 C 1.355020 0.000000 8 C 2.437144 1.450286 0.000000 9 C 2.815288 2.428092 1.353994 0.000000 10 C 3.779436 4.205458 3.665981 2.442623 0.000000 11 C 2.444549 3.663999 4.214007 3.783191 2.958029 12 H 1.090888 2.138911 3.439736 3.903428 4.662527 13 H 2.138740 1.089843 2.180481 3.389441 5.290854 14 H 3.395927 2.182770 1.087207 2.137379 4.555033 15 H 3.896113 3.428731 2.137754 1.090634 2.652243 16 H 4.227428 4.908580 4.591248 3.454087 1.080423 17 H 3.454704 4.586410 4.913456 4.228198 2.721526 18 H 4.656762 4.857860 4.027184 2.698840 1.080548 19 H 2.705421 4.030948 4.869788 4.662448 4.038434 11 12 13 14 15 11 C 0.000000 12 H 2.646851 0.000000 13 H 4.552556 2.498640 0.000000 14 H 5.297464 4.307705 2.464852 0.000000 15 H 4.665079 4.980063 4.299480 2.499830 0.000000 16 H 2.723100 4.940480 5.988253 5.541099 3.731690 17 H 1.080453 3.727007 5.536114 5.991518 4.942824 18 H 4.038456 5.611684 5.916000 4.735830 2.454925 19 H 1.080430 2.450358 4.738613 5.926022 5.614496 16 17 18 19 16 H 0.000000 17 H 2.110797 0.000000 18 H 1.802038 3.747932 0.000000 19 H 3.748923 1.801504 5.118820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2641644 1.0388267 0.8979888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5890756473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.668215444819E-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=6.37D-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=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-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 16 0.004675169 0.002122507 -0.005573676 2 8 0.006022959 0.000496578 -0.004355581 3 8 0.001695341 0.001185968 0.000622720 4 6 -0.002097123 -0.000792987 0.001548170 5 6 -0.001789418 -0.000725361 0.001415183 6 6 -0.003526918 -0.000769131 0.003165988 7 6 -0.000056903 -0.000338526 0.000514502 8 6 -0.000545769 -0.000476769 0.000508713 9 6 -0.004774283 -0.001456919 0.003196936 10 6 0.000579652 0.000666515 -0.000445274 11 6 0.000244967 0.000096796 -0.000821230 12 1 -0.000433700 -0.000067708 0.000356942 13 1 0.000112383 -0.000021812 -0.000070066 14 1 0.000077358 -0.000008948 -0.000016761 15 1 -0.000696386 -0.000169002 0.000480117 16 1 0.000294004 0.000099111 -0.000195178 17 1 0.000177003 0.000037139 -0.000199376 18 1 0.000012594 0.000087255 -0.000036820 19 1 0.000029072 0.000035295 -0.000095310 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022959 RMS 0.001840767 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683019 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.74540 # 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 16 0 1.628275 0.147675 -0.492352 2 8 0 0.924104 -0.780522 -1.306593 3 8 0 1.873071 1.537495 -0.604402 4 6 0 -1.516527 -0.028344 -0.334260 5 6 0 -0.863300 0.781552 0.729251 6 6 0 0.088498 0.074932 1.609327 7 6 0 0.174217 -1.276181 1.625229 8 6 0 -0.467100 -2.070006 0.592897 9 6 0 -1.159978 -1.461178 -0.396769 10 6 0 -2.438181 0.469861 -1.173841 11 6 0 -1.156543 2.072993 0.952955 12 1 0 0.629187 0.690409 2.329686 13 1 0 0.778462 -1.803158 2.363333 14 1 0 -0.295423 -3.143717 0.596684 15 1 0 -1.520748 -2.014377 -1.264769 16 1 0 -2.769776 1.498026 -1.159763 17 1 0 -1.870020 2.635276 0.367924 18 1 0 -2.922060 -0.119319 -1.939513 19 1 0 -0.694777 2.660908 1.732999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421406 0.000000 3 O 1.415655 2.601310 0.000000 4 C 3.153689 2.732742 3.743555 0.000000 5 C 2.846412 3.127227 3.136528 1.487848 0.000000 6 C 2.606389 3.151607 3.197560 2.522757 1.476403 7 C 2.936971 3.066526 3.971666 2.873205 2.472546 8 C 3.238282 2.684451 4.463630 2.475743 2.882178 9 C 3.220543 2.373703 4.270192 1.477852 2.527009 10 C 4.135734 3.589713 4.477834 1.342591 2.489811 11 C 3.681165 4.192516 3.448287 2.490406 1.343076 12 H 3.042472 3.933591 3.297526 3.495325 2.190255 13 H 3.561302 3.812526 4.600607 3.961558 3.470783 14 H 3.964830 3.270229 5.297049 3.473226 3.968349 15 H 3.897108 2.738877 4.956803 2.193216 3.496509 16 H 4.648843 4.342589 4.676111 2.140536 2.777834 17 H 4.377934 4.720043 4.020109 2.777209 2.140172 18 H 4.782375 3.953575 5.246031 2.135565 3.488891 19 H 4.082291 4.868607 3.649568 3.490116 2.137262 6 7 8 9 10 6 C 0.000000 7 C 1.353923 0.000000 8 C 2.437741 1.451604 0.000000 9 C 2.818288 2.429563 1.352846 0.000000 10 C 3.779696 4.208097 3.668440 2.442653 0.000000 11 C 2.444013 3.666039 4.215378 3.783137 2.955653 12 H 1.090904 2.137927 3.440664 3.906916 4.661769 13 H 2.138176 1.089777 2.181072 3.390083 5.293865 14 H 3.395960 2.183153 1.087356 2.136666 4.558960 15 H 3.900682 3.430733 2.136397 1.090692 2.649791 16 H 4.226439 4.911161 4.594016 3.454055 1.080405 17 H 3.454307 4.589032 4.915127 4.227274 2.718247 18 H 4.657839 4.861342 4.030522 2.699180 1.080521 19 H 2.704827 4.033291 4.871675 4.663038 4.036070 11 12 13 14 15 11 C 0.000000 12 H 2.644950 0.000000 13 H 4.556090 2.498258 0.000000 14 H 5.299294 4.307983 2.464016 0.000000 15 H 4.664498 4.985799 4.300477 2.498367 0.000000 16 H 2.719685 4.937758 5.991662 5.545566 3.729353 17 H 1.080496 3.725191 5.540380 5.994034 4.940340 18 H 4.036044 5.611869 5.919768 4.741149 2.451571 19 H 1.080436 2.447812 4.742957 5.928269 5.614903 16 17 18 19 16 H 0.000000 17 H 2.106354 0.000000 18 H 1.801944 3.744175 0.000000 19 H 3.745129 1.801467 5.116424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605327 1.0312758 0.8929698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1098411819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.172808494892E-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=7.01D-05 Max=7.83D-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=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-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 16 0.004384662 0.002008068 -0.005241458 2 8 0.005575642 0.000439264 -0.004060080 3 8 0.001614278 0.001109614 0.000606091 4 6 -0.002030651 -0.000727551 0.001492076 5 6 -0.001751793 -0.000669194 0.001382351 6 6 -0.003207689 -0.000737703 0.002826226 7 6 -0.000118137 -0.000324242 0.000475895 8 6 -0.000574288 -0.000435794 0.000524293 9 6 -0.004296994 -0.001293671 0.002952596 10 6 0.000558740 0.000571551 -0.000415554 11 6 0.000232318 0.000078151 -0.000754181 12 1 -0.000400559 -0.000069058 0.000323694 13 1 0.000093951 -0.000017628 -0.000059492 14 1 0.000053848 -0.000009952 -0.000009023 15 1 -0.000627755 -0.000147109 0.000453224 16 1 0.000270509 0.000081632 -0.000176603 17 1 0.000163453 0.000029876 -0.000181172 18 1 0.000024698 0.000079278 -0.000043284 19 1 0.000035769 0.000034467 -0.000095600 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575642 RMS 0.001708403 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004813630 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 3.05051 # 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 16 0 1.634940 0.150693 -0.500366 2 8 0 0.941052 -0.779143 -1.318890 3 8 0 1.878027 1.540914 -0.602537 4 6 0 -1.524586 -0.031379 -0.327944 5 6 0 -0.870446 0.778637 0.734864 6 6 0 0.075588 0.071969 1.620560 7 6 0 0.173678 -1.277450 1.627275 8 6 0 -0.469595 -2.071851 0.595078 9 6 0 -1.177184 -1.466200 -0.384788 10 6 0 -2.436074 0.472069 -1.175687 11 6 0 -1.155618 2.073450 0.950024 12 1 0 0.610639 0.687416 2.345159 13 1 0 0.783132 -1.804446 2.360980 14 1 0 -0.293010 -3.144904 0.596557 15 1 0 -1.551203 -2.022421 -1.245286 16 1 0 -2.757696 1.503455 -1.168350 17 1 0 -1.862909 2.637309 0.358958 18 1 0 -2.920682 -0.115713 -1.941935 19 1 0 -0.692809 2.662769 1.728393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419880 0.000000 3 O 1.415007 2.602643 0.000000 4 C 3.169461 2.760525 3.758362 0.000000 5 C 2.863051 3.150573 3.150208 1.487813 0.000000 6 C 2.633648 3.180218 3.216947 2.523471 1.476081 7 C 2.949870 3.084974 3.977442 2.873966 2.472668 8 C 3.250964 2.706343 4.471877 2.475581 2.881927 9 C 3.245881 2.414854 4.292374 1.477374 2.527253 10 C 4.139141 3.604305 4.481339 1.342735 2.489052 11 C 3.686168 4.204911 3.449209 2.489908 1.343189 12 H 3.071526 3.960457 3.320187 3.495902 2.189744 13 H 3.568675 3.823301 4.601376 3.962277 3.471439 14 H 3.972555 3.284611 5.301710 3.473547 3.968216 15 H 3.927956 2.786125 4.986994 2.192367 3.497192 16 H 4.644504 4.348983 4.670277 2.140691 2.776562 17 H 4.376830 4.727527 4.015117 2.776363 2.140315 18 H 4.785685 3.967532 5.250334 2.135687 3.488350 19 H 4.086111 4.878749 3.647052 3.489815 2.137430 6 7 8 9 10 6 C 0.000000 7 C 1.352996 0.000000 8 C 2.438196 1.452689 0.000000 9 C 2.820784 2.430814 1.351899 0.000000 10 C 3.779884 4.210490 3.670718 2.442788 0.000000 11 C 2.443647 3.668001 4.216649 3.783029 2.953411 12 H 1.090916 2.137051 3.441401 3.909857 4.661028 13 H 2.137703 1.089715 2.181568 3.390647 5.296585 14 H 3.395986 2.183475 1.087487 2.136083 4.562463 15 H 3.904611 3.432463 2.135241 1.090746 2.647701 16 H 4.225478 4.913442 4.596509 3.454105 1.080395 17 H 3.454038 4.591476 4.916631 4.226365 2.715127 18 H 4.658779 4.864562 4.033700 2.699687 1.080494 19 H 2.704498 4.035635 4.873485 4.663533 4.033834 11 12 13 14 15 11 C 0.000000 12 H 2.643322 0.000000 13 H 4.559344 2.497875 0.000000 14 H 5.300967 4.308232 2.463351 0.000000 15 H 4.663907 4.990798 4.301369 2.497078 0.000000 16 H 2.716442 4.935214 5.994651 5.549488 3.727379 17 H 1.080536 3.723643 5.544259 5.996251 4.938000 18 H 4.033771 5.611988 5.923270 4.746009 2.448741 19 H 1.080438 2.445689 4.747060 5.930427 5.615213 16 17 18 19 16 H 0.000000 17 H 2.102127 0.000000 18 H 1.801861 3.740604 0.000000 19 H 3.741508 1.801426 5.114165 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570219 1.0236588 0.8878787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6314028223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.270507957856E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-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 16 0.004101054 0.001883105 -0.004889323 2 8 0.005163240 0.000404527 -0.003780571 3 8 0.001521830 0.001027259 0.000576836 4 6 -0.001934713 -0.000660774 0.001413007 5 6 -0.001680279 -0.000606834 0.001321431 6 6 -0.002896527 -0.000694140 0.002509864 7 6 -0.000181291 -0.000302112 0.000443761 8 6 -0.000613331 -0.000395834 0.000535847 9 6 -0.003866546 -0.001148095 0.002712384 10 6 0.000524000 0.000470073 -0.000376170 11 6 0.000213112 0.000054634 -0.000671138 12 1 -0.000364558 -0.000068244 0.000289888 13 1 0.000076491 -0.000014064 -0.000050278 14 1 0.000032754 -0.000010465 -0.000001369 15 1 -0.000561646 -0.000127125 0.000422606 16 1 0.000245769 0.000064627 -0.000158466 17 1 0.000148407 0.000023164 -0.000160969 18 1 0.000032570 0.000068893 -0.000045417 19 1 0.000039664 0.000031406 -0.000091921 ------------------------------------------------------------------- Cartesian Forces: Max 0.005163240 RMS 0.001579338 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005026324 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.35561 # 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 16 0 1.641729 0.153767 -0.508473 2 8 0 0.958143 -0.777751 -1.331375 3 8 0 1.883096 1.544357 -0.600622 4 6 0 -1.532880 -0.034387 -0.321454 5 6 0 -0.877839 0.775739 0.740656 6 6 0 0.062927 0.068978 1.631389 7 6 0 0.172790 -1.278758 1.629355 8 6 0 -0.472482 -2.073683 0.597543 9 6 0 -1.194046 -1.471025 -0.372846 10 6 0 -2.433973 0.474017 -1.177509 11 6 0 -1.154718 2.073845 0.947233 12 1 0 0.592391 0.684261 2.360229 13 1 0 0.787254 -1.805636 2.358867 14 1 0 -0.291510 -3.146125 0.596830 15 1 0 -1.581003 -2.030193 -1.225740 16 1 0 -2.745860 1.508409 -1.176766 17 1 0 -1.855969 2.639172 0.350337 18 1 0 -2.918884 -0.112376 -1.944593 19 1 0 -0.690529 2.664608 1.723684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418514 0.000000 3 O 1.414387 2.604174 0.000000 4 C 3.185674 2.788857 3.773494 0.000000 5 C 2.880173 3.174504 3.164264 1.487771 0.000000 6 C 2.660604 3.208790 3.235990 2.524060 1.475789 7 C 2.963143 3.103821 3.983456 2.874617 2.472765 8 C 3.264153 2.728893 4.480465 2.475425 2.881667 9 C 3.271080 2.455875 4.314303 1.476949 2.527415 10 C 4.142646 3.618985 4.485032 1.342860 2.488362 11 C 3.691327 4.217563 3.450294 2.489421 1.343285 12 H 3.100320 3.987379 3.342503 3.496378 2.189283 13 H 3.576454 3.834532 4.602380 3.962886 3.471979 14 H 3.981004 3.299819 5.306922 3.473781 3.968058 15 H 3.958554 2.833202 5.016788 2.191641 3.497772 16 H 4.640324 4.355464 4.664812 2.140817 2.775395 17 H 4.375921 4.735266 4.010431 2.775537 2.140437 18 H 4.788785 3.981218 5.254525 2.135806 3.487861 19 H 4.089777 4.888900 3.644298 3.489516 2.137582 6 7 8 9 10 6 C 0.000000 7 C 1.352209 0.000000 8 C 2.438544 1.453588 0.000000 9 C 2.822862 2.431875 1.351113 0.000000 10 C 3.780009 4.212591 3.672742 2.442968 0.000000 11 C 2.443403 3.669812 4.217786 3.782891 2.951351 12 H 1.090923 2.136279 3.441987 3.912329 4.660330 13 H 2.137301 1.089658 2.181982 3.391131 5.298969 14 H 3.396002 2.183745 1.087604 2.135603 4.565507 15 H 3.907967 3.433950 2.134262 1.090795 2.645931 16 H 4.224568 4.915397 4.598674 3.454192 1.080389 17 H 3.453860 4.593683 4.917942 4.225501 2.712249 18 H 4.659584 4.867443 4.036591 2.700256 1.080469 19 H 2.704350 4.037866 4.875156 4.663951 4.031775 11 12 13 14 15 11 C 0.000000 12 H 2.641949 0.000000 13 H 4.562273 2.497511 0.000000 14 H 5.302452 4.308447 2.462807 0.000000 15 H 4.663331 4.995105 4.302148 2.495969 0.000000 16 H 2.713452 4.932897 5.997206 5.552852 3.725720 17 H 1.080571 3.722340 5.547715 5.998162 4.935847 18 H 4.031687 5.612056 5.926411 4.750322 2.446364 19 H 1.080439 2.443942 4.750830 5.932423 5.615444 16 17 18 19 16 H 0.000000 17 H 2.098231 0.000000 18 H 1.801787 3.737312 0.000000 19 H 3.738153 1.801383 5.112089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2536460 1.0159596 0.8827143 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1535246527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000204 -0.000031 0.000092 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) = -0.360231309736E-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=6.80D-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=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-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 16 0.003832976 0.001752804 -0.004531479 2 8 0.004787744 0.000386398 -0.003521936 3 8 0.001423272 0.000943890 0.000538211 4 6 -0.001818981 -0.000595008 0.001318578 5 6 -0.001585006 -0.000542883 0.001240517 6 6 -0.002598968 -0.000642757 0.002217515 7 6 -0.000244505 -0.000277189 0.000419063 8 6 -0.000658666 -0.000358854 0.000546758 9 6 -0.003478661 -0.001017841 0.002480297 10 6 0.000477106 0.000369435 -0.000330090 11 6 0.000186923 0.000028836 -0.000578646 12 1 -0.000327537 -0.000065681 0.000256745 13 1 0.000059926 -0.000011224 -0.000041765 14 1 0.000013527 -0.000010896 0.000006410 15 1 -0.000499724 -0.000109235 0.000390224 16 1 0.000220817 0.000048782 -0.000141166 17 1 0.000132523 0.000017220 -0.000140018 18 1 0.000036370 0.000057346 -0.000044049 19 1 0.000040863 0.000026857 -0.000085170 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787744 RMS 0.001456029 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005257575 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 3.66071 # 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 16 0 1.648663 0.156884 -0.516650 2 8 0 0.975454 -0.776295 -1.344094 3 8 0 1.888258 1.547811 -0.598688 4 6 0 -1.541332 -0.037354 -0.314857 5 6 0 -0.885394 0.772884 0.746550 6 6 0 0.050555 0.065989 1.641803 7 6 0 0.171498 -1.280086 1.631503 8 6 0 -0.475849 -2.075506 0.600321 9 6 0 -1.210608 -1.475673 -0.360960 10 6 0 -2.431941 0.475664 -1.179260 11 6 0 -1.153887 2.074152 0.944655 12 1 0 0.574609 0.680995 2.374778 13 1 0 0.790758 -1.806747 2.357024 14 1 0 -0.291004 -3.147390 0.597584 15 1 0 -1.610085 -2.037680 -1.206233 16 1 0 -2.734362 1.512843 -1.184979 17 1 0 -1.849294 2.640852 0.342195 18 1 0 -2.916819 -0.109415 -1.947334 19 1 0 -0.688042 2.666339 1.719027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417285 0.000000 3 O 1.413794 2.605822 0.000000 4 C 3.202268 2.817725 3.788851 0.000000 5 C 2.897685 3.198985 3.178572 1.487725 0.000000 6 C 2.687216 3.237354 3.254650 2.524540 1.475526 7 C 2.976821 3.123192 3.989739 2.875150 2.472822 8 C 3.277918 2.752268 4.489437 2.475251 2.881395 9 C 3.296197 2.496908 4.336004 1.476572 2.527519 10 C 4.146324 3.633856 4.488951 1.342969 2.487749 11 C 3.696703 4.230545 3.451606 2.488964 1.343366 12 H 3.128681 4.014272 3.364304 3.496766 2.188876 13 H 3.584669 3.846326 4.603672 3.963376 3.472407 14 H 3.990245 3.316040 5.312735 3.473931 3.967876 15 H 3.988869 2.880123 5.046113 2.191024 3.498258 16 H 4.636399 4.362133 4.659783 2.140921 2.774352 17 H 4.375319 4.743381 4.006157 2.774768 2.140539 18 H 4.791805 3.994798 5.258707 2.135916 3.487428 19 H 4.093386 4.899148 3.641460 3.489232 2.137716 6 7 8 9 10 6 C 0.000000 7 C 1.351536 0.000000 8 C 2.438809 1.454335 0.000000 9 C 2.824591 2.432773 1.350456 0.000000 10 C 3.780082 4.214374 3.674462 2.443150 0.000000 11 C 2.443239 3.671419 4.218764 3.782738 2.949510 12 H 1.090926 2.135602 3.442450 3.914394 4.659689 13 H 2.136956 1.089603 2.182323 3.391536 5.300990 14 H 3.396006 2.183970 1.087709 2.135209 4.568075 15 H 3.910813 3.435220 2.133438 1.090835 2.644441 16 H 4.223724 4.917016 4.600481 3.454281 1.080385 17 H 3.453741 4.595614 4.919046 4.224703 2.709676 18 H 4.660255 4.869933 4.039108 2.700814 1.080445 19 H 2.704313 4.039893 4.876641 4.664298 4.029927 11 12 13 14 15 11 C 0.000000 12 H 2.640802 0.000000 13 H 4.564845 2.497178 0.000000 14 H 5.303728 4.308624 2.462349 0.000000 15 H 4.662789 4.998772 4.302811 2.495032 0.000000 16 H 2.710777 4.930835 5.999328 5.555655 3.724334 17 H 1.080601 3.721255 5.550725 5.999769 4.933914 18 H 4.029826 5.612083 5.929128 4.754030 2.444379 19 H 1.080439 2.442516 4.754196 5.934199 5.615612 16 17 18 19 16 H 0.000000 17 H 2.094758 0.000000 18 H 1.801720 3.734370 0.000000 19 H 3.735135 1.801339 5.110231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504141 1.0081610 0.8774716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6757130483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000210 -0.000042 0.000101 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) = -0.442405565735E-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=7.63D-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=7.90D-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 16 0.003584228 0.001621023 -0.004178800 2 8 0.004447382 0.000379878 -0.003284523 3 8 0.001322664 0.000862563 0.000493278 4 6 -0.001691195 -0.000531960 0.001215215 5 6 -0.001474549 -0.000480692 0.001146759 6 6 -0.002318114 -0.000586995 0.001948760 7 6 -0.000305991 -0.000253087 0.000401945 8 6 -0.000706358 -0.000326219 0.000558825 9 6 -0.003128223 -0.000900666 0.002258401 10 6 0.000420476 0.000275092 -0.000279970 11 6 0.000153974 0.000002976 -0.000482455 12 1 -0.000290713 -0.000061742 0.000225010 13 1 0.000044297 -0.000009162 -0.000033573 14 1 -0.000004079 -0.000011495 0.000014363 15 1 -0.000442648 -0.000093399 0.000357303 16 1 0.000196287 0.000034554 -0.000124805 17 1 0.000116233 0.000012107 -0.000119273 18 1 0.000036640 0.000045675 -0.000040144 19 1 0.000039690 0.000021548 -0.000076316 ------------------------------------------------------------------- Cartesian Forces: Max 0.004447382 RMS 0.001339899 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005464629 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 3.96582 # 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 16 0 1.655766 0.160032 -0.524877 2 8 0 0.993051 -0.774731 -1.357092 3 8 0 1.893494 1.551267 -0.596764 4 6 0 -1.549876 -0.040263 -0.308215 5 6 0 -0.893032 0.770095 0.752474 6 6 0 0.038515 0.063026 1.651784 7 6 0 0.169747 -1.281424 1.633765 8 6 0 -0.479780 -2.077328 0.603447 9 6 0 -1.226894 -1.480154 -0.349153 10 6 0 -2.430045 0.476981 -1.180896 11 6 0 -1.153176 2.074349 0.942354 12 1 0 0.557450 0.677672 2.388689 13 1 0 0.793565 -1.807800 2.355502 14 1 0 -0.291586 -3.148718 0.598913 15 1 0 -1.638387 -2.044872 -1.186860 16 1 0 -2.723299 1.516732 -1.192947 17 1 0 -1.842985 2.642337 0.334648 18 1 0 -2.914646 -0.106907 -1.950020 19 1 0 -0.685465 2.667888 1.714562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416175 0.000000 3 O 1.413230 2.607520 0.000000 4 C 3.219192 2.847114 3.804342 0.000000 5 C 2.915505 3.223982 3.193023 1.487677 0.000000 6 C 2.713441 3.265931 3.272885 2.524926 1.475292 7 C 2.990949 3.143213 3.996335 2.875564 2.472832 8 C 3.292332 2.776635 4.498848 2.475049 2.881111 9 C 3.321266 2.538053 4.357481 1.476238 2.527580 10 C 4.150261 3.649029 4.493138 1.343060 2.487216 11 C 3.702369 4.243936 3.453215 2.488549 1.343432 12 H 3.156440 4.041051 3.385426 3.497077 2.188525 13 H 3.593373 3.858805 4.605328 3.963747 3.472729 14 H 4.000363 3.333476 5.319218 3.473999 3.967671 15 H 4.018863 2.926893 5.074900 2.190504 3.498658 16 H 4.632835 4.369096 4.655255 2.141005 2.773446 17 H 4.375143 4.751992 4.002403 2.774081 2.140626 18 H 4.794888 4.008447 5.262989 2.136015 3.487051 19 H 4.097047 4.909592 3.638694 3.488970 2.137830 6 7 8 9 10 6 C 0.000000 7 C 1.350959 0.000000 8 C 2.439007 1.454958 0.000000 9 C 2.826024 2.433528 1.349905 0.000000 10 C 3.780109 4.215830 3.675855 2.443306 0.000000 11 C 2.443122 3.672790 4.219567 3.782580 2.947909 12 H 1.090923 2.135013 3.442813 3.916104 4.659114 13 H 2.136658 1.089553 2.182601 3.391867 5.302640 14 H 3.395998 2.184155 1.087802 2.134886 4.570166 15 H 3.913200 3.436296 2.132750 1.090865 2.643199 16 H 4.222958 4.918301 4.601921 3.454351 1.080382 17 H 3.453655 4.597248 4.919941 4.223988 2.707449 18 H 4.660797 4.872010 4.041203 2.701312 1.080423 19 H 2.704330 4.041656 4.877905 4.664581 4.028313 11 12 13 14 15 11 C 0.000000 12 H 2.639856 0.000000 13 H 4.567042 2.496883 0.000000 14 H 5.304783 4.308761 2.461954 0.000000 15 H 4.662292 5.001850 4.303362 2.494261 0.000000 16 H 2.708455 4.929042 6.001028 5.557914 3.723183 17 H 1.080626 3.720361 5.553284 6.001082 4.932218 18 H 4.028210 5.612077 5.931389 4.757112 2.442735 19 H 1.080438 2.441362 4.757113 5.935716 5.615729 16 17 18 19 16 H 0.000000 17 H 2.091766 0.000000 18 H 1.801660 3.731823 0.000000 19 H 3.732497 1.801296 5.108609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2473306 1.0002479 0.8721433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1973836791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000220 -0.000054 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) = -0.517523695498E-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=5.56D-06 Max=6.14D-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 16 0.003355612 0.001490697 -0.003839377 2 8 0.004138358 0.000380850 -0.003066227 3 8 0.001223120 0.000785042 0.000444756 4 6 -0.001557426 -0.000472835 0.001108169 5 6 -0.001355890 -0.000422514 0.001046208 6 6 -0.002055748 -0.000529507 0.001702993 7 6 -0.000364058 -0.000232041 0.000391852 8 6 -0.000752863 -0.000298635 0.000572505 9 6 -0.002810470 -0.000794819 0.002047691 10 6 0.000356982 0.000190682 -0.000228145 11 6 0.000115142 -0.000021203 -0.000387296 12 1 -0.000254927 -0.000056762 0.000195162 13 1 0.000029708 -0.000007874 -0.000025532 14 1 -0.000020113 -0.000012369 0.000022370 15 1 -0.000390562 -0.000079490 0.000324587 16 1 0.000172584 0.000022219 -0.000109377 17 1 0.000099859 0.000007804 -0.000099443 18 1 0.000034117 0.000034657 -0.000034627 19 1 0.000036577 0.000016099 -0.000066268 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138358 RMS 0.001231694 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005615836 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.27091 # 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 16 0 1.663058 0.163197 -0.533137 2 8 0 1.010985 -0.773022 -1.370400 3 8 0 1.898789 1.554720 -0.594876 4 6 0 -1.558447 -0.043102 -0.301590 5 6 0 -0.900682 0.767387 0.758362 6 6 0 0.026853 0.060112 1.661307 7 6 0 0.167486 -1.282774 1.636185 8 6 0 -0.484348 -2.079161 0.606964 9 6 0 -1.242903 -1.484473 -0.337455 10 6 0 -2.428353 0.477956 -1.182370 11 6 0 -1.152646 2.074419 0.940382 12 1 0 0.541065 0.674344 2.401850 13 1 0 0.795590 -1.808824 2.354362 14 1 0 -0.293354 -3.150134 0.600914 15 1 0 -1.665840 -2.051755 -1.167727 16 1 0 -2.712765 1.520068 -1.200614 17 1 0 -1.837152 2.643614 0.327794 18 1 0 -2.912523 -0.104896 -1.952524 19 1 0 -0.682925 2.669205 1.710407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415173 0.000000 3 O 1.412698 2.609217 0.000000 4 C 3.236397 2.876998 3.819886 0.000000 5 C 2.933561 3.249455 3.207520 1.487630 0.000000 6 C 2.739230 3.294523 3.290647 2.525231 1.475083 7 C 3.005583 3.163999 4.003300 2.875865 2.472795 8 C 3.307470 2.802140 4.508752 2.474812 2.880815 9 C 3.346300 2.579370 4.378720 1.475942 2.527609 10 C 4.154542 3.664608 4.497635 1.343136 2.486763 11 C 3.708399 4.257809 3.455193 2.488185 1.343484 12 H 3.183440 4.067624 3.405707 3.497322 2.188228 13 H 3.602641 3.872097 4.607437 3.964006 3.472956 14 H 4.011457 3.352319 5.326448 3.473992 3.967444 15 H 4.048491 2.973487 5.103077 2.190072 3.498978 16 H 4.629736 4.376461 4.651295 2.141074 2.772681 17 H 4.375516 4.761213 3.999283 2.773489 2.140699 18 H 4.798174 4.022335 5.267471 2.136101 3.486729 19 H 4.100878 4.920329 3.636160 3.488736 2.137924 6 7 8 9 10 6 C 0.000000 7 C 1.350463 0.000000 8 C 2.439151 1.455478 0.000000 9 C 2.827203 2.434160 1.349440 0.000000 10 C 3.780097 4.216966 3.676918 2.443420 0.000000 11 C 2.443028 3.673913 4.220192 3.782424 2.946557 12 H 1.090916 2.134505 3.443091 3.917503 4.658610 13 H 2.136399 1.089505 2.182825 3.392129 5.303928 14 H 3.395975 2.184306 1.087887 2.134621 4.571801 15 H 3.915179 3.437199 2.132183 1.090887 2.642173 16 H 4.222271 4.919268 4.603003 3.454389 1.080379 17 H 3.453586 4.598584 4.920632 4.223363 2.705585 18 H 4.661216 4.873673 4.042863 2.701724 1.080404 19 H 2.704360 4.043123 4.878935 4.664800 4.026941 11 12 13 14 15 11 C 0.000000 12 H 2.639082 0.000000 13 H 4.568866 2.496630 0.000000 14 H 5.305617 4.308858 2.461603 0.000000 15 H 4.661846 5.004390 4.303808 2.493641 0.000000 16 H 2.706500 4.927515 6.002327 5.559662 3.722238 17 H 1.080645 3.719629 5.555404 6.002118 4.930763 18 H 4.026845 5.612045 5.933190 4.759577 2.441390 19 H 1.080439 2.440433 4.759562 5.936956 5.615803 16 17 18 19 16 H 0.000000 17 H 2.089279 0.000000 18 H 1.801604 3.729689 0.000000 19 H 3.730257 1.801253 5.107231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2443960 0.9922091 0.8667221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7180019189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000236 -0.000067 0.000130 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) = -0.586112169890E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=7.53D-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=2.74D-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 16 0.003146235 0.001364107 -0.003518915 2 8 0.003855939 0.000385972 -0.002863850 3 8 0.001126964 0.000712226 0.000394923 4 6 -0.001422344 -0.000418412 0.001001570 5 6 -0.001234561 -0.000369708 0.000943787 6 6 -0.001812996 -0.000472349 0.001479729 7 6 -0.000417164 -0.000215112 0.000387684 8 6 -0.000795032 -0.000276188 0.000587224 9 6 -0.002521459 -0.000698982 0.001848644 10 6 0.000289651 0.000118222 -0.000176654 11 6 0.000071879 -0.000042466 -0.000296822 12 1 -0.000220815 -0.000051066 0.000167524 13 1 0.000016291 -0.000007301 -0.000017627 14 1 -0.000034486 -0.000013503 0.000030217 15 1 -0.000343369 -0.000067388 0.000292546 16 1 0.000149985 0.000011911 -0.000094873 17 1 0.000083694 0.000004255 -0.000081032 18 1 0.000029587 0.000024809 -0.000028279 19 1 0.000032002 0.000010973 -0.000055795 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855939 RMS 0.001131688 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005687710 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.57600 # 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 16 0 1.670561 0.166369 -0.541419 2 8 0 1.029291 -0.771141 -1.384037 3 8 0 1.904130 1.558161 -0.593052 4 6 0 -1.566985 -0.045861 -0.295033 5 6 0 -0.908280 0.764774 0.764158 6 6 0 0.015614 0.057267 1.670348 7 6 0 0.164669 -1.284144 1.638813 8 6 0 -0.489610 -2.081022 0.610911 9 6 0 -1.258621 -1.488632 -0.325906 10 6 0 -2.426930 0.478592 -1.183641 11 6 0 -1.152358 2.074349 0.938783 12 1 0 0.525592 0.671064 2.414156 13 1 0 0.796755 -1.809849 2.353675 14 1 0 -0.296396 -3.151666 0.603679 15 1 0 -1.692367 -2.058314 -1.148942 16 1 0 -2.702858 1.522855 -1.207915 17 1 0 -1.831906 2.644670 0.321713 18 1 0 -2.910598 -0.103394 -1.954742 19 1 0 -0.680547 2.670256 1.706662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414269 0.000000 3 O 1.412199 2.610871 0.000000 4 C 3.253837 2.907337 3.835406 0.000000 5 C 2.951786 3.275356 3.221976 1.487584 0.000000 6 C 2.764537 3.323111 3.307893 2.525466 1.474900 7 C 3.020780 3.185650 4.010691 2.876062 2.472713 8 C 3.323397 2.828898 4.519200 2.474542 2.880508 9 C 3.371287 2.620873 4.399694 1.475680 2.527611 10 C 4.159251 3.680687 4.502482 1.343198 2.486386 11 C 3.714870 4.272224 3.457613 2.487872 1.343523 12 H 3.209533 4.093890 3.424998 3.497508 2.187982 13 H 3.612554 3.886319 4.610094 3.964161 3.473096 14 H 4.023621 3.372738 5.334505 3.473919 3.967198 15 H 4.077693 3.019852 5.130565 2.189715 3.499225 16 H 4.627209 4.384332 4.647971 2.141128 2.772051 17 H 4.376557 4.771142 3.996907 2.772998 2.140759 18 H 4.801799 4.036621 5.272245 2.136174 3.486460 19 H 4.105000 4.931448 3.634005 3.488530 2.137998 6 7 8 9 10 6 C 0.000000 7 C 1.350036 0.000000 8 C 2.439250 1.455911 0.000000 9 C 2.828164 2.434685 1.349048 0.000000 10 C 3.780052 4.217804 3.677670 2.443486 0.000000 11 C 2.442942 3.674790 4.220645 3.782270 2.945447 12 H 1.090905 2.134071 3.443298 3.918627 4.658173 13 H 2.136174 1.089461 2.183001 3.392330 5.304876 14 H 3.395937 2.184427 1.087962 2.134406 4.573015 15 H 3.916795 3.437950 2.131719 1.090900 2.641341 16 H 4.221663 4.919941 4.603752 3.454391 1.080375 17 H 3.453520 4.599636 4.921135 4.222825 2.704078 18 H 4.661524 4.874944 4.044103 2.702040 1.080388 19 H 2.704379 4.044289 4.879730 4.664960 4.025804 11 12 13 14 15 11 C 0.000000 12 H 2.638457 0.000000 13 H 4.570335 2.496421 0.000000 14 H 5.306242 4.308916 2.461287 0.000000 15 H 4.661450 5.006447 4.304159 2.493158 0.000000 16 H 2.704904 4.926240 6.003260 5.560943 3.721471 17 H 1.080660 3.719037 5.557110 6.002901 4.929540 18 H 4.025724 5.611992 5.934552 4.761463 2.440310 19 H 1.080439 2.439690 4.761553 5.937922 5.615838 16 17 18 19 16 H 0.000000 17 H 2.087293 0.000000 18 H 1.801553 3.727960 0.000000 19 H 3.728409 1.801212 5.106089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416081 0.9840393 0.8612014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2371944198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000255 -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) = -0.648707769392E-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=6.46D-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=2.19D-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 16 0.002954365 0.001242962 -0.003221100 2 8 0.003595200 0.000392600 -0.002673987 3 8 0.001035860 0.000644497 0.000345573 4 6 -0.001289503 -0.000369142 0.000898527 5 6 -0.001114828 -0.000322902 0.000843325 6 6 -0.001590666 -0.000417140 0.001278636 7 6 -0.000463977 -0.000202421 0.000387985 8 6 -0.000830158 -0.000258406 0.000601704 9 6 -0.002258141 -0.000612286 0.001661575 10 6 0.000221434 0.000058426 -0.000127270 11 6 0.000026058 -0.000060074 -0.000213633 12 1 -0.000188903 -0.000044975 0.000142325 13 1 0.000004177 -0.000007337 -0.000009938 14 1 -0.000047050 -0.000014790 0.000037638 15 1 -0.000300869 -0.000056916 0.000261542 16 1 0.000128704 0.000003641 -0.000081315 17 1 0.000068051 0.000001393 -0.000064369 18 1 0.000023802 0.000016406 -0.000021719 19 1 0.000026443 0.000006464 -0.000045499 ------------------------------------------------------------------- Cartesian Forces: Max 0.003595200 RMS 0.001039810 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005666886 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 4.88108 # 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 16 0 1.678292 0.169534 -0.549714 2 8 0 1.047977 -0.769066 -1.397999 3 8 0 1.909508 1.561584 -0.591313 4 6 0 -1.575436 -0.048530 -0.288594 5 6 0 -0.915771 0.762264 0.769814 6 6 0 0.004839 0.054508 1.678887 7 6 0 0.161262 -1.285548 1.641695 8 6 0 -0.495605 -2.082927 0.615323 9 6 0 -1.274015 -1.492627 -0.314549 10 6 0 -2.425834 0.478901 -1.184670 11 6 0 -1.152373 2.074133 0.937586 12 1 0 0.511150 0.667878 2.425525 13 1 0 0.796988 -1.810909 2.353511 14 1 0 -0.300773 -3.153342 0.607285 15 1 0 -1.717884 -2.064534 -1.130623 16 1 0 -2.693665 1.525114 -1.214781 17 1 0 -1.827352 2.645495 0.316461 18 1 0 -2.908997 -0.102391 -1.956591 19 1 0 -0.678452 2.671025 1.703401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413454 0.000000 3 O 1.411734 2.612452 0.000000 4 C 3.271465 2.938069 3.850836 0.000000 5 C 2.970125 3.301619 3.236322 1.487539 0.000000 6 C 2.789325 3.351662 3.324582 2.525642 1.474738 7 C 3.036596 3.208233 4.018562 2.876169 2.472592 8 C 3.340168 2.856982 4.530232 2.474242 2.880194 9 C 3.396204 2.662528 4.420365 1.475448 2.527591 10 C 4.164460 3.697336 4.507712 1.343247 2.486080 11 C 3.721857 4.287222 3.460542 2.487608 1.343551 12 H 3.234596 4.119748 3.443171 3.497645 2.187782 13 H 3.623198 3.901571 4.613392 3.964227 3.473162 14 H 4.036936 3.394859 5.343454 3.473791 3.966939 15 H 4.106401 3.065896 5.157282 2.189424 3.499404 16 H 4.625356 4.392803 4.645347 2.141171 2.771546 17 H 4.378376 4.781852 3.995377 2.772601 2.140810 18 H 4.805878 4.051435 5.277385 2.136235 3.486240 19 H 4.109528 4.943021 3.632370 3.488352 2.138053 6 7 8 9 10 6 C 0.000000 7 C 1.349667 0.000000 8 C 2.439312 1.456272 0.000000 9 C 2.828936 2.435117 1.348717 0.000000 10 C 3.779979 4.218375 3.678141 2.443506 0.000000 11 C 2.442857 3.675441 4.220941 3.782118 2.944561 12 H 1.090890 2.133702 3.443446 3.919515 4.657799 13 H 2.135977 1.089419 2.183138 3.392477 5.305519 14 H 3.395884 2.184521 1.088031 2.134233 4.573858 15 H 3.918094 3.438569 2.131345 1.090905 2.640677 16 H 4.221128 4.920354 4.604205 3.454357 1.080371 17 H 3.453453 4.600427 4.921467 4.222369 2.702906 18 H 4.661734 4.875861 4.044963 2.702263 1.080375 19 H 2.704375 4.045169 4.880308 4.665063 4.024885 11 12 13 14 15 11 C 0.000000 12 H 2.637958 0.000000 13 H 4.571477 2.496252 0.000000 14 H 5.306676 4.308937 2.460998 0.000000 15 H 4.661100 5.008079 4.304427 2.492795 0.000000 16 H 2.703644 4.925192 6.003867 5.561816 3.720860 17 H 1.080670 3.718562 5.558441 6.003459 4.928529 18 H 4.024829 5.611921 5.935515 4.762834 2.439462 19 H 1.080441 2.439100 4.763118 5.938632 5.615837 16 17 18 19 16 H 0.000000 17 H 2.085774 0.000000 18 H 1.801506 3.726607 0.000000 19 H 3.726927 1.801173 5.105165 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2389621 0.9757399 0.8555777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7548226807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.705839521277E-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=6.47D-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=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-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=5.74D-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 16 0.002778007 0.001128570 -0.002947869 2 8 0.003351543 0.000398701 -0.002493603 3 8 0.000950890 0.000581851 0.000298004 4 6 -0.001161616 -0.000325117 0.000801225 5 6 -0.000999908 -0.000282171 0.000747693 6 6 -0.001389348 -0.000365191 0.001099455 7 6 -0.000503387 -0.000193363 0.000391131 8 6 -0.000856087 -0.000244418 0.000614230 9 6 -0.002018182 -0.000534168 0.001486837 10 6 0.000155031 0.000010996 -0.000081445 11 6 -0.000020213 -0.000073739 -0.000139391 12 1 -0.000159648 -0.000038815 0.000119710 13 1 -0.000006533 -0.000007831 -0.000002600 14 1 -0.000057654 -0.000016059 0.000044340 15 1 -0.000262829 -0.000047962 0.000231886 16 1 0.000108931 -0.000002685 -0.000068773 17 1 0.000053248 -0.000000860 -0.000049645 18 1 0.000017408 0.000009538 -0.000015388 19 1 0.000020347 0.000002723 -0.000035796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351543 RMS 0.000955735 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005550249 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.18616 # 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 16 0 1.686262 0.172682 -0.558018 2 8 0 1.067028 -0.766785 -1.412264 3 8 0 1.914916 1.564980 -0.589680 4 6 0 -1.583752 -0.051103 -0.282313 5 6 0 -0.923108 0.759859 0.775294 6 6 0 -0.005442 0.051847 1.686911 7 6 0 0.157242 -1.287000 1.644870 8 6 0 -0.502350 -2.084890 0.620220 9 6 0 -1.289049 -1.496455 -0.303431 10 6 0 -2.425114 0.478906 -1.185427 11 6 0 -1.152745 2.073769 0.936809 12 1 0 0.497825 0.664830 2.435896 13 1 0 0.796238 -1.812034 2.353933 14 1 0 -0.306516 -3.155182 0.611783 15 1 0 -1.742313 -2.070399 -1.112882 16 1 0 -2.685267 1.526873 -1.221145 17 1 0 -1.823580 2.646078 0.312069 18 1 0 -2.907828 -0.101856 -1.958012 19 1 0 -0.676751 2.671512 1.700675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412723 0.000000 3 O 1.411304 2.613941 0.000000 4 C 3.289238 2.969112 3.866119 0.000000 5 C 2.988530 3.328167 3.250501 1.487495 0.000000 6 C 2.813569 3.380124 3.340691 2.525768 1.474597 7 C 3.053079 3.231781 4.026962 2.876202 2.472438 8 C 3.357812 2.886407 4.541871 2.473921 2.879876 9 C 3.421011 2.704262 4.440689 1.475242 2.527552 10 C 4.170231 3.714601 4.513351 1.343285 2.485837 11 C 3.729423 4.302823 3.464040 2.487389 1.343569 12 H 3.258545 4.145100 3.460135 3.497740 2.187620 13 H 3.634653 3.917922 4.617416 3.964218 3.473167 14 H 4.051454 3.418747 5.353336 3.473621 3.966670 15 H 4.134540 3.111502 5.183151 2.189188 3.499524 16 H 4.624266 4.401944 4.643477 2.141203 2.771152 17 H 4.381065 4.793389 3.994782 2.772290 2.140852 18 H 4.810511 4.066873 5.282948 2.136287 3.486062 19 H 4.114569 4.955103 3.631374 3.488198 2.138092 6 7 8 9 10 6 C 0.000000 7 C 1.349350 0.000000 8 C 2.439343 1.456571 0.000000 9 C 2.829549 2.435469 1.348437 0.000000 10 C 3.779883 4.218717 3.678374 2.443484 0.000000 11 C 2.442769 3.675892 4.221100 3.781967 2.943874 12 H 1.090873 2.133391 3.443543 3.920203 4.657481 13 H 2.135805 1.089379 2.183241 3.392579 5.305901 14 H 3.395819 2.184593 1.088093 2.134095 4.574387 15 H 3.919119 3.439073 2.131047 1.090904 2.640159 16 H 4.220658 4.920547 4.604409 3.454292 1.080365 17 H 3.453382 4.600991 4.921653 4.221984 2.702031 18 H 4.661860 4.876472 4.045495 2.702405 1.080364 19 H 2.704346 4.045797 4.880692 4.665115 4.024162 11 12 13 14 15 11 C 0.000000 12 H 2.637566 0.000000 13 H 4.572334 2.496122 0.000000 14 H 5.306945 4.308926 2.460732 0.000000 15 H 4.660789 5.009344 4.304625 2.492536 0.000000 16 H 2.702681 4.924342 6.004195 5.562348 3.720383 17 H 1.080675 3.718187 5.559444 6.003826 4.927702 18 H 4.024134 5.611837 5.936134 4.763766 2.438818 19 H 1.080443 2.438638 4.764308 5.939118 5.615803 16 17 18 19 16 H 0.000000 17 H 2.084675 0.000000 18 H 1.801462 3.725588 0.000000 19 H 3.725771 1.801136 5.104436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364512 0.9673190 0.8498506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2710096980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000307 -0.000106 0.000194 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) = -0.758013994664E-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=5.61D-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 16 0.002615241 0.001021782 -0.002699720 2 8 0.003121053 0.000402803 -0.002320382 3 8 0.000872658 0.000524140 0.000253065 4 6 -0.001040703 -0.000286240 0.000711108 5 6 -0.000892157 -0.000247203 0.000658927 6 6 -0.001209422 -0.000317535 0.000941851 7 6 -0.000534627 -0.000186911 0.000395505 8 6 -0.000871361 -0.000233109 0.000623046 9 6 -0.001799807 -0.000464240 0.001324813 10 6 0.000092743 -0.000025047 -0.000040324 11 6 -0.000064812 -0.000083526 -0.000074979 12 1 -0.000133404 -0.000032894 0.000099737 13 1 -0.000015768 -0.000008612 0.000004223 14 1 -0.000066157 -0.000017122 0.000050052 15 1 -0.000228981 -0.000040383 0.000203884 16 1 0.000090813 -0.000007250 -0.000057322 17 1 0.000039617 -0.000002578 -0.000036920 18 1 0.000010962 0.000004150 -0.000009597 19 1 0.000014112 -0.000000227 -0.000026966 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121053 RMS 0.000878959 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005347602 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 5.49123 # 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 16 0 1.694482 0.175804 -0.566333 2 8 0 1.086404 -0.764294 -1.426791 3 8 0 1.920350 1.568343 -0.588173 4 6 0 -1.591891 -0.053577 -0.276223 5 6 0 -0.930259 0.757562 0.780572 6 6 0 -0.015217 0.049293 1.694424 7 6 0 0.152599 -1.288513 1.648373 8 6 0 -0.509833 -2.086922 0.625608 9 6 0 -1.303683 -1.500115 -0.292598 10 6 0 -2.424805 0.478637 -1.185890 11 6 0 -1.153516 2.073260 0.936458 12 1 0 0.485662 0.661949 2.445248 13 1 0 0.794471 -1.813253 2.354993 14 1 0 -0.313610 -3.157200 0.617193 15 1 0 -1.765585 -2.075902 -1.095824 16 1 0 -2.677723 1.528172 -1.226951 17 1 0 -1.820657 2.646418 0.308544 18 1 0 -2.907166 -0.101743 -1.958971 19 1 0 -0.675535 2.671728 1.698516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412066 0.000000 3 O 1.410907 2.615329 0.000000 4 C 3.307117 3.000365 3.881208 0.000000 5 C 3.006968 3.354910 3.264475 1.487454 0.000000 6 C 2.837269 3.408442 3.356215 2.525853 1.474474 7 C 3.070268 3.256290 4.035927 2.876175 2.472262 8 C 3.376337 2.917132 4.554121 2.473588 2.879559 9 C 3.445668 2.745968 4.460627 1.475060 2.527497 10 C 4.176612 3.732493 4.519414 1.343314 2.485647 11 C 3.737621 4.319016 3.468155 2.487208 1.343579 12 H 3.281342 4.169862 3.475849 3.497801 2.187492 13 H 3.646987 3.935407 4.622232 3.964150 3.473124 14 H 4.067196 3.444403 5.364163 3.473423 3.966398 15 H 4.162043 3.156533 5.208105 2.188998 3.499592 16 H 4.624012 4.411801 4.642406 2.141225 2.770852 17 H 4.384694 4.805762 3.995182 2.772050 2.140887 18 H 4.815769 4.082988 5.288969 2.136331 3.485923 19 H 4.120214 4.967718 3.631119 3.488064 2.138116 6 7 8 9 10 6 C 0.000000 7 C 1.349076 0.000000 8 C 2.439350 1.456819 0.000000 9 C 2.830029 2.435754 1.348200 0.000000 10 C 3.779771 4.218872 3.678415 2.443429 0.000000 11 C 2.442679 3.676177 4.221145 3.781816 2.943358 12 H 1.090855 2.133130 3.443602 3.920724 4.657209 13 H 2.135655 1.089341 2.183318 3.392646 5.306068 14 H 3.395742 2.184645 1.088150 2.133986 4.574666 15 H 3.919914 3.439481 2.130813 1.090897 2.639764 16 H 4.220244 4.920561 4.604414 3.454203 1.080359 17 H 3.453308 4.601365 4.921717 4.221654 2.701407 18 H 4.661918 4.876834 4.045762 2.702480 1.080354 19 H 2.704294 4.046212 4.880916 4.665124 4.023605 11 12 13 14 15 11 C 0.000000 12 H 2.637262 0.000000 13 H 4.572951 2.496024 0.000000 14 H 5.307079 4.308889 2.460485 0.000000 15 H 4.660508 5.010303 4.304766 2.492361 0.000000 16 H 2.701974 4.923657 6.004297 5.562608 3.720018 17 H 1.080677 3.717893 5.560172 6.004035 4.927026 18 H 4.023609 5.611742 5.936470 4.764344 2.438347 19 H 1.080446 2.438278 4.765180 5.939416 5.615740 16 17 18 19 16 H 0.000000 17 H 2.083934 0.000000 18 H 1.801421 3.724850 0.000000 19 H 3.724894 1.801102 5.103874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2340673 0.9587903 0.8440237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7861179926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000336 -0.000118 0.000218 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) = -0.805703721261E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=7.13D-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=2.35D-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 16 0.002464421 0.000923156 -0.002475954 2 8 0.002900738 0.000403932 -0.002152915 3 8 0.000801339 0.000471059 0.000211195 4 6 -0.000928261 -0.000252201 0.000628987 5 6 -0.000793208 -0.000217430 0.000578333 6 6 -0.001050924 -0.000274917 0.000805272 7 6 -0.000557274 -0.000181857 0.000399640 8 6 -0.000875222 -0.000223327 0.000626570 9 6 -0.001601610 -0.000402188 0.001175883 10 6 0.000036423 -0.000051139 -0.000004629 11 6 -0.000105820 -0.000089794 -0.000020634 12 1 -0.000110442 -0.000027477 0.000082412 13 1 -0.000023507 -0.000009501 0.000010383 14 1 -0.000072502 -0.000017814 0.000054542 15 1 -0.000199035 -0.000034042 0.000177823 16 1 0.000074482 -0.000010290 -0.000047040 17 1 0.000027434 -0.000003846 -0.000026173 18 1 0.000004886 0.000000104 -0.000004536 19 1 0.000008079 -0.000002426 -0.000019160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900738 RMS 0.000808873 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005081030 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 5.79630 # 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 16 0 1.702957 0.178890 -0.574663 2 8 0 1.106044 -0.761597 -1.441522 3 8 0 1.925811 1.571664 -0.586807 4 6 0 -1.599823 -0.055952 -0.270346 5 6 0 -0.937204 0.755368 0.785635 6 6 0 -0.024492 0.046847 1.701447 7 6 0 0.147341 -1.290097 1.652224 8 6 0 -0.518016 -2.089027 0.631476 9 6 0 -1.317880 -1.503604 -0.282088 10 6 0 -2.424927 0.478129 -1.186050 11 6 0 -1.154718 2.072613 0.936526 12 1 0 0.474652 0.659255 2.453600 13 1 0 0.791680 -1.814586 2.356727 14 1 0 -0.321994 -3.159398 0.623500 15 1 0 -1.787652 -2.081039 -1.079533 16 1 0 -2.671073 1.529056 -1.232159 17 1 0 -1.818615 2.646519 0.305866 18 1 0 -2.907058 -0.101996 -1.959453 19 1 0 -0.674874 2.671694 1.696936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411476 0.000000 3 O 1.410543 2.616613 0.000000 4 C 3.325073 3.031716 3.896072 0.000000 5 C 3.025423 3.381756 3.278230 1.487414 0.000000 6 C 2.860453 3.436560 3.371180 2.525907 1.474366 7 C 3.088185 3.281720 4.045477 2.876104 2.472072 8 C 3.395724 2.949061 4.566964 2.473254 2.879247 9 C 3.470136 2.787520 4.480140 1.474898 2.527430 10 C 4.183631 3.750992 4.525907 1.343336 2.485503 11 C 3.746490 4.335770 3.472917 2.487056 1.343583 12 H 3.303008 4.193978 3.490333 3.497835 2.187391 13 H 3.660249 3.954024 4.627887 3.964038 3.473044 14 H 4.084138 3.471751 5.375911 3.473210 3.966127 15 H 4.188857 3.200850 5.232096 2.188845 3.499617 16 H 4.624650 4.422390 4.642159 2.141240 2.770629 17 H 4.389305 4.818947 3.996612 2.771866 2.140915 18 H 4.821699 4.099794 5.295463 2.136368 3.485816 19 H 4.126538 4.980871 3.631682 3.487948 2.138128 6 7 8 9 10 6 C 0.000000 7 C 1.348840 0.000000 8 C 2.439337 1.457023 0.000000 9 C 2.830400 2.435985 1.348000 0.000000 10 C 3.779647 4.218884 3.678314 2.443350 0.000000 11 C 2.442589 3.676330 4.221101 3.781662 2.942982 12 H 1.090835 2.132911 3.443629 3.921112 4.656975 13 H 2.135524 1.089306 2.183373 3.392684 5.306070 14 H 3.395656 2.184681 1.088201 2.133901 4.574757 15 H 3.920521 3.439809 2.130632 1.090887 2.639470 16 H 4.219879 4.920442 4.604271 3.454097 1.080353 17 H 3.453233 4.601588 4.921684 4.221368 2.700990 18 H 4.661924 4.877002 4.045828 2.702507 1.080346 19 H 2.704226 4.046458 4.881011 4.665094 4.023185 11 12 13 14 15 11 C 0.000000 12 H 2.637032 0.000000 13 H 4.573375 2.495953 0.000000 14 H 5.307104 4.308830 2.460257 0.000000 15 H 4.660250 5.011014 4.304863 2.492255 0.000000 16 H 2.701478 4.923104 6.004224 5.562665 3.719746 17 H 1.080676 3.717668 5.560678 6.004119 4.926469 18 H 4.023223 5.611640 5.936586 4.764652 2.438019 19 H 1.080449 2.438003 4.765797 5.939564 5.615650 16 17 18 19 16 H 0.000000 17 H 2.083490 0.000000 18 H 1.801382 3.724341 0.000000 19 H 3.724249 1.801070 5.103449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318014 0.9501714 0.8381038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3006852961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000366 -0.000128 0.000242 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) = -0.849339247549E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=1.33D-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=1.98D-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=4.75D-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=7.35D-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 16 0.002324202 0.000832901 -0.002275022 2 8 0.002688614 0.000401553 -0.001990686 3 8 0.000736791 0.000422296 0.000172540 4 6 -0.000825304 -0.000222583 0.000555207 5 6 -0.000704072 -0.000192165 0.000506664 6 6 -0.000913515 -0.000237747 0.000688866 7 6 -0.000571308 -0.000177095 0.000402334 8 6 -0.000867654 -0.000214023 0.000623684 9 6 -0.001422355 -0.000347690 0.001040278 10 6 -0.000012609 -0.000068892 0.000025256 11 6 -0.000141692 -0.000093040 0.000023866 12 1 -0.000090875 -0.000022752 0.000067665 13 1 -0.000029764 -0.000010345 0.000015739 14 1 -0.000076705 -0.000018027 0.000057666 15 1 -0.000172678 -0.000028774 0.000153947 16 1 0.000060009 -0.000012092 -0.000037962 17 1 0.000016917 -0.000004745 -0.000017308 18 1 -0.000000515 -0.000002799 -0.000000295 19 1 0.000002513 -0.000003983 -0.000012439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688614 RMS 0.000744825 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004780328 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 6.10137 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.711692 0.181934 -0.583018 2 8 0 1.125870 -0.758704 -1.456392 3 8 0 1.931301 1.574934 -0.585600 4 6 0 -1.607529 -0.058229 -0.264695 5 6 0 -0.943939 0.753271 0.790484 6 6 0 -0.033299 0.044508 1.708018 7 6 0 0.141488 -1.291758 1.656436 8 6 0 -0.526840 -2.091203 0.637794 9 6 0 -1.331614 -1.506924 -0.271933 10 6 0 -2.425485 0.477416 -1.185905 11 6 0 -1.156361 2.071840 0.936998 12 1 0 0.464733 0.656753 2.461010 13 1 0 0.787882 -1.816046 2.359152 14 1 0 -0.331565 -3.161764 0.630654 15 1 0 -1.808490 -2.085816 -1.064072 16 1 0 -2.665329 1.529574 -1.236748 17 1 0 -1.817452 2.646394 0.303990 18 1 0 -2.907520 -0.102560 -1.959471 19 1 0 -0.674811 2.671433 1.695928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410946 0.000000 3 O 1.410207 2.617797 0.000000 4 C 3.343089 3.063051 3.910694 0.000000 5 C 3.043898 3.408612 3.291769 1.487376 0.000000 6 C 2.883179 3.464435 3.385637 2.525935 1.474272 7 C 3.106841 3.307998 4.055623 2.876004 2.471876 8 C 3.415928 2.982050 4.580362 2.472926 2.878945 9 C 3.494385 2.828782 4.499206 1.474755 2.527352 10 C 4.191303 3.770050 4.532825 1.343352 2.485396 11 C 3.756051 4.353030 3.478344 2.486928 1.343582 12 H 3.323623 4.217424 3.503671 3.497848 2.187311 13 H 3.674468 3.973737 4.634406 3.963899 3.472941 14 H 4.102221 3.500654 5.388520 3.472991 3.965861 15 H 4.214948 3.244320 5.255099 2.188721 3.499606 16 H 4.626210 4.433695 4.642743 2.141249 2.770470 17 H 4.394907 4.832886 3.999069 2.771724 2.140938 18 H 4.828321 4.117262 5.302424 2.136400 3.485735 19 H 4.133594 4.994539 3.633112 3.487844 2.138131 6 7 8 9 10 6 C 0.000000 7 C 1.348636 0.000000 8 C 2.439308 1.457191 0.000000 9 C 2.830684 2.436172 1.347830 0.000000 10 C 3.779518 4.218795 3.678115 2.443257 0.000000 11 C 2.442501 3.676384 4.220989 3.781505 2.942718 12 H 1.090815 2.132727 3.443632 3.921396 4.656771 13 H 2.135410 1.089272 2.183411 3.392703 5.305952 14 H 3.395565 2.184704 1.088248 2.133836 4.574715 15 H 3.920977 3.440073 2.130493 1.090876 2.639258 16 H 4.219556 4.920229 4.604028 3.453981 1.080346 17 H 3.453159 4.601696 4.921579 4.221112 2.700734 18 H 4.661893 4.877030 4.045753 2.702499 1.080339 19 H 2.704149 4.046578 4.881009 4.665034 4.022877 11 12 13 14 15 11 C 0.000000 12 H 2.636859 0.000000 13 H 4.573648 2.495904 0.000000 14 H 5.307047 4.308756 2.460046 0.000000 15 H 4.660006 5.011530 4.304926 2.492201 0.000000 16 H 2.701151 4.922654 6.004027 5.562580 3.719548 17 H 1.080673 3.717496 5.561010 6.004105 4.926001 18 H 4.022948 5.611533 5.936542 4.764768 2.437808 19 H 1.080452 2.437795 4.766215 5.939598 5.615536 16 17 18 19 16 H 0.000000 17 H 2.083281 0.000000 18 H 1.801346 3.724011 0.000000 19 H 3.723788 1.801041 5.103133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296438 0.9414817 0.8321001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8153344222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000396 -0.000137 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) = -0.889305392423E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-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=2.16D-04 Max=1.97D-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=6.93D-08 Max=7.24D-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 16 0.002193487 0.000750903 -0.002094795 2 8 0.002483689 0.000395527 -0.001833972 3 8 0.000678644 0.000377570 0.000137023 4 6 -0.000732377 -0.000196898 0.000489748 5 6 -0.000625220 -0.000170704 0.000444154 6 6 -0.000796383 -0.000206091 0.000591422 7 6 -0.000577081 -0.000171762 0.000402716 8 6 -0.000849303 -0.000204417 0.000613851 9 6 -0.001260891 -0.000300305 0.000917985 10 6 -0.000053620 -0.000079956 0.000049346 11 6 -0.000171365 -0.000093837 0.000059111 12 1 -0.000074680 -0.000018818 0.000055392 13 1 -0.000034611 -0.000011019 0.000020214 14 1 -0.000078859 -0.000017724 0.000059364 15 1 -0.000149582 -0.000024422 0.000132419 16 1 0.000047425 -0.000012931 -0.000030095 17 1 0.000008177 -0.000005346 -0.000010185 18 1 -0.000005044 -0.000004760 0.000003101 19 1 -0.000002406 -0.000005009 -0.000006799 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483689 RMS 0.000686184 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004474092 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.40644 # 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 16 0 1.720693 0.184931 -0.591408 2 8 0 1.145800 -0.755626 -1.471335 3 8 0 1.936828 1.578147 -0.584567 4 6 0 -1.615005 -0.060413 -0.259268 5 6 0 -0.950476 0.751263 0.795134 6 6 0 -0.041691 0.042267 1.714193 7 6 0 0.135071 -1.293498 1.661010 8 6 0 -0.536227 -2.093444 0.644518 9 6 0 -1.344867 -1.510082 -0.262151 10 6 0 -2.426468 0.476533 -1.185466 11 6 0 -1.158442 2.070953 0.937850 12 1 0 0.455794 0.654436 2.467582 13 1 0 0.783115 -1.817637 2.362266 14 1 0 -0.342184 -3.164280 0.638570 15 1 0 -1.828101 -2.090246 -1.049473 16 1 0 -2.660481 1.529775 -1.240717 17 1 0 -1.817130 2.646062 0.302851 18 1 0 -2.908537 -0.103377 -1.959051 19 1 0 -0.675365 2.670973 1.695475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410468 0.000000 3 O 1.409897 2.618889 0.000000 4 C 3.361159 3.094264 3.925075 0.000000 5 C 3.062413 3.435399 3.305122 1.487340 0.000000 6 C 2.905538 3.492042 3.399670 2.525947 1.474189 7 C 3.126234 3.335036 4.066360 2.875888 2.471680 8 C 3.436887 3.015925 4.594260 2.472611 2.878654 9 C 3.518400 2.869626 4.517812 1.474626 2.527267 10 C 4.199629 3.789595 4.540153 1.343364 2.485319 11 C 3.766316 4.370727 3.484438 2.486818 1.343578 12 H 3.343325 4.240217 3.516008 3.497845 2.187247 13 H 3.689651 3.994484 4.641791 3.963743 3.472821 14 H 4.121349 3.530922 5.401904 3.472776 3.965603 15 H 4.240306 3.286832 5.277114 2.188620 3.499568 16 H 4.628704 4.445674 4.644149 2.141252 2.770359 17 H 4.401484 4.847491 4.002519 2.771613 2.140957 18 H 4.835632 4.135328 5.309829 2.136430 3.485678 19 H 4.141417 5.008683 3.635438 3.487751 2.138126 6 7 8 9 10 6 C 0.000000 7 C 1.348459 0.000000 8 C 2.439269 1.457330 0.000000 9 C 2.830899 2.436324 1.347686 0.000000 10 C 3.779388 4.218639 3.677857 2.443156 0.000000 11 C 2.442419 3.676366 4.220830 3.781345 2.942540 12 H 1.090796 2.132572 3.443618 3.921601 4.656591 13 H 2.135310 1.089240 2.183436 3.392707 5.305756 14 H 3.395468 2.184715 1.088291 2.133786 4.574589 15 H 3.921317 3.440286 2.130388 1.090863 2.639108 16 H 4.219270 4.919960 4.603725 3.453862 1.080340 17 H 3.453088 4.601719 4.921419 4.220875 2.700599 18 H 4.661838 4.876964 4.045589 2.702471 1.080333 19 H 2.704068 4.046606 4.880936 4.664949 4.022654 11 12 13 14 15 11 C 0.000000 12 H 2.636733 0.000000 13 H 4.573810 2.495871 0.000000 14 H 5.306931 4.308670 2.459852 0.000000 15 H 4.659772 5.011898 4.304966 2.492186 0.000000 16 H 2.700954 4.922283 6.003750 5.562407 3.719406 17 H 1.080668 3.717367 5.561212 6.004019 4.925597 18 H 4.022758 5.611423 5.936393 4.764759 2.437687 19 H 1.080454 2.437641 4.766486 5.939548 5.615402 16 17 18 19 16 H 0.000000 17 H 2.083252 0.000000 18 H 1.801311 3.723813 0.000000 19 H 3.723471 1.801013 5.102904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2275846 0.9327403 0.8260231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3306796133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000425 -0.000144 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) = -0.925941768037E-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=1.96D-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=5.12D-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=7.13D-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 16 0.002071361 0.000676816 -0.001932968 2 8 0.002285837 0.000386053 -0.001683550 3 8 0.000626374 0.000336594 0.000104476 4 6 -0.000649590 -0.000174642 0.000432299 5 6 -0.000556603 -0.000152377 0.000390636 6 6 -0.000698298 -0.000179675 0.000511428 7 6 -0.000575278 -0.000165359 0.000400312 8 6 -0.000821368 -0.000194041 0.000597140 9 6 -0.001116037 -0.000259486 0.000808684 10 6 -0.000086390 -0.000085851 0.000067952 11 6 -0.000194349 -0.000092720 0.000085932 12 1 -0.000061686 -0.000015683 0.000045438 13 1 -0.000038152 -0.000011449 0.000023772 14 1 -0.000079138 -0.000016951 0.000059681 15 1 -0.000129418 -0.000020838 0.000113300 16 1 0.000036680 -0.000013075 -0.000023388 17 1 0.000001228 -0.000005708 -0.000004640 18 1 -0.000008610 -0.000005982 0.000005684 19 1 -0.000006564 -0.000005624 -0.000002188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285837 RMS 0.000632381 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004185389 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.71152 # 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 16 0 1.729966 0.187877 -0.599850 2 8 0 1.165746 -0.752379 -1.486288 3 8 0 1.942399 1.581295 -0.583723 4 6 0 -1.622254 -0.062511 -0.254056 5 6 0 -0.956838 0.749333 0.799610 6 6 0 -0.049742 0.040114 1.720046 7 6 0 0.128129 -1.295311 1.665940 8 6 0 -0.546083 -2.095736 0.651592 9 6 0 -1.357632 -1.513083 -0.252749 10 6 0 -2.427854 0.475512 -1.184749 11 6 0 -1.160945 2.069968 0.939052 12 1 0 0.447679 0.652282 2.473447 13 1 0 0.777434 -1.819355 2.366052 14 1 0 -0.353682 -3.166915 0.647141 15 1 0 -1.846508 -2.094347 -1.035747 16 1 0 -2.656496 1.529706 -1.244080 17 1 0 -1.817582 2.645546 0.302365 18 1 0 -2.910069 -0.104395 -1.958235 19 1 0 -0.676532 2.670340 1.695545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410035 0.000000 3 O 1.409611 2.619895 0.000000 4 C 3.379296 3.125260 3.939229 0.000000 5 C 3.081012 3.462055 3.318335 1.487306 0.000000 6 C 2.927645 3.519379 3.413388 2.525946 1.474116 7 C 3.146352 3.362732 4.077674 2.875765 2.471488 8 C 3.458525 3.050491 4.608591 2.472315 2.878375 9 C 3.542175 2.909935 4.535959 1.474511 2.527176 10 C 4.208599 3.809541 4.547868 1.343373 2.485265 11 C 3.777281 4.388782 3.491188 2.486721 1.343571 12 H 3.362304 4.262417 3.527541 3.497832 2.187195 13 H 3.705789 4.016186 4.650027 3.963581 3.472694 14 H 4.141401 3.562325 5.415950 3.472571 3.965355 15 H 4.264941 3.328294 5.298159 2.188536 3.499509 16 H 4.632125 4.458263 4.646350 2.141252 2.770286 17 H 4.408994 4.862656 4.006899 2.771522 2.140971 18 H 4.843610 4.153900 5.317639 2.136457 3.485638 19 H 4.150023 5.023251 3.638665 3.487665 2.138116 6 7 8 9 10 6 C 0.000000 7 C 1.348305 0.000000 8 C 2.439222 1.457445 0.000000 9 C 2.831063 2.436448 1.347564 0.000000 10 C 3.779262 4.218447 3.677571 2.443053 0.000000 11 C 2.442342 3.676301 4.220637 3.781181 2.942427 12 H 1.090776 2.132440 3.443592 3.921748 4.656430 13 H 2.135221 1.089209 2.183451 3.392703 5.305514 14 H 3.395370 2.184718 1.088330 2.133748 4.574416 15 H 3.921567 3.440460 2.130310 1.090850 2.639004 16 H 4.219016 4.919662 4.603394 3.453744 1.080334 17 H 3.453021 4.601683 4.921222 4.220652 2.700553 18 H 4.661771 4.876841 4.045376 2.702433 1.080326 19 H 2.703989 4.046572 4.880813 4.664844 4.022498 11 12 13 14 15 11 C 0.000000 12 H 2.636641 0.000000 13 H 4.573891 2.495849 0.000000 14 H 5.306772 4.308577 2.459674 0.000000 15 H 4.659544 5.012157 4.304989 2.492197 0.000000 16 H 2.700855 4.921970 6.003427 5.562186 3.719307 17 H 1.080662 3.717272 5.561318 6.003880 4.925238 18 H 4.022631 5.611314 5.936180 4.764675 2.437633 19 H 1.080455 2.437528 4.766651 5.939438 5.615251 16 17 18 19 16 H 0.000000 17 H 2.083356 0.000000 18 H 1.801278 3.723711 0.000000 19 H 3.723264 1.800988 5.102739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256136 0.9239648 0.8198838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8472518666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.959546893057E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=6.51D-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=1.94D-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=7.01D-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 16 0.001957027 0.000610126 -0.001787257 2 8 0.002095557 0.000373548 -0.001540482 3 8 0.000579387 0.000299106 0.000074701 4 6 -0.000576651 -0.000155337 0.000382381 5 6 -0.000497787 -0.000136616 0.000345607 6 6 -0.000617605 -0.000157970 0.000447072 7 6 -0.000566902 -0.000157747 0.000395027 8 6 -0.000785373 -0.000182721 0.000574194 9 6 -0.000986581 -0.000224552 0.000711731 10 6 -0.000111192 -0.000087911 0.000081604 11 6 -0.000210646 -0.000090154 0.000105324 12 1 -0.000051599 -0.000013275 0.000037622 13 1 -0.000040523 -0.000011605 0.000026438 14 1 -0.000077776 -0.000015805 0.000058735 15 1 -0.000111855 -0.000017889 0.000096546 16 1 0.000027674 -0.000012739 -0.000017760 17 1 -0.000004015 -0.000005881 -0.000000488 18 1 -0.000011211 -0.000006651 0.000007524 19 1 -0.000009929 -0.000005927 0.000001479 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095557 RMS 0.000582936 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003927496 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 7.01661 # 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 16 0 1.739516 0.190769 -0.608357 2 8 0 1.185624 -0.748979 -1.501197 3 8 0 1.948025 1.584375 -0.583087 4 6 0 -1.629291 -0.064532 -0.249042 5 6 0 -0.963064 0.747468 0.803945 6 6 0 -0.057541 0.038033 1.725659 7 6 0 0.120705 -1.297192 1.671214 8 6 0 -0.556312 -2.098063 0.658952 9 6 0 -1.369912 -1.515936 -0.243727 10 6 0 -2.429611 0.474382 -1.183776 11 6 0 -1.163843 2.068900 0.940569 12 1 0 0.440201 0.650266 2.478768 13 1 0 0.770904 -1.821191 2.370482 14 1 0 -0.365876 -3.169635 0.656241 15 1 0 -1.863753 -2.098144 -1.022882 16 1 0 -2.653326 1.529408 -1.246865 17 1 0 -1.818715 2.644876 0.302439 18 1 0 -2.912060 -0.105567 -1.957075 19 1 0 -0.678291 2.669561 1.696102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409640 0.000000 3 O 1.409344 2.620825 0.000000 4 C 3.397521 3.155964 3.953184 0.000000 5 C 3.099750 3.488538 3.331472 1.487274 0.000000 6 C 2.949640 3.546470 3.426919 2.525938 1.474051 7 C 3.167179 3.390986 4.089547 2.875642 2.471304 8 C 3.480755 3.085549 4.623279 2.472041 2.878111 9 C 3.565718 2.949614 4.553658 1.474409 2.527082 10 C 4.218194 3.829790 4.555942 1.343379 2.485231 11 C 3.788936 4.407114 3.498573 2.486633 1.343562 12 H 3.380784 4.284118 3.538509 3.497811 2.187152 13 H 3.722859 4.038754 4.659084 3.963420 3.472563 14 H 4.162235 3.594616 5.430532 3.472380 3.965116 15 H 4.288881 3.368639 5.318271 2.188465 3.499435 16 H 4.636455 4.471384 4.649307 2.141248 2.770242 17 H 4.417375 4.878259 4.012126 2.771445 2.140982 18 H 4.852217 4.172867 5.325803 2.136483 3.485612 19 H 4.159415 5.038186 3.642783 3.487585 2.138102 6 7 8 9 10 6 C 0.000000 7 C 1.348169 0.000000 8 C 2.439169 1.457539 0.000000 9 C 2.831188 2.436553 1.347460 0.000000 10 C 3.779144 4.218240 3.677278 2.442953 0.000000 11 C 2.442272 3.676204 4.220424 3.781015 2.942362 12 H 1.090756 2.132325 3.443556 3.921852 4.656284 13 H 2.135142 1.089179 2.183460 3.392693 5.305253 14 H 3.395270 2.184714 1.088365 2.133718 4.574224 15 H 3.921751 3.440603 2.130251 1.090838 2.638934 16 H 4.218792 4.919360 4.603060 3.453630 1.080328 17 H 3.452959 4.601608 4.921000 4.220436 2.700569 18 H 4.661699 4.876691 4.045144 2.702392 1.080320 19 H 2.703913 4.046498 4.880656 4.664726 4.022391 11 12 13 14 15 11 C 0.000000 12 H 2.636577 0.000000 13 H 4.573916 2.495835 0.000000 14 H 5.306585 4.308481 2.459510 0.000000 15 H 4.659320 5.012336 4.305002 2.492225 0.000000 16 H 2.700829 4.921701 6.003089 5.561947 3.719238 17 H 1.080656 3.717201 5.561357 6.003704 4.924911 18 H 4.022550 5.611207 5.935937 4.764556 2.437627 19 H 1.080456 2.437447 4.766741 5.939287 5.615087 16 17 18 19 16 H 0.000000 17 H 2.083551 0.000000 18 H 1.801246 3.723674 0.000000 19 H 3.723139 1.800964 5.102623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237206 0.9151700 0.8136926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3654592131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000476 -0.000153 0.000326 Rot= 1.000000 0.000055 0.000010 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) = -0.990384603364E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-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 16 0.001849745 0.000550192 -0.001655585 2 8 0.001913724 0.000358565 -0.001405877 3 8 0.000537080 0.000264894 0.000047537 4 6 -0.000512927 -0.000138540 0.000339344 5 6 -0.000447986 -0.000122954 0.000308308 6 6 -0.000552381 -0.000140271 0.000396396 7 6 -0.000553111 -0.000149056 0.000387096 8 6 -0.000743112 -0.000170550 0.000546045 9 6 -0.000871191 -0.000194769 0.000626219 10 6 -0.000128695 -0.000087241 0.000090999 11 6 -0.000220680 -0.000086511 0.000118365 12 1 -0.000044053 -0.000011471 0.000031730 13 1 -0.000041891 -0.000011499 0.000028292 14 1 -0.000075042 -0.000014422 0.000056716 15 1 -0.000096584 -0.000015453 0.000082029 16 1 0.000020252 -0.000012106 -0.000013098 17 1 -0.000007716 -0.000005895 0.000002463 18 1 -0.000012909 -0.000006914 0.000008710 19 1 -0.000012523 -0.000005999 0.000004310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913724 RMS 0.000537463 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003705290 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 7.32170 # 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 16 0 1.749351 0.193604 -0.616947 2 8 0 1.205359 -0.745442 -1.516020 3 8 0 1.953717 1.587379 -0.582673 4 6 0 -1.636137 -0.066483 -0.244201 5 6 0 -0.969195 0.745659 0.808183 6 6 0 -0.065187 0.036009 1.731127 7 6 0 0.112841 -1.299128 1.676818 8 6 0 -0.566811 -2.100408 0.666533 9 6 0 -1.381713 -1.518651 -0.235076 10 6 0 -2.431701 0.473167 -1.182570 11 6 0 -1.167098 2.067764 0.942365 12 1 0 0.433153 0.648355 2.483719 13 1 0 0.763596 -1.823130 2.375523 14 1 0 -0.378575 -3.172404 0.665739 15 1 0 -1.879882 -2.101660 -1.010853 16 1 0 -2.650914 1.528921 -1.249105 17 1 0 -1.820421 2.644083 0.302970 18 1 0 -2.914436 -0.106854 -1.955628 19 1 0 -0.680607 2.668663 1.697105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409279 0.000000 3 O 1.409095 2.621684 0.000000 4 C 3.415862 3.186315 3.966972 0.000000 5 C 3.118694 3.514823 3.344605 1.487245 0.000000 6 C 2.971673 3.573362 3.440406 2.525926 1.473994 7 C 3.188695 3.419704 4.101957 2.875526 2.471130 8 C 3.503487 3.120907 4.638249 2.471790 2.877860 9 C 3.589040 2.988580 4.570923 1.474316 2.526987 10 C 4.228390 3.850247 4.564344 1.343385 2.485211 11 C 3.801264 4.425646 3.506565 2.486554 1.343553 12 H 3.399015 4.305448 3.549175 3.497785 2.187114 13 H 3.740830 4.062102 4.668928 3.963266 3.472434 14 H 4.183703 3.627543 5.445517 3.472204 3.964889 15 H 4.312161 3.407819 5.337492 2.188404 3.499353 16 H 4.641662 4.484953 4.652974 2.141242 2.770218 17 H 4.426553 4.894175 4.018097 2.771376 2.140991 18 H 4.861404 4.192107 5.334261 2.136507 3.485598 19 H 4.169587 5.053430 3.647770 3.487510 2.138086 6 7 8 9 10 6 C 0.000000 7 C 1.348049 0.000000 8 C 2.439112 1.457618 0.000000 9 C 2.831283 2.436641 1.347371 0.000000 10 C 3.779037 4.218035 3.676995 2.442859 0.000000 11 C 2.442208 3.676089 4.220201 3.780847 2.942331 12 H 1.090736 2.132224 3.443514 3.921926 4.656152 13 H 2.135071 1.089151 2.183463 3.392681 5.304991 14 H 3.395170 2.184704 1.088397 2.133694 4.574031 15 H 3.921887 3.440723 2.130208 1.090826 2.638887 16 H 4.218595 4.919067 4.602737 3.453523 1.080323 17 H 3.452901 4.601508 4.920764 4.220227 2.700624 18 H 4.661629 4.876534 4.044915 2.702353 1.080313 19 H 2.703843 4.046398 4.880479 4.664598 4.022320 11 12 13 14 15 11 C 0.000000 12 H 2.636531 0.000000 13 H 4.573902 2.495824 0.000000 14 H 5.306379 4.308382 2.459361 0.000000 15 H 4.659101 5.012459 4.305009 2.492263 0.000000 16 H 2.700852 4.921467 6.002753 5.561709 3.719190 17 H 1.080648 3.717149 5.561350 6.003503 4.924606 18 H 4.022502 5.611104 5.935688 4.764426 2.437653 19 H 1.080455 2.437390 4.766779 5.939108 5.614916 16 17 18 19 16 H 0.000000 17 H 2.083804 0.000000 18 H 1.801216 3.723679 0.000000 19 H 3.723073 1.800942 5.102543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2218951 0.9063685 0.8074595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8855777307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000498 -0.000156 0.000342 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) = -0.101869126850E-01 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=2.06D-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=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-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=6.77D-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 16 0.001748786 0.000496399 -0.001536228 2 8 0.001741390 0.000341733 -0.001280652 3 8 0.000498892 0.000233669 0.000022876 4 6 -0.000457538 -0.000123833 0.000302459 5 6 -0.000406178 -0.000111006 0.000277829 6 6 -0.000500520 -0.000125815 0.000357344 7 6 -0.000535190 -0.000139610 0.000376986 8 6 -0.000696383 -0.000157762 0.000514004 9 6 -0.000768520 -0.000169419 0.000551076 10 6 -0.000139834 -0.000084714 0.000096871 11 6 -0.000225188 -0.000082082 0.000126167 12 1 -0.000038639 -0.000010133 0.000027522 13 1 -0.000042437 -0.000011172 0.000029444 14 1 -0.000071235 -0.000012932 0.000053851 15 1 -0.000083298 -0.000013437 0.000069534 16 1 0.000014219 -0.000011294 -0.000009271 17 1 -0.000010087 -0.000005784 0.000004410 18 1 -0.000013815 -0.000006903 0.000009350 19 1 -0.000014424 -0.000005907 0.000006427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748786 RMS 0.000495659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003517926 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.62680 # 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 16 0 1.759476 0.196379 -0.625635 2 8 0 1.224881 -0.741782 -1.530727 3 8 0 1.959484 1.590303 -0.582499 4 6 0 -1.642814 -0.068372 -0.239505 5 6 0 -0.975278 0.743895 0.812366 6 6 0 -0.072786 0.034028 1.736543 7 6 0 0.104576 -1.301110 1.682737 8 6 0 -0.577481 -2.102753 0.674269 9 6 0 -1.393042 -1.521237 -0.226786 10 6 0 -2.434083 0.471887 -1.181156 11 6 0 -1.170673 2.066579 0.944407 12 1 0 0.426319 0.646516 2.488483 13 1 0 0.755575 -1.825155 2.381141 14 1 0 -0.391592 -3.175186 0.675499 15 1 0 -1.894942 -2.104919 -0.999630 16 1 0 -2.649198 1.528276 -1.250836 17 1 0 -1.822583 2.643199 0.303855 18 1 0 -2.917118 -0.108221 -1.953950 19 1 0 -0.683441 2.667669 1.698513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408947 0.000000 3 O 1.408861 2.622480 0.000000 4 C 3.434351 3.216272 3.980628 0.000000 5 C 3.137913 3.540907 3.357809 1.487217 0.000000 6 C 2.993898 3.600121 3.453993 2.525913 1.473942 7 C 3.210880 3.448809 4.114881 2.875418 2.470966 8 C 3.526631 3.156384 4.653421 2.471562 2.877623 9 C 3.612154 3.026769 4.587771 1.474233 2.526892 10 C 4.239156 3.870815 4.573038 1.343389 2.485202 11 C 3.814243 4.444306 3.515133 2.486479 1.343542 12 H 3.417260 4.326560 3.559812 3.497755 2.187081 13 H 3.759670 4.086154 4.679520 3.963122 3.472307 14 H 4.205651 3.660857 5.460770 3.472043 3.964672 15 H 4.334814 3.445794 5.355863 2.188351 3.499265 16 H 4.647713 4.498888 4.657304 2.141234 2.770211 17 H 4.436443 4.910277 4.024704 2.771313 2.140996 18 H 4.871113 4.211493 5.342950 2.136530 3.485592 19 H 4.180524 5.068929 3.653599 3.487439 2.138067 6 7 8 9 10 6 C 0.000000 7 C 1.347941 0.000000 8 C 2.439053 1.457684 0.000000 9 C 2.831357 2.436718 1.347294 0.000000 10 C 3.778943 4.217842 3.676730 2.442771 0.000000 11 C 2.442150 3.675965 4.219973 3.780682 2.942323 12 H 1.090715 2.132133 3.443467 3.921978 4.656033 13 H 2.135006 1.089123 2.183463 3.392669 5.304741 14 H 3.395072 2.184691 1.088426 2.133675 4.573848 15 H 3.921988 3.440825 2.130175 1.090815 2.638855 16 H 4.218425 4.918795 4.602435 3.453423 1.080318 17 H 3.452847 4.601394 4.920522 4.220024 2.700701 18 H 4.661566 4.876383 4.044700 2.702317 1.080305 19 H 2.703777 4.046286 4.880290 4.664466 4.022275 11 12 13 14 15 11 C 0.000000 12 H 2.636500 0.000000 13 H 4.573863 2.495814 0.000000 14 H 5.306164 4.308282 2.459226 0.000000 15 H 4.658888 5.012542 4.305011 2.492307 0.000000 16 H 2.700907 4.921262 6.002435 5.561485 3.719154 17 H 1.080641 3.717109 5.561312 6.003287 4.924320 18 H 4.022474 5.611008 5.935448 4.764301 2.437698 19 H 1.080454 2.437351 4.766782 5.938914 5.614740 16 17 18 19 16 H 0.000000 17 H 2.084085 0.000000 18 H 1.801186 3.723708 0.000000 19 H 3.723047 1.800920 5.102486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201263 0.8975706 0.8011939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4077760783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.104468246611E-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=6.52D-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=1.90D-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=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001653460 0.000448087 -0.001427757 2 8 0.001579546 0.000323654 -0.001165482 3 8 0.000464314 0.000205234 0.000000668 4 6 -0.000409452 -0.000110878 0.000270957 5 6 -0.000371221 -0.000100471 0.000253157 6 6 -0.000459858 -0.000113873 0.000327900 7 6 -0.000514429 -0.000129790 0.000365331 8 6 -0.000646941 -0.000144687 0.000479456 9 6 -0.000677178 -0.000147784 0.000485118 10 6 -0.000145701 -0.000080999 0.000099978 11 6 -0.000225095 -0.000077115 0.000129800 12 1 -0.000034951 -0.000009122 0.000024738 13 1 -0.000042348 -0.000010675 0.000030036 14 1 -0.000066645 -0.000011456 0.000050373 15 1 -0.000071719 -0.000011761 0.000058823 16 1 0.000009373 -0.000010393 -0.000006152 17 1 -0.000011361 -0.000005567 0.000005547 18 1 -0.000014072 -0.000006710 0.000009558 19 1 -0.000015722 -0.000005695 0.000007952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653460 RMS 0.000457285 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003360700 at pt 71 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.93190 # 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 16 0 1.769893 0.199091 -0.634435 2 8 0 1.244131 -0.738014 -1.545301 3 8 0 1.965337 1.593142 -0.582578 4 6 0 -1.649342 -0.070206 -0.234928 5 6 0 -0.981358 0.742167 0.816541 6 6 0 -0.080438 0.032076 1.742002 7 6 0 0.095946 -1.303124 1.688961 8 6 0 -0.588228 -2.105079 0.682096 9 6 0 -1.403901 -1.523699 -0.218846 10 6 0 -2.436717 0.470559 -1.179554 11 6 0 -1.174526 2.065358 0.946660 12 1 0 0.419487 0.644717 2.493242 13 1 0 0.746899 -1.827248 2.387306 14 1 0 -0.404744 -3.177948 0.685392 15 1 0 -1.908969 -2.107941 -0.989185 16 1 0 -2.648123 1.527500 -1.252092 17 1 0 -1.825084 2.642254 0.304996 18 1 0 -2.920028 -0.109642 -1.952095 19 1 0 -0.686748 2.666602 1.700287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408640 0.000000 3 O 1.408640 2.623216 0.000000 4 C 3.453013 3.245802 3.994182 0.000000 5 C 3.157475 3.566796 3.371158 1.487192 0.000000 6 C 3.016467 3.626828 3.467823 2.525901 1.473895 7 C 3.233716 3.478236 4.128301 2.875321 2.470814 8 C 3.550097 3.191817 4.668719 2.471357 2.877401 9 C 3.635064 3.064124 4.604212 1.474158 2.526800 10 C 4.250461 3.891408 4.581992 1.343392 2.485203 11 C 3.827848 4.463033 3.524244 2.486410 1.343532 12 H 3.435774 4.347620 3.570690 3.497725 2.187051 13 H 3.779350 4.110847 4.690828 3.962989 3.472186 14 H 4.227929 3.694327 5.476160 3.471898 3.964466 15 H 4.356865 3.482528 5.373416 2.188304 3.499175 16 H 4.654571 4.513110 4.662249 2.141225 2.770215 17 H 4.446959 4.926448 4.031838 2.771253 2.141000 18 H 4.881280 4.230904 5.351807 2.136553 3.485594 19 H 4.192210 5.084638 3.660238 3.487372 2.138048 6 7 8 9 10 6 C 0.000000 7 C 1.347845 0.000000 8 C 2.438992 1.457739 0.000000 9 C 2.831416 2.436785 1.347227 0.000000 10 C 3.778863 4.217667 3.676488 2.442690 0.000000 11 C 2.442096 3.675838 4.219749 3.780522 2.942328 12 H 1.090694 2.132048 3.443416 3.922014 4.655927 13 H 2.134945 1.089097 2.183460 3.392656 5.304509 14 H 3.394975 2.184675 1.088451 2.133659 4.573679 15 H 3.922064 3.440912 2.130151 1.090804 2.638830 16 H 4.218281 4.918550 4.602159 3.453331 1.080313 17 H 3.452797 4.601274 4.920283 4.219831 2.700786 18 H 4.661513 4.876247 4.044504 2.702286 1.080298 19 H 2.703716 4.046167 4.880098 4.664333 4.022248 11 12 13 14 15 11 C 0.000000 12 H 2.636478 0.000000 13 H 4.573808 2.495802 0.000000 14 H 5.305948 4.308183 2.459102 0.000000 15 H 4.658683 5.012597 4.305010 2.492351 0.000000 16 H 2.700979 4.921083 6.002143 5.561279 3.719126 17 H 1.080633 3.717079 5.561255 6.003067 4.924053 18 H 4.022460 5.610921 5.935227 4.764188 2.437752 19 H 1.080451 2.437325 4.766763 5.938712 5.614566 16 17 18 19 16 H 0.000000 17 H 2.084369 0.000000 18 H 1.801158 3.723748 0.000000 19 H 3.723047 1.800899 5.102447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184036 0.8887858 0.7949048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9321573464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000531 -0.000158 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) = -0.106855821255E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=4.11D-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=6.42D-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=2.45D-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 16 0.001563098 0.000404642 -0.001329030 2 8 0.001429019 0.000304887 -0.001060697 3 8 0.000432915 0.000179381 -0.000019120 4 6 -0.000367612 -0.000099393 0.000244060 5 6 -0.000341947 -0.000091101 0.000233298 6 6 -0.000428315 -0.000103811 0.000306160 7 6 -0.000492025 -0.000119963 0.000352803 8 6 -0.000596390 -0.000131656 0.000443743 9 6 -0.000595798 -0.000129229 0.000427167 10 6 -0.000147416 -0.000076581 0.000101016 11 6 -0.000221371 -0.000071795 0.000130248 12 1 -0.000032596 -0.000008328 0.000023103 13 1 -0.000041807 -0.000010066 0.000030206 14 1 -0.000061555 -0.000010080 0.000046512 15 1 -0.000061586 -0.000010359 0.000049644 16 1 0.000005503 -0.000009457 -0.000003614 17 1 -0.000011769 -0.000005278 0.000006061 18 1 -0.000013821 -0.000006409 0.000009441 19 1 -0.000016527 -0.000005404 0.000009002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563098 RMS 0.000422139 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003229966 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.23700 # 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 16 0 1.780598 0.201734 -0.643360 2 8 0 1.263058 -0.734153 -1.559732 3 8 0 1.971281 1.595889 -0.582923 4 6 0 -1.655740 -0.071989 -0.230445 5 6 0 -0.987478 0.740471 0.820748 6 6 0 -0.088241 0.030142 1.747595 7 6 0 0.086977 -1.305160 1.695483 8 6 0 -0.598963 -2.107369 0.689956 9 6 0 -1.414288 -1.526044 -0.211249 10 6 0 -2.439564 0.469197 -1.177784 11 6 0 -1.178619 2.064119 0.949094 12 1 0 0.412457 0.642930 2.498167 13 1 0 0.737616 -1.829393 2.393999 14 1 0 -0.417864 -3.180658 0.695300 15 1 0 -1.921984 -2.110745 -0.979495 16 1 0 -2.647637 1.526614 -1.252898 17 1 0 -1.827811 2.641279 0.306300 18 1 0 -2.923086 -0.111095 -1.950113 19 1 0 -0.690489 2.665482 1.702392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408357 0.000000 3 O 1.408432 2.623896 0.000000 4 C 3.471864 3.274882 4.007660 0.000000 5 C 3.177435 3.592508 3.384714 1.487169 0.000000 6 C 3.039517 3.653569 3.482027 2.525891 1.473852 7 C 3.257187 3.507940 4.142200 2.875235 2.470672 8 C 3.573794 3.227064 4.684069 2.471172 2.877194 9 C 3.657763 3.100594 4.620248 1.474091 2.526712 10 C 4.262266 3.911949 4.591170 1.343396 2.485210 11 C 3.842050 4.481776 3.533863 2.486345 1.343522 12 H 3.454802 4.368801 3.582064 3.497695 2.187023 13 H 3.799847 4.136137 4.702824 3.962869 3.472070 14 H 4.250391 3.727742 5.491564 3.471767 3.964272 15 H 4.378317 3.517979 5.390169 2.188262 3.499087 16 H 4.662200 4.527555 4.667769 2.141215 2.770227 17 H 4.458009 4.942579 4.039389 2.771196 2.141002 18 H 4.891840 4.250224 5.360768 2.136575 3.485600 19 H 4.204626 5.100522 3.667659 3.487308 2.138029 6 7 8 9 10 6 C 0.000000 7 C 1.347756 0.000000 8 C 2.438932 1.457786 0.000000 9 C 2.831463 2.436846 1.347170 0.000000 10 C 3.778800 4.217513 3.676270 2.442614 0.000000 11 C 2.442046 3.675713 4.219534 3.780371 2.942340 12 H 1.090673 2.131969 3.443362 3.922038 4.655837 13 H 2.134888 1.089071 2.183455 3.392644 5.304302 14 H 3.394881 2.184657 1.088474 2.133645 4.573528 15 H 3.922121 3.440989 2.130132 1.090795 2.638809 16 H 4.218163 4.918334 4.601911 3.453245 1.080309 17 H 3.452749 4.601155 4.920053 4.219649 2.700867 18 H 4.661473 4.876129 4.044332 2.702257 1.080289 19 H 2.703658 4.046048 4.879910 4.664204 4.022231 11 12 13 14 15 11 C 0.000000 12 H 2.636461 0.000000 13 H 4.573744 2.495788 0.000000 14 H 5.305737 4.308085 2.458990 0.000000 15 H 4.658491 5.012632 4.305008 2.492394 0.000000 16 H 2.701055 4.920931 6.001881 5.561095 3.719100 17 H 1.080625 3.717053 5.561188 6.002852 4.923807 18 H 4.022452 5.610846 5.935031 4.764090 2.437807 19 H 1.080447 2.437307 4.766729 5.938512 5.614397 16 17 18 19 16 H 0.000000 17 H 2.084632 0.000000 18 H 1.801131 3.723787 0.000000 19 H 3.723062 1.800877 5.102417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167161 0.8800231 0.7886017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4588060459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000543 -0.000157 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) = -0.109050635232E-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=1.35D-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=1.99D-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 16 0.001477066 0.000365513 -0.001239141 2 8 0.001290371 0.000285918 -0.000966285 3 8 0.000404335 0.000155914 -0.000036492 4 6 -0.000330991 -0.000089128 0.000221028 5 6 -0.000317255 -0.000082700 0.000217306 6 6 -0.000403972 -0.000095124 0.000290408 7 6 -0.000469015 -0.000110429 0.000339998 8 6 -0.000546102 -0.000118951 0.000408039 9 6 -0.000523088 -0.000113228 0.000376129 10 6 -0.000146027 -0.000071813 0.000100592 11 6 -0.000214948 -0.000066301 0.000128387 12 1 -0.000031238 -0.000007670 0.000022351 13 1 -0.000040975 -0.000009395 0.000030078 14 1 -0.000056216 -0.000008859 0.000042478 15 1 -0.000052675 -0.000009174 0.000041760 16 1 0.000002407 -0.000008521 -0.000001535 17 1 -0.000011517 -0.000004945 0.000006116 18 1 -0.000013202 -0.000006046 0.000009096 19 1 -0.000016958 -0.000005061 0.000009687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477066 RMS 0.000390032 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003123934 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.54210 # 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 16 0 1.791579 0.204305 -0.652418 2 8 0 1.281624 -0.730211 -1.574023 3 8 0 1.977323 1.598536 -0.583544 4 6 0 -1.662016 -0.073723 -0.226034 5 6 0 -0.993672 0.738801 0.825026 6 6 0 -0.096281 0.028217 1.753403 7 6 0 0.077692 -1.307206 1.702302 8 6 0 -0.609605 -2.109610 0.697799 9 6 0 -1.424190 -1.528274 -0.203993 10 6 0 -2.442589 0.467813 -1.175859 11 6 0 -1.182912 2.062875 0.951683 12 1 0 0.405048 0.641133 2.503417 13 1 0 0.727758 -1.831574 2.401210 14 1 0 -0.430801 -3.183292 0.705116 15 1 0 -1.933990 -2.113343 -0.970551 16 1 0 -2.647701 1.525638 -1.253275 17 1 0 -1.830657 2.640301 0.307682 18 1 0 -2.926222 -0.112563 -1.948044 19 1 0 -0.694626 2.664329 1.704800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408095 0.000000 3 O 1.408235 2.624521 0.000000 4 C 3.490907 3.303493 4.021076 0.000000 5 C 3.197836 3.618066 3.398533 1.487147 0.000000 6 C 3.063168 3.680434 3.496721 2.525884 1.473813 7 C 3.281278 3.537892 4.156564 2.875160 2.470542 8 C 3.597634 3.262002 4.699402 2.471006 2.877002 9 C 3.680229 3.136131 4.635870 1.474030 2.526630 10 C 4.274530 3.932373 4.600542 1.343399 2.485223 11 C 3.856815 4.500495 3.543954 2.486284 1.343512 12 H 3.474563 4.390272 3.594162 3.497667 2.186996 13 H 3.821147 4.162001 4.715488 3.962761 3.471960 14 H 4.272901 3.760914 5.506867 3.471649 3.964091 15 H 4.399155 3.552098 5.406125 2.188224 3.499003 16 H 4.670563 4.542172 4.673831 2.141204 2.770245 17 H 4.469504 4.958574 4.047254 2.771140 2.141002 18 H 4.902724 4.269349 5.369773 2.136596 3.485611 19 H 4.217750 5.116556 3.675832 3.487247 2.138010 6 7 8 9 10 6 C 0.000000 7 C 1.347676 0.000000 8 C 2.438873 1.457825 0.000000 9 C 2.831502 2.436900 1.347119 0.000000 10 C 3.778753 4.217382 3.676076 2.442544 0.000000 11 C 2.441998 3.675594 4.219332 3.780232 2.942353 12 H 1.090650 2.131894 3.443307 3.922054 4.655764 13 H 2.134834 1.089046 2.183450 3.392633 5.304121 14 H 3.394790 2.184638 1.088494 2.133632 4.573393 15 H 3.922165 3.441056 2.130118 1.090785 2.638786 16 H 4.218072 4.918151 4.601690 3.453165 1.080304 17 H 3.452703 4.601040 4.919839 4.219484 2.700936 18 H 4.661447 4.876032 4.044180 2.702231 1.080281 19 H 2.703603 4.045933 4.879731 4.664083 4.022219 11 12 13 14 15 11 C 0.000000 12 H 2.636446 0.000000 13 H 4.573677 2.495770 0.000000 14 H 5.305538 4.307987 2.458889 0.000000 15 H 4.658315 5.012653 4.305006 2.492434 0.000000 16 H 2.701124 4.920809 6.001655 5.560932 3.719072 17 H 1.080617 3.717029 5.561117 6.002648 4.923585 18 H 4.022446 5.610786 5.934861 4.764007 2.437855 19 H 1.080442 2.437293 4.766688 5.938320 5.614239 16 17 18 19 16 H 0.000000 17 H 2.084855 0.000000 18 H 1.801105 3.723817 0.000000 19 H 3.723080 1.800856 5.102393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150530 0.8712924 0.7822946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9878310116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.111070413938E-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 16 0.001394775 0.000330198 -0.001157244 2 8 0.001163873 0.000267172 -0.000881961 3 8 0.000378267 0.000134633 -0.000051504 4 6 -0.000298677 -0.000079896 0.000201205 5 6 -0.000296133 -0.000075106 0.000204324 6 6 -0.000385113 -0.000087435 0.000279103 7 6 -0.000446259 -0.000101405 0.000327445 8 6 -0.000497172 -0.000106790 0.000373301 9 6 -0.000457922 -0.000099339 0.000331038 10 6 -0.000142467 -0.000066930 0.000099203 11 6 -0.000206667 -0.000060790 0.000124951 12 1 -0.000030604 -0.000007094 0.000022230 13 1 -0.000039990 -0.000008700 0.000029757 14 1 -0.000050826 -0.000007807 0.000038432 15 1 -0.000044779 -0.000008160 0.000034966 16 1 -0.000000074 -0.000007606 0.000000171 17 1 -0.000010792 -0.000004600 0.000005872 18 1 -0.000012337 -0.000005654 0.000008616 19 1 -0.000017105 -0.000004689 0.000010096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394775 RMS 0.000360776 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003047250 at pt 71 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.84720 # 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 16 0 1.802818 0.206797 -0.661617 2 8 0 1.299796 -0.726204 -1.588183 3 8 0 1.983463 1.601076 -0.584446 4 6 0 -1.668175 -0.075410 -0.221678 5 6 0 -0.999966 0.737158 0.829406 6 6 0 -0.104632 0.026295 1.759498 7 6 0 0.068105 -1.309252 1.709420 8 6 0 -0.620080 -2.111786 0.705581 9 6 0 -1.433587 -1.530390 -0.197080 10 6 0 -2.445761 0.466417 -1.173790 11 6 0 -1.187370 2.061641 0.954403 12 1 0 0.397102 0.639308 2.509129 13 1 0 0.717345 -1.833778 2.408939 14 1 0 -0.443420 -3.185827 0.714750 15 1 0 -1.944971 -2.115743 -0.962353 16 1 0 -2.648285 1.524585 -1.253234 17 1 0 -1.833529 2.639344 0.309070 18 1 0 -2.929374 -0.114030 -1.945922 19 1 0 -0.699127 2.663159 1.707487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407852 0.000000 3 O 1.408049 2.625094 0.000000 4 C 3.510126 3.331624 4.034435 0.000000 5 C 3.218700 3.643497 3.412649 1.487128 0.000000 6 C 3.087514 3.707511 3.512000 2.525881 1.473777 7 C 3.305972 3.568080 4.171381 2.875096 2.470423 8 C 3.621531 3.296530 4.714652 2.470858 2.876826 9 C 3.702422 3.170688 4.651060 1.473976 2.526554 10 C 4.287208 3.952627 4.610076 1.343403 2.485240 11 C 3.872105 4.519161 3.554484 2.486227 1.343503 12 H 3.495245 4.412193 3.607180 3.497643 2.186971 13 H 3.843242 4.188431 4.728808 3.962665 3.471858 14 H 4.295330 3.793685 5.521965 3.471544 3.963925 15 H 4.419339 3.584828 5.421268 2.188189 3.498925 16 H 4.679626 4.556927 4.680407 2.141193 2.770268 17 H 4.481355 4.974355 4.055342 2.771087 2.141002 18 H 4.913860 4.288194 5.378770 2.136616 3.485625 19 H 4.231560 5.132729 3.684734 3.487190 2.137992 6 7 8 9 10 6 C 0.000000 7 C 1.347602 0.000000 8 C 2.438815 1.457859 0.000000 9 C 2.831535 2.436949 1.347075 0.000000 10 C 3.778726 4.217276 3.675904 2.442478 0.000000 11 C 2.441953 3.675485 4.219149 3.780109 2.942361 12 H 1.090628 2.131821 3.443249 3.922063 4.655712 13 H 2.134782 1.089022 2.183443 3.392623 5.303969 14 H 3.394702 2.184619 1.088511 2.133620 4.573274 15 H 3.922200 3.441115 2.130107 1.090777 2.638758 16 H 4.218009 4.918000 4.601496 3.453090 1.080300 17 H 3.452659 4.600935 4.919646 4.219340 2.700984 18 H 4.661437 4.875957 4.044050 2.702204 1.080272 19 H 2.703550 4.045824 4.879566 4.663975 4.022208 11 12 13 14 15 11 C 0.000000 12 H 2.636429 0.000000 13 H 4.573610 2.495746 0.000000 14 H 5.305357 4.307892 2.458798 0.000000 15 H 4.658159 5.012664 4.305002 2.492471 0.000000 16 H 2.701177 4.920719 6.001465 5.560789 3.719039 17 H 1.080609 3.717004 5.561046 6.002466 4.923392 18 H 4.022437 5.610744 5.934721 4.763935 2.437891 19 H 1.080435 2.437278 4.766642 5.938143 5.614096 16 17 18 19 16 H 0.000000 17 H 2.085019 0.000000 18 H 1.801080 3.723833 0.000000 19 H 3.723094 1.800834 5.102369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134046 0.8626044 0.7759942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5193966774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.112931835203E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-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=8.04D-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=6.70D-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 16 0.001315678 0.000298240 -0.001082579 2 8 0.001049494 0.000248985 -0.000807176 3 8 0.000354464 0.000115375 -0.000064234 4 6 -0.000269896 -0.000071564 0.000184008 5 6 -0.000277741 -0.000068201 0.000193638 6 6 -0.000370303 -0.000080486 0.000270980 7 6 -0.000424339 -0.000093009 0.000315455 8 6 -0.000450438 -0.000095308 0.000340244 9 6 -0.000399301 -0.000087211 0.000291067 10 6 -0.000137492 -0.000062093 0.000097230 11 6 -0.000197203 -0.000055383 0.000120518 12 1 -0.000030466 -0.000006581 0.000022508 13 1 -0.000038967 -0.000008009 0.000029317 14 1 -0.000045554 -0.000006921 0.000034516 15 1 -0.000037734 -0.000007272 0.000029098 16 1 -0.000002082 -0.000006730 0.000001591 17 1 -0.000009736 -0.000004275 0.000005451 18 1 -0.000011330 -0.000005250 0.000008071 19 1 -0.000017054 -0.000004308 0.000010298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315678 RMS 0.000334164 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003005667 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.15230 # 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 16 0 1.814285 0.209203 -0.670956 2 8 0 1.317554 -0.722145 -1.602227 3 8 0 1.989702 1.603497 -0.585629 4 6 0 -1.674213 -0.077048 -0.217368 5 6 0 -1.006376 0.735541 0.833913 6 6 0 -0.113354 0.024374 1.765941 7 6 0 0.058226 -1.311289 1.716843 8 6 0 -0.630325 -2.113887 0.713265 9 6 0 -1.442451 -1.532392 -0.190517 10 6 0 -2.449053 0.465017 -1.171585 11 6 0 -1.191962 2.060428 0.957235 12 1 0 0.388489 0.637443 2.515420 13 1 0 0.706386 -1.835995 2.417194 14 1 0 -0.455609 -3.188246 0.724128 15 1 0 -1.954899 -2.117950 -0.954910 16 1 0 -2.649366 1.523469 -1.252779 17 1 0 -1.836343 2.638429 0.310404 18 1 0 -2.932489 -0.115485 -1.943774 19 1 0 -0.703962 2.661986 1.710434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407628 0.000000 3 O 1.407873 2.625617 0.000000 4 C 3.529490 3.359264 4.047730 0.000000 5 C 3.240029 3.668825 3.427088 1.487111 0.000000 6 C 3.112623 3.734882 3.527939 2.525882 1.473745 7 C 3.331250 3.598503 4.186641 2.875043 2.470316 8 C 3.645400 3.330568 4.729758 2.470727 2.876666 9 C 3.724286 3.204224 4.665789 1.473927 2.526487 10 C 4.300247 3.972674 4.619743 1.343407 2.485261 11 C 3.887874 4.537756 3.565417 2.486174 1.343494 12 H 3.516998 4.434710 3.621277 3.497623 2.186947 13 H 3.866128 4.215440 4.742779 3.962583 3.471762 14 H 4.317562 3.825923 5.536769 3.471449 3.963773 15 H 4.438809 3.616109 5.435569 2.188158 3.498856 16 H 4.689349 4.571800 4.687478 2.141181 2.770294 17 H 4.493472 4.989857 4.063567 2.771037 2.141002 18 H 4.925176 4.306688 5.387710 2.136636 3.485642 19 H 4.246026 5.149038 3.694338 3.487136 2.137975 6 7 8 9 10 6 C 0.000000 7 C 1.347534 0.000000 8 C 2.438759 1.457887 0.000000 9 C 2.831563 2.436995 1.347036 0.000000 10 C 3.778719 4.217195 3.675755 2.442414 0.000000 11 C 2.441909 3.675385 4.218989 3.780005 2.942361 12 H 1.090605 2.131749 3.443190 3.922068 4.655683 13 H 2.134731 1.088998 2.183436 3.392614 5.303846 14 H 3.394619 2.184600 1.088527 2.133608 4.573169 15 H 3.922228 3.441169 2.130099 1.090769 2.638722 16 H 4.217975 4.917883 4.601328 3.453018 1.080296 17 H 3.452616 4.600841 4.919480 4.219220 2.701004 18 H 4.661445 4.875905 4.043937 2.702175 1.080263 19 H 2.703497 4.045725 4.879419 4.663881 4.022195 11 12 13 14 15 11 C 0.000000 12 H 2.636409 0.000000 13 H 4.573546 2.495717 0.000000 14 H 5.305199 4.307798 2.458717 0.000000 15 H 4.658027 5.012668 4.304999 2.492503 0.000000 16 H 2.701206 4.920664 6.001315 5.560665 3.718998 17 H 1.080602 3.716977 5.560980 6.002310 4.923232 18 H 4.022423 5.610722 5.934611 4.763874 2.437910 19 H 1.080428 2.437258 4.766595 5.937987 5.613973 16 17 18 19 16 H 0.000000 17 H 2.085110 0.000000 18 H 1.801056 3.723828 0.000000 19 H 3.723097 1.800812 5.102344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117617 0.8539710 0.7697122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0537375690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.114650444680E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 16 0.001239259 0.000269220 -0.001014359 2 8 0.000946932 0.000231637 -0.000741205 3 8 0.000332722 0.000097980 -0.000074811 4 6 -0.000244018 -0.000064023 0.000168968 5 6 -0.000261408 -0.000061889 0.000184667 6 6 -0.000358354 -0.000074107 0.000264975 7 6 -0.000403640 -0.000085301 0.000304190 8 6 -0.000406450 -0.000084574 0.000309351 9 6 -0.000346425 -0.000076572 0.000255555 10 6 -0.000131691 -0.000057400 0.000094937 11 6 -0.000187073 -0.000050185 0.000115509 12 1 -0.000030658 -0.000006129 0.000022986 13 1 -0.000037975 -0.000007340 0.000028795 14 1 -0.000040510 -0.000006170 0.000030817 15 1 -0.000031400 -0.000006466 0.000024027 16 1 -0.000003731 -0.000005909 0.000002784 17 1 -0.000008455 -0.000003997 0.000004957 18 1 -0.000010250 -0.000004844 0.000007508 19 1 -0.000016874 -0.000003933 0.000010349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239259 RMS 0.000309971 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003009977 at pt 95 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.45739 # 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 16 0 1.825941 0.211520 -0.680434 2 8 0 1.334891 -0.718048 -1.616175 3 8 0 1.996039 1.605792 -0.587092 4 6 0 -1.680120 -0.078635 -0.213095 5 6 0 -1.012911 0.733953 0.838563 6 6 0 -0.122492 0.022454 1.772777 7 6 0 0.048064 -1.313311 1.724580 8 6 0 -0.640287 -2.115903 0.720824 9 6 0 -1.450751 -1.534277 -0.184313 10 6 0 -2.452444 0.463621 -1.169248 11 6 0 -1.196656 2.059248 0.960163 12 1 0 0.379107 0.635531 2.522379 13 1 0 0.694882 -1.838215 2.425986 14 1 0 -0.467274 -3.190535 0.733192 15 1 0 -1.963734 -2.119968 -0.948235 16 1 0 -2.650933 1.522299 -1.251912 17 1 0 -1.839027 2.637572 0.311635 18 1 0 -2.935525 -0.116918 -1.941618 19 1 0 -0.709108 2.660824 1.713629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407422 0.000000 3 O 1.407707 2.626091 0.000000 4 C 3.548952 3.386410 4.060950 0.000000 5 C 3.261804 3.694079 3.441856 1.487095 0.000000 6 C 3.138531 3.762619 3.544590 2.525889 1.473715 7 C 3.357089 3.629174 4.202332 2.875001 2.470219 8 C 3.669155 3.364059 4.744667 2.470611 2.876524 9 C 3.745751 3.236705 4.680023 1.473883 2.526429 10 C 4.313591 3.992492 4.629520 1.343411 2.485284 11 C 3.904069 4.556273 3.576720 2.486125 1.343487 12 H 3.539933 4.457951 3.636577 3.497609 2.186925 13 H 3.889801 4.243047 4.757397 3.962513 3.471674 14 H 4.339487 3.857527 5.551199 3.471365 3.963638 15 H 4.457487 3.645882 5.448992 2.188129 3.498796 16 H 4.699694 4.586789 4.695029 2.141170 2.770323 17 H 4.505765 5.005036 4.071856 2.770988 2.141001 18 H 4.936599 4.324780 5.396553 2.136656 3.485661 19 H 4.261114 5.165490 3.704622 3.487085 2.137959 6 7 8 9 10 6 C 0.000000 7 C 1.347471 0.000000 8 C 2.438705 1.457912 0.000000 9 C 2.831587 2.437036 1.347002 0.000000 10 C 3.778732 4.217139 3.675626 2.442351 0.000000 11 C 2.441865 3.675298 4.218853 3.779922 2.942350 12 H 1.090582 2.131679 3.443131 3.922069 4.655679 13 H 2.134682 1.088976 2.183429 3.392607 5.303755 14 H 3.394541 2.184581 1.088541 2.133597 4.573077 15 H 3.922251 3.441216 2.130091 1.090762 2.638677 16 H 4.217973 4.917802 4.601185 3.452950 1.080292 17 H 3.452575 4.600761 4.919343 4.219129 2.700992 18 H 4.661471 4.875876 4.043842 2.702143 1.080254 19 H 2.703445 4.045636 4.879294 4.663806 4.022176 11 12 13 14 15 11 C 0.000000 12 H 2.636384 0.000000 13 H 4.573486 2.495680 0.000000 14 H 5.305067 4.307706 2.458644 0.000000 15 H 4.657922 5.012668 4.304997 2.492530 0.000000 16 H 2.701206 4.920648 6.001205 5.560559 3.718947 17 H 1.080596 3.716945 5.560921 6.002187 4.923110 18 H 4.022400 5.610725 5.934533 4.763821 2.437908 19 H 1.080420 2.437232 4.766549 5.937856 5.613873 16 17 18 19 16 H 0.000000 17 H 2.085115 0.000000 18 H 1.801033 3.723798 0.000000 19 H 3.723084 1.800790 5.102314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101171 0.8454052 0.7634606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5911557696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000567 -0.000145 0.000417 Rot= 1.000000 0.000032 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) = -0.116240527476E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=6.05D-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 16 0.001165042 0.000242757 -0.000951778 2 8 0.000855643 0.000215317 -0.000683203 3 8 0.000312872 0.000082329 -0.000083393 4 6 -0.000220570 -0.000057203 0.000155695 5 6 -0.000246584 -0.000056094 0.000176926 6 6 -0.000348320 -0.000068190 0.000260246 7 6 -0.000384331 -0.000078296 0.000293659 8 6 -0.000365522 -0.000074594 0.000280881 9 6 -0.000298640 -0.000067199 0.000223962 10 6 -0.000125477 -0.000052915 0.000092494 11 6 -0.000176663 -0.000045278 0.000110230 12 1 -0.000031054 -0.000005746 0.000023499 13 1 -0.000037064 -0.000006702 0.000028206 14 1 -0.000035774 -0.000005522 0.000027400 15 1 -0.000025665 -0.000005707 0.000019665 16 1 -0.000005089 -0.000005157 0.000003790 17 1 -0.000007035 -0.000003787 0.000004469 18 1 -0.000009162 -0.000004440 0.000006973 19 1 -0.000016607 -0.000003575 0.000010280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165042 RMS 0.000287952 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003066164 at pt 95 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 9.76249 # 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 16 0 1.837737 0.213739 -0.690042 2 8 0 1.351809 -0.713925 -1.630051 3 8 0 2.002472 1.607949 -0.588829 4 6 0 -1.685884 -0.080168 -0.208858 5 6 0 -1.019571 0.732397 0.843366 6 6 0 -0.132076 0.020534 1.780039 7 6 0 0.037622 -1.315309 1.732637 8 6 0 -0.649919 -2.117826 0.728237 9 6 0 -1.458456 -1.536042 -0.178478 10 6 0 -2.455913 0.462236 -1.166783 11 6 0 -1.201424 2.058110 0.963174 12 1 0 0.368881 0.633568 2.530073 13 1 0 0.682830 -1.840430 2.435329 14 1 0 -0.478342 -3.192685 0.741901 15 1 0 -1.971437 -2.121797 -0.942344 16 1 0 -2.652973 1.521084 -1.250632 17 1 0 -1.841521 2.636788 0.312726 18 1 0 -2.938446 -0.118323 -1.939468 19 1 0 -0.714539 2.659681 1.717057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407233 0.000000 3 O 1.407552 2.626519 0.000000 4 C 3.568449 3.413066 4.074075 0.000000 5 C 3.283985 3.719286 3.456952 1.487081 0.000000 6 C 3.165248 3.790786 3.561982 2.525901 1.473687 7 C 3.383456 3.660112 4.218445 2.874970 2.470134 8 C 3.692715 3.396966 4.759332 2.470510 2.876398 9 C 3.766739 3.268109 4.693729 1.473844 2.526381 10 C 4.327177 4.012071 4.639384 1.343416 2.485309 11 C 3.920628 4.574713 3.588357 2.486080 1.343481 12 H 3.564118 4.482022 3.653162 3.497603 2.186904 13 H 3.914251 4.271283 4.772662 3.962456 3.471593 14 H 4.361010 3.888427 5.565192 3.471291 3.963520 15 H 4.475287 3.674100 5.461495 2.188102 3.498747 16 H 4.710615 4.601903 4.703052 2.141159 2.770353 17 H 4.518146 5.019862 4.080146 2.770942 2.141001 18 H 4.948056 4.342439 5.405267 2.136675 3.485681 19 H 4.276783 5.182099 3.715562 3.487038 2.137945 6 7 8 9 10 6 C 0.000000 7 C 1.347413 0.000000 8 C 2.438654 1.457932 0.000000 9 C 2.831608 2.437075 1.346972 0.000000 10 C 3.778767 4.217110 3.675517 2.442290 0.000000 11 C 2.441821 3.675223 4.218743 3.779863 2.942324 12 H 1.090559 2.131610 3.443071 3.922068 4.655702 13 H 2.134635 1.088954 2.183423 3.392602 5.303695 14 H 3.394467 2.184563 1.088553 2.133585 4.572997 15 H 3.922270 3.441259 2.130085 1.090756 2.638619 16 H 4.218002 4.917756 4.601066 3.452883 1.080289 17 H 3.452534 4.600695 4.919239 4.219067 2.700944 18 H 4.661516 4.875871 4.043763 2.702108 1.080245 19 H 2.703392 4.045558 4.879192 4.663750 4.022149 11 12 13 14 15 11 C 0.000000 12 H 2.636352 0.000000 13 H 4.573431 2.495638 0.000000 14 H 5.304965 4.307616 2.458579 0.000000 15 H 4.657847 5.012665 4.304994 2.492552 0.000000 16 H 2.701171 4.920673 6.001139 5.560470 3.718886 17 H 1.080590 3.716907 5.560870 6.002099 4.923028 18 H 4.022367 5.610753 5.934488 4.763775 2.437883 19 H 1.080410 2.437197 4.766504 5.937753 5.613799 16 17 18 19 16 H 0.000000 17 H 2.085027 0.000000 18 H 1.801012 3.723742 0.000000 19 H 3.723052 1.800767 5.102279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084653 0.8369205 0.7572514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1320053945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.117714981430E-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=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001092591 0.000218499 -0.000894032 2 8 0.000774900 0.000200170 -0.000632240 3 8 0.000294767 0.000068304 -0.000090163 4 6 -0.000199197 -0.000051052 0.000143889 5 6 -0.000232877 -0.000050773 0.000170059 6 6 -0.000339453 -0.000062680 0.000256122 7 6 -0.000366412 -0.000071969 0.000283735 8 6 -0.000327770 -0.000065342 0.000254924 9 6 -0.000255439 -0.000058929 0.000195865 10 6 -0.000119120 -0.000048668 0.000089978 11 6 -0.000166210 -0.000040700 0.000104865 12 1 -0.000031562 -0.000005442 0.000023918 13 1 -0.000036257 -0.000006095 0.000027546 14 1 -0.000031384 -0.000004936 0.000024296 15 1 -0.000020446 -0.000004953 0.000015954 16 1 -0.000006215 -0.000004496 0.000004645 17 1 -0.000005535 -0.000003660 0.000004042 18 1 -0.000008093 -0.000004036 0.000006483 19 1 -0.000016288 -0.000003241 0.000010115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092591 RMS 0.000267854 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003181267 at pt 143 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.06758 # 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 16 0 1.849618 0.215858 -0.699766 2 8 0 1.368324 -0.709787 -1.643883 3 8 0 2.009000 1.609961 -0.590830 4 6 0 -1.691491 -0.081644 -0.204655 5 6 0 -1.026350 0.730876 0.848328 6 6 0 -0.142123 0.018619 1.787748 7 6 0 0.026908 -1.317279 1.741018 8 6 0 -0.659188 -2.119649 0.735488 9 6 0 -1.465538 -1.537685 -0.173018 10 6 0 -2.459443 0.460866 -1.164192 11 6 0 -1.206240 2.057021 0.966255 12 1 0 0.357762 0.631556 2.538544 13 1 0 0.670228 -1.842636 2.445232 14 1 0 -0.488758 -3.194688 0.750228 15 1 0 -1.977971 -2.123438 -0.937246 16 1 0 -2.655480 1.519830 -1.248937 17 1 0 -1.843777 2.636085 0.313649 18 1 0 -2.941228 -0.119693 -1.937332 19 1 0 -0.720232 2.658568 1.720710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407060 0.000000 3 O 1.407406 2.626902 0.000000 4 C 3.587910 3.439246 4.087088 0.000000 5 C 3.306514 3.744475 3.472365 1.487069 0.000000 6 C 3.192752 3.819439 3.580130 2.525918 1.473661 7 C 3.410309 3.691341 4.234966 2.874949 2.470058 8 C 3.716000 3.429275 4.773713 2.470421 2.876288 9 C 3.787168 3.298430 4.706873 1.473809 2.526342 10 C 4.340937 4.031419 4.649317 1.343421 2.485336 11 C 3.937484 4.593085 3.600298 2.486038 1.343476 12 H 3.589581 4.507009 3.671082 3.497604 2.186884 13 H 3.939464 4.300180 4.788571 3.962412 3.471519 14 H 4.382044 3.918578 5.578699 3.471226 3.963418 15 H 4.492120 3.700735 5.473044 2.188077 3.498709 16 H 4.722059 4.617161 4.711540 2.141149 2.770385 17 H 4.530527 5.034321 4.088386 2.770899 2.141002 18 H 4.959473 4.359652 5.413827 2.136694 3.485703 19 H 4.292979 5.198881 3.727131 3.486995 2.137932 6 7 8 9 10 6 C 0.000000 7 C 1.347360 0.000000 8 C 2.438605 1.457950 0.000000 9 C 2.831627 2.437110 1.346946 0.000000 10 C 3.778823 4.217106 3.675426 2.442229 0.000000 11 C 2.441778 3.675161 4.218660 3.779827 2.942284 12 H 1.090537 2.131541 3.443011 3.922065 4.655753 13 H 2.134588 1.088934 2.183416 3.392598 5.303668 14 H 3.394399 2.184546 1.088564 2.133574 4.572928 15 H 3.922287 3.441298 2.130080 1.090751 2.638550 16 H 4.218063 4.917746 4.600970 3.452820 1.080285 17 H 3.452495 4.600645 4.919167 4.219037 2.700859 18 H 4.661581 4.875890 4.043698 2.702067 1.080236 19 H 2.703338 4.045490 4.879113 4.663714 4.022115 11 12 13 14 15 11 C 0.000000 12 H 2.636313 0.000000 13 H 4.573382 2.495589 0.000000 14 H 5.304893 4.307529 2.458522 0.000000 15 H 4.657802 5.012659 4.304993 2.492569 0.000000 16 H 2.701101 4.920739 6.001116 5.560397 3.718813 17 H 1.080585 3.716863 5.560827 6.002049 4.922987 18 H 4.022323 5.610809 5.934476 4.763736 2.437833 19 H 1.080400 2.437151 4.766460 5.937678 5.613752 16 17 18 19 16 H 0.000000 17 H 2.084841 0.000000 18 H 1.800992 3.723658 0.000000 19 H 3.722998 1.800744 5.102237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068031 0.8285303 0.7510963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6766686885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.119085229048E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=8.01D-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=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.94D-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 16 0.001021550 0.000196142 -0.000840285 2 8 0.000703823 0.000186251 -0.000587408 3 8 0.000278273 0.000055825 -0.000095318 4 6 -0.000179616 -0.000045521 0.000133289 5 6 -0.000219975 -0.000045891 0.000163786 6 6 -0.000331183 -0.000057516 0.000252085 7 6 -0.000349772 -0.000066293 0.000274227 8 6 -0.000293166 -0.000056764 0.000231439 9 6 -0.000216426 -0.000051618 0.000170924 10 6 -0.000112803 -0.000044682 0.000087449 11 6 -0.000155861 -0.000036485 0.000099519 12 1 -0.000032118 -0.000005230 0.000024150 13 1 -0.000035553 -0.000005522 0.000026792 14 1 -0.000027354 -0.000004381 0.000021514 15 1 -0.000015679 -0.000004179 0.000012848 16 1 -0.000007136 -0.000003942 0.000005358 17 1 -0.000003997 -0.000003622 0.000003708 18 1 -0.000007073 -0.000003634 0.000006053 19 1 -0.000015934 -0.000002939 0.000009870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021550 RMS 0.000249421 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003362242 at pt 143 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.37267 # 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 16 0 1.861524 0.217872 -0.709590 2 8 0 1.384463 -0.705642 -1.657702 3 8 0 2.015625 1.611818 -0.593086 4 6 0 -1.696924 -0.083060 -0.200488 5 6 0 -1.033237 0.729394 0.853447 6 6 0 -0.152638 0.016710 1.795908 7 6 0 0.015928 -1.319216 1.749725 8 6 0 -0.668067 -2.121369 0.742570 9 6 0 -1.471973 -1.539205 -0.167936 10 6 0 -2.463022 0.459515 -1.161477 11 6 0 -1.211078 2.055986 0.969397 12 1 0 0.345726 0.629494 2.547809 13 1 0 0.657073 -1.844827 2.455700 14 1 0 -0.498484 -3.196540 0.758157 15 1 0 -1.983310 -2.124892 -0.932944 16 1 0 -2.658444 1.518541 -1.246830 17 1 0 -1.845753 2.635471 0.314387 18 1 0 -2.943852 -0.121025 -1.935213 19 1 0 -0.726164 2.657490 1.724574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406904 0.000000 3 O 1.407270 2.627241 0.000000 4 C 3.607256 3.464971 4.099972 0.000000 5 C 3.329321 3.769677 3.488078 1.487058 0.000000 6 C 3.220999 3.848622 3.599031 2.525940 1.473638 7 C 3.437599 3.722891 4.251883 2.874939 2.469993 8 C 3.738936 3.460992 4.787783 2.470346 2.876194 9 C 3.806955 3.327680 4.719432 1.473778 2.526313 10 C 4.354800 4.050551 4.659307 1.343426 2.485365 11 C 3.954559 4.611406 3.612512 2.486000 1.343472 12 H 3.616314 4.532978 3.690358 3.497612 2.186866 13 H 3.965411 4.329771 4.805118 3.962380 3.471452 14 H 4.402514 3.947967 5.591683 3.471169 3.963332 15 H 4.507901 3.725780 5.483611 2.188055 3.498683 16 H 4.733970 4.632591 4.720487 2.141140 2.770417 17 H 4.542820 5.048412 4.096536 2.770859 2.141003 18 H 4.970778 4.376425 5.422219 2.136712 3.485726 19 H 4.309642 5.215859 3.739302 3.486955 2.137921 6 7 8 9 10 6 C 0.000000 7 C 1.347310 0.000000 8 C 2.438559 1.457964 0.000000 9 C 2.831644 2.437144 1.346923 0.000000 10 C 3.778899 4.217128 3.675353 2.442168 0.000000 11 C 2.441734 3.675111 4.218602 3.779814 2.942228 12 H 1.090516 2.131473 3.442952 3.922061 4.655831 13 H 2.134543 1.088914 2.183411 3.392596 5.303673 14 H 3.394336 2.184530 1.088574 2.133562 4.572870 15 H 3.922302 3.441333 2.130076 1.090748 2.638468 16 H 4.218153 4.917771 4.600897 3.452758 1.080283 17 H 3.452456 4.600608 4.919127 4.219036 2.700736 18 H 4.661664 4.875933 4.043648 2.702023 1.080228 19 H 2.703283 4.045432 4.879057 4.663698 4.022071 11 12 13 14 15 11 C 0.000000 12 H 2.636267 0.000000 13 H 4.573338 2.495534 0.000000 14 H 5.304851 4.307446 2.458473 0.000000 15 H 4.657787 5.012653 4.304992 2.492581 0.000000 16 H 2.700995 4.920846 6.001135 5.560341 3.718728 17 H 1.080580 3.716813 5.560794 6.002034 4.922988 18 H 4.022268 5.610890 5.934497 4.763702 2.437758 19 H 1.080390 2.437094 4.766418 5.937631 5.613732 16 17 18 19 16 H 0.000000 17 H 2.084561 0.000000 18 H 1.800974 3.723545 0.000000 19 H 3.722922 1.800720 5.102188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051297 0.8202471 0.7450059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2255268040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.120361188941E-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=2.20D-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 16 0.000951598 0.000175428 -0.000789782 2 8 0.000641477 0.000173571 -0.000547789 3 8 0.000263275 0.000044804 -0.000099048 4 6 -0.000161648 -0.000040577 0.000123697 5 6 -0.000207661 -0.000041405 0.000157893 6 6 -0.000323090 -0.000052676 0.000247757 7 6 -0.000334204 -0.000061215 0.000264903 8 6 -0.000261580 -0.000048803 0.000210290 9 6 -0.000181264 -0.000045150 0.000148841 10 6 -0.000106594 -0.000040963 0.000084896 11 6 -0.000145704 -0.000032643 0.000094246 12 1 -0.000032669 -0.000005115 0.000024128 13 1 -0.000034938 -0.000004978 0.000025926 14 1 -0.000023685 -0.000003831 0.000019054 15 1 -0.000011320 -0.000003362 0.000010316 16 1 -0.000007880 -0.000003511 0.000005954 17 1 -0.000002451 -0.000003677 0.000003489 18 1 -0.000006110 -0.000003229 0.000005684 19 1 -0.000015552 -0.000002668 0.000009544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951598 RMS 0.000232407 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003631979 at pt 191 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.67776 # 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 16 0 1.873386 0.219777 -0.719491 2 8 0 1.400262 -0.701495 -1.671539 3 8 0 2.022350 1.613517 -0.595583 4 6 0 -1.702172 -0.084416 -0.196358 5 6 0 -1.040218 0.727954 0.858718 6 6 0 -0.163615 0.014811 1.804519 7 6 0 0.004691 -1.321117 1.758752 8 6 0 -0.676538 -2.122983 0.749479 9 6 0 -1.477747 -1.540600 -0.163233 10 6 0 -2.466635 0.458187 -1.158642 11 6 0 -1.215914 2.055009 0.972589 12 1 0 0.332764 0.627388 2.557870 13 1 0 0.643369 -1.847001 2.466728 14 1 0 -0.507499 -3.198240 0.765686 15 1 0 -1.987437 -2.126161 -0.929431 16 1 0 -2.661853 1.517222 -1.244315 17 1 0 -1.847418 2.634949 0.314928 18 1 0 -2.946306 -0.122318 -1.933112 19 1 0 -0.732308 2.656452 1.728638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406764 0.000000 3 O 1.407143 2.627538 0.000000 4 C 3.626406 3.490279 4.112715 0.000000 5 C 3.352324 3.794926 3.504074 1.487049 0.000000 6 C 3.249925 3.878374 3.618673 2.525967 1.473616 7 C 3.465266 3.754790 4.269183 2.874938 2.469937 8 C 3.761451 3.492142 4.801523 2.470281 2.876115 9 C 3.826022 3.355894 4.731391 1.473750 2.526293 10 C 4.368693 4.069498 4.669348 1.343432 2.485393 11 C 3.971774 4.629698 3.624974 2.485965 1.343469 12 H 3.644278 4.559976 3.710987 3.497629 2.186850 13 H 3.992056 4.360083 4.822295 3.962361 3.471392 14 H 4.422353 3.976601 5.604123 3.471120 3.963262 15 H 4.522550 3.749254 5.493181 2.188034 3.498667 16 H 4.746283 4.648226 4.729893 2.141131 2.770450 17 H 4.554938 5.062147 4.104566 2.770822 2.141006 18 H 4.981901 4.392780 5.430437 2.136731 3.485749 19 H 4.326703 5.233055 3.752048 3.486918 2.137913 6 7 8 9 10 6 C 0.000000 7 C 1.347265 0.000000 8 C 2.438516 1.457976 0.000000 9 C 2.831658 2.437175 1.346903 0.000000 10 C 3.778995 4.217174 3.675297 2.442107 0.000000 11 C 2.441690 3.675072 4.218569 3.779822 2.942157 12 H 1.090497 2.131406 3.442893 3.922056 4.655935 13 H 2.134500 1.088896 2.183407 3.392596 5.303709 14 H 3.394278 2.184516 1.088584 2.133551 4.572823 15 H 3.922316 3.441366 2.130071 1.090745 2.638374 16 H 4.218272 4.917828 4.600846 3.452698 1.080281 17 H 3.452419 4.600586 4.919117 4.219064 2.700580 18 H 4.661765 4.875998 4.043612 2.701974 1.080219 19 H 2.703227 4.045383 4.879022 4.663700 4.022020 11 12 13 14 15 11 C 0.000000 12 H 2.636214 0.000000 13 H 4.573300 2.495473 0.000000 14 H 5.304836 4.307365 2.458432 0.000000 15 H 4.657801 5.012648 4.304993 2.492588 0.000000 16 H 2.700855 4.920991 6.001194 5.560299 3.718632 17 H 1.080577 3.716758 5.560768 6.002054 4.923027 18 H 4.022202 5.610997 5.934551 4.763674 2.437661 19 H 1.080379 2.437028 4.766377 5.937611 5.613738 16 17 18 19 16 H 0.000000 17 H 2.084192 0.000000 18 H 1.800957 3.723407 0.000000 19 H 3.722827 1.800697 5.102133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034466 0.8120824 0.7389896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7789328715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000562 -0.000125 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) = -0.121551317892E-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=2.21D-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=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-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 16 0.000882499 0.000156103 -0.000741879 2 8 0.000586905 0.000162123 -0.000512507 3 8 0.000249664 0.000035178 -0.000101530 4 6 -0.000145131 -0.000036177 0.000114960 5 6 -0.000195777 -0.000037294 0.000152203 6 6 -0.000314846 -0.000048131 0.000242878 7 6 -0.000319496 -0.000056696 0.000255535 8 6 -0.000232827 -0.000041399 0.000191301 9 6 -0.000149681 -0.000039424 0.000129366 10 6 -0.000100539 -0.000037516 0.000082303 11 6 -0.000135765 -0.000029168 0.000089053 12 1 -0.000033178 -0.000005097 0.000023816 13 1 -0.000034393 -0.000004461 0.000024926 14 1 -0.000020357 -0.000003267 0.000016896 15 1 -0.000007333 -0.000002485 0.000008320 16 1 -0.000008458 -0.000003208 0.000006436 17 1 -0.000000923 -0.000003818 0.000003393 18 1 -0.000005215 -0.000002828 0.000005379 19 1 -0.000015148 -0.000002434 0.000009151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882499 RMS 0.000216590 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004029812 at pt 191 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.98285 # 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 16 0 1.885139 0.221574 -0.729444 2 8 0 1.415768 -0.697349 -1.685428 3 8 0 2.029185 1.615051 -0.598312 4 6 0 -1.707224 -0.085708 -0.192267 5 6 0 -1.047277 0.726559 0.864133 6 6 0 -0.175044 0.012923 1.813565 7 6 0 -0.006794 -1.322979 1.768093 8 6 0 -0.684592 -2.124489 0.756216 9 6 0 -1.482852 -1.541871 -0.158900 10 6 0 -2.470272 0.456880 -1.155689 11 6 0 -1.220725 2.054093 0.975823 12 1 0 0.318888 0.625239 2.568710 13 1 0 0.629125 -1.849157 2.478306 14 1 0 -0.515791 -3.199786 0.772820 15 1 0 -1.990352 -2.127246 -0.926690 16 1 0 -2.665695 1.515873 -1.241402 17 1 0 -1.848747 2.634520 0.315268 18 1 0 -2.948582 -0.123571 -1.931029 19 1 0 -0.738639 2.655457 1.732888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406639 0.000000 3 O 1.407027 2.627793 0.000000 4 C 3.645278 3.515211 4.125314 0.000000 5 C 3.375435 3.820257 3.520339 1.487041 0.000000 6 C 3.279449 3.908724 3.639038 2.525999 1.473597 7 C 3.493242 3.787070 4.286853 2.874946 2.469889 8 C 3.783479 3.522763 4.814924 2.470227 2.876049 9 C 3.844296 3.383120 4.742746 1.473725 2.526280 10 C 4.382541 4.088298 4.679439 1.343439 2.485422 11 C 3.989041 4.647987 3.637661 2.485933 1.343468 12 H 3.673406 4.588036 3.732945 3.497652 2.186836 13 H 4.019348 4.391144 4.840092 3.962353 3.471338 14 H 4.441505 4.004510 5.616011 3.471079 3.963206 15 H 4.535999 3.771199 5.501754 2.188016 3.498662 16 H 4.758928 4.664102 4.739757 2.141124 2.770482 17 H 4.566797 5.075549 4.112457 2.770788 2.141010 18 H 4.992774 4.408752 5.438485 2.136749 3.485773 19 H 4.344085 5.250491 3.765341 3.486885 2.137906 6 7 8 9 10 6 C 0.000000 7 C 1.347223 0.000000 8 C 2.438475 1.457986 0.000000 9 C 2.831672 2.437204 1.346885 0.000000 10 C 3.779106 4.217242 3.675255 2.442047 0.000000 11 C 2.441646 3.675043 4.218556 3.779849 2.942074 12 H 1.090478 2.131340 3.442835 3.922051 4.656061 13 H 2.134458 1.088879 2.183404 3.392598 5.303771 14 H 3.394225 2.184503 1.088593 2.133540 4.572784 15 H 3.922329 3.441396 2.130068 1.090744 2.638271 16 H 4.218415 4.917916 4.600813 3.452640 1.080279 17 H 3.452383 4.600575 4.919132 4.219118 2.700393 18 H 4.661881 4.876085 4.043589 2.701922 1.080211 19 H 2.703171 4.045342 4.879005 4.663719 4.021961 11 12 13 14 15 11 C 0.000000 12 H 2.636157 0.000000 13 H 4.573266 2.495407 0.000000 14 H 5.304846 4.307288 2.458397 0.000000 15 H 4.657840 5.012642 4.304996 2.492590 0.000000 16 H 2.700685 4.921170 6.001291 5.560272 3.718528 17 H 1.080574 3.716699 5.560750 6.002105 4.923101 18 H 4.022126 5.611126 5.934633 4.763651 2.437543 19 H 1.080367 2.436954 4.766338 5.937615 5.613767 16 17 18 19 16 H 0.000000 17 H 2.083745 0.000000 18 H 1.800941 3.723246 0.000000 19 H 3.722713 1.800673 5.102072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017573 0.8040461 0.7330550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3371951774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.122662721491E-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=2.22D-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=9.32D-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 16 0.000814169 0.000137966 -0.000696019 2 8 0.000539144 0.000151849 -0.000480785 3 8 0.000237309 0.000026889 -0.000102936 4 6 -0.000129937 -0.000032285 0.000106921 5 6 -0.000184211 -0.000033536 0.000146619 6 6 -0.000306240 -0.000043855 0.000237256 7 6 -0.000305434 -0.000052684 0.000245955 8 6 -0.000206687 -0.000034508 0.000174251 9 6 -0.000121430 -0.000034352 0.000112269 10 6 -0.000094649 -0.000034334 0.000079661 11 6 -0.000126061 -0.000026046 0.000083936 12 1 -0.000033613 -0.000005174 0.000023200 13 1 -0.000033888 -0.000003965 0.000023777 14 1 -0.000017355 -0.000002678 0.000015019 15 1 -0.000003695 -0.000001546 0.000006827 16 1 -0.000008886 -0.000003041 0.000006815 17 1 0.000000571 -0.000004041 0.000003414 18 1 -0.000004390 -0.000002429 0.000005129 19 1 -0.000014718 -0.000002230 0.000008690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814169 RMS 0.000201780 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004658487 at pt 25 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 11.28794 # 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 16 0 1.896712 0.223260 -0.739421 2 8 0 1.431033 -0.693204 -1.699401 3 8 0 2.036142 1.616420 -0.601262 4 6 0 -1.712071 -0.086939 -0.188216 5 6 0 -1.054398 0.725208 0.869684 6 6 0 -0.186906 0.011050 1.823030 7 6 0 -0.018513 -1.324802 1.777735 8 6 0 -0.692223 -2.125887 0.762784 9 6 0 -1.487286 -1.543017 -0.154927 10 6 0 -2.473925 0.455596 -1.152622 11 6 0 -1.225490 2.053238 0.979089 12 1 0 0.304115 0.623052 2.580300 13 1 0 0.614352 -1.851293 2.490415 14 1 0 -0.523362 -3.201181 0.779572 15 1 0 -1.992065 -2.128150 -0.924693 16 1 0 -2.669952 1.514495 -1.238102 17 1 0 -1.849718 2.634185 0.315405 18 1 0 -2.950679 -0.124787 -1.928961 19 1 0 -0.745128 2.654509 1.737308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406529 0.000000 3 O 1.406920 2.628009 0.000000 4 C 3.663791 3.539822 4.137770 0.000000 5 C 3.398561 3.845706 3.536860 1.487034 0.000000 6 C 3.309480 3.939698 3.660102 2.526033 1.473579 7 C 3.521457 3.819761 4.304883 2.874962 2.469849 8 C 3.804957 3.552907 4.827987 2.470182 2.875994 9 C 3.861711 3.409423 4.753505 1.473703 2.526275 10 C 4.396269 4.106994 4.689586 1.343445 2.485451 11 C 4.006276 4.666302 3.650557 2.485905 1.343468 12 H 3.703613 4.617176 3.756200 3.497682 2.186825 13 H 4.047228 4.422973 4.858496 3.962354 3.471290 14 H 4.459921 4.031738 5.627348 3.471044 3.963162 15 H 4.548191 3.791680 5.509343 2.187998 3.498666 16 H 4.771832 4.680257 4.750082 2.141118 2.770514 17 H 4.578313 5.088643 4.120198 2.770757 2.141016 18 H 5.003333 4.424387 5.446373 2.136768 3.485798 19 H 4.361705 5.268190 3.779154 3.486855 2.137901 6 7 8 9 10 6 C 0.000000 7 C 1.347185 0.000000 8 C 2.438436 1.457995 0.000000 9 C 2.831683 2.437231 1.346869 0.000000 10 C 3.779231 4.217328 3.675228 2.441988 0.000000 11 C 2.441603 3.675022 4.218560 3.779892 2.941980 12 H 1.090461 2.131275 3.442779 3.922046 4.656207 13 H 2.134418 1.088863 2.183403 3.392602 5.303858 14 H 3.394177 2.184491 1.088601 2.133529 4.572755 15 H 3.922341 3.441423 2.130064 1.090744 2.638159 16 H 4.218577 4.918029 4.600798 3.452585 1.080278 17 H 3.452349 4.600575 4.919169 4.219192 2.700183 18 H 4.662010 4.876190 4.043577 2.701869 1.080204 19 H 2.703115 4.045308 4.879004 4.663751 4.021896 11 12 13 14 15 11 C 0.000000 12 H 2.636096 0.000000 13 H 4.573236 2.495338 0.000000 14 H 5.304876 4.307215 2.458368 0.000000 15 H 4.657900 5.012638 4.305000 2.492590 0.000000 16 H 2.700491 4.921376 6.001418 5.560257 3.718416 17 H 1.080572 3.716638 5.560739 6.002180 4.923204 18 H 4.022043 5.611274 5.934741 4.763635 2.437408 19 H 1.080356 2.436875 4.766299 5.937637 5.613816 16 17 18 19 16 H 0.000000 17 H 2.083236 0.000000 18 H 1.800927 3.723066 0.000000 19 H 3.722586 1.800650 5.102006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000671 0.7961464 0.7272085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9005717162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.123701321257E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=7.26D-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 16 0.000746609 0.000120872 -0.000651828 2 8 0.000497295 0.000142681 -0.000451909 3 8 0.000226098 0.000019862 -0.000103412 4 6 -0.000115970 -0.000028863 0.000099484 5 6 -0.000172903 -0.000030092 0.000141045 6 6 -0.000297141 -0.000039836 0.000230825 7 6 -0.000291821 -0.000049130 0.000236013 8 6 -0.000182951 -0.000028080 0.000158940 9 6 -0.000096271 -0.000029867 0.000097330 10 6 -0.000088926 -0.000031413 0.000076946 11 6 -0.000116582 -0.000023267 0.000078880 12 1 -0.000033952 -0.000005334 0.000022278 13 1 -0.000033402 -0.000003493 0.000022473 14 1 -0.000014650 -0.000002062 0.000013398 15 1 -0.000000386 -0.000000548 0.000005791 16 1 -0.000009165 -0.000003003 0.000007097 17 1 0.000002018 -0.000004336 0.000003549 18 1 -0.000003634 -0.000002033 0.000004930 19 1 -0.000014265 -0.000002058 0.000008170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746609 RMS 0.000187826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005550735 at pt 34 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 11.59304 # 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 16 0 1.908036 0.224837 -0.749396 2 8 0 1.446113 -0.689058 -1.713491 3 8 0 2.043237 1.617622 -0.604424 4 6 0 -1.716707 -0.088108 -0.184205 5 6 0 -1.061565 0.723905 0.875358 6 6 0 -0.199181 0.009193 1.832890 7 6 0 -0.030453 -1.326584 1.787662 8 6 0 -0.699432 -2.127178 0.769190 9 6 0 -1.491057 -1.544041 -0.151300 10 6 0 -2.477584 0.454332 -1.149446 11 6 0 -1.230187 2.052445 0.982380 12 1 0 0.288475 0.620829 2.592604 13 1 0 0.599068 -1.853409 2.503029 14 1 0 -0.530218 -3.202425 0.785957 15 1 0 -1.992596 -2.128876 -0.923408 16 1 0 -2.674607 1.513085 -1.234432 17 1 0 -1.850314 2.633940 0.315342 18 1 0 -2.952596 -0.125968 -1.926905 19 1 0 -0.751746 2.653607 1.741882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406433 0.000000 3 O 1.406822 2.628185 0.000000 4 C 3.681866 3.564167 4.150094 0.000000 5 C 3.421611 3.871311 3.553629 1.487028 0.000000 6 C 3.339920 3.971318 3.681845 2.526069 1.473562 7 C 3.549832 3.852890 4.323265 2.874984 2.469816 8 C 3.825829 3.582633 4.840721 2.470145 2.875949 9 C 3.878206 3.434881 4.763683 1.473683 2.526276 10 C 4.409803 4.125637 4.699799 1.343452 2.485480 11 C 4.023387 4.684671 3.663649 2.485879 1.343468 12 H 3.734802 4.647406 3.780711 3.497716 2.186816 13 H 4.075631 4.455585 4.877494 3.962364 3.471248 14 H 4.477557 4.058342 5.638146 3.471015 3.963129 15 H 4.559076 3.810778 5.515972 2.187983 3.498677 16 H 4.784920 4.696729 4.760871 2.141114 2.770546 17 H 4.589405 5.101462 4.127786 2.770730 2.141023 18 H 5.013515 4.439736 5.454119 2.136786 3.485823 19 H 4.379478 5.286170 3.793461 3.486828 2.137897 6 7 8 9 10 6 C 0.000000 7 C 1.347150 0.000000 8 C 2.438399 1.458002 0.000000 9 C 2.831693 2.437257 1.346855 0.000000 10 C 3.779364 4.217429 3.675211 2.441930 0.000000 11 C 2.441561 3.675008 4.218578 3.779947 2.941878 12 H 1.090446 2.131212 3.442724 3.922041 4.656365 13 H 2.134379 1.088849 2.183404 3.392609 5.303963 14 H 3.394134 2.184481 1.088610 2.133518 4.572733 15 H 3.922353 3.441450 2.130061 1.090745 2.638043 16 H 4.218754 4.918162 4.600797 3.452533 1.080277 17 H 3.452316 4.600583 4.919223 4.219283 2.699956 18 H 4.662147 4.876311 4.043577 2.701815 1.080198 19 H 2.703061 4.045279 4.879014 4.663793 4.021828 11 12 13 14 15 11 C 0.000000 12 H 2.636035 0.000000 13 H 4.573210 2.495265 0.000000 14 H 5.304923 4.307146 2.458346 0.000000 15 H 4.657977 5.012635 4.305006 2.492586 0.000000 16 H 2.700280 4.921603 6.001570 5.560253 3.718301 17 H 1.080570 3.716578 5.560733 6.002274 4.923329 18 H 4.021954 5.611435 5.934870 4.763626 2.437263 19 H 1.080345 2.436795 4.766261 5.937675 5.613878 16 17 18 19 16 H 0.000000 17 H 2.082684 0.000000 18 H 1.800914 3.722874 0.000000 19 H 3.722449 1.800626 5.101938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983828 0.7883897 0.7214549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4692706193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.124672059180E-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=2.23D-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=9.88D-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 16 0.000679965 0.000104687 -0.000609103 2 8 0.000460526 0.000134568 -0.000425236 3 8 0.000215901 0.000014010 -0.000103096 4 6 -0.000103140 -0.000025873 0.000092566 5 6 -0.000161808 -0.000026938 0.000135441 6 6 -0.000287501 -0.000036053 0.000223558 7 6 -0.000278523 -0.000045995 0.000225640 8 6 -0.000161393 -0.000022087 0.000145162 9 6 -0.000073980 -0.000025891 0.000084333 10 6 -0.000083355 -0.000028742 0.000074149 11 6 -0.000107334 -0.000020815 0.000073875 12 1 -0.000034184 -0.000005571 0.000021073 13 1 -0.000032914 -0.000003040 0.000021021 14 1 -0.000012225 -0.000001421 0.000012007 15 1 0.000002602 0.000000501 0.000005172 16 1 -0.000009316 -0.000003085 0.000007291 17 1 0.000003406 -0.000004696 0.000003787 18 1 -0.000002945 -0.000001646 0.000004770 19 1 -0.000013783 -0.000001912 0.000007590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679965 RMS 0.000174616 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006746427 at pt 51 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 11.89813 # 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 16 0 1.919044 0.226304 -0.759337 2 8 0 1.461067 -0.684905 -1.727726 3 8 0 2.050490 1.618660 -0.607790 4 6 0 -1.721129 -0.089218 -0.180235 5 6 0 -1.068761 0.722647 0.881146 6 6 0 -0.211848 0.007351 1.843119 7 6 0 -0.042602 -1.328327 1.797857 8 6 0 -0.706222 -2.128364 0.775439 9 6 0 -1.494174 -1.544945 -0.148001 10 6 0 -2.481241 0.453084 -1.146164 11 6 0 -1.234795 2.051713 0.985685 12 1 0 0.271998 0.618572 2.605579 13 1 0 0.583291 -1.855508 2.516120 14 1 0 -0.536371 -3.203522 0.791996 15 1 0 -1.991971 -2.129428 -0.922796 16 1 0 -2.679641 1.511640 -1.230406 17 1 0 -1.850520 2.633783 0.315082 18 1 0 -2.954335 -0.127119 -1.924856 19 1 0 -0.758462 2.652753 1.746592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406351 0.000000 3 O 1.406733 2.628324 0.000000 4 C 3.699429 3.588307 4.162303 0.000000 5 C 3.444491 3.897107 3.570644 1.487023 0.000000 6 C 3.370670 4.003598 3.704247 2.526107 1.473547 7 C 3.578292 3.886483 4.341993 2.875012 2.469789 8 C 3.846039 3.612001 4.853140 2.470114 2.875912 9 C 3.893727 3.459574 4.773306 1.473665 2.526280 10 C 4.423073 4.144276 4.710096 1.343459 2.485508 11 C 4.040287 4.703122 3.676928 2.485855 1.343470 12 H 3.766867 4.678725 3.806435 3.497754 2.186810 13 H 4.104485 4.488990 4.897073 3.962381 3.471210 14 H 4.494375 4.084384 5.648424 3.470990 3.963104 15 H 4.568614 3.828581 5.521674 2.187969 3.498693 16 H 4.798114 4.713555 4.772132 2.141110 2.770577 17 H 4.599994 5.114036 4.135221 2.770706 2.141031 18 H 5.023262 4.454858 5.461747 2.136805 3.485848 19 H 4.397315 5.304447 3.808238 3.486803 2.137894 6 7 8 9 10 6 C 0.000000 7 C 1.347119 0.000000 8 C 2.438365 1.458008 0.000000 9 C 2.831703 2.437283 1.346843 0.000000 10 C 3.779502 4.217540 3.675204 2.441875 0.000000 11 C 2.441522 3.674999 4.218605 3.780009 2.941772 12 H 1.090433 2.131151 3.442671 3.922036 4.656531 13 H 2.134343 1.088836 2.183406 3.392617 5.304081 14 H 3.394095 2.184473 1.088618 2.133508 4.572719 15 H 3.922365 3.441475 2.130060 1.090747 2.637925 16 H 4.218939 4.918309 4.600807 3.452484 1.080278 17 H 3.452287 4.600598 4.919287 4.219383 2.699721 18 H 4.662290 4.876441 4.043586 2.701762 1.080192 19 H 2.703009 4.045254 4.879031 4.663842 4.021759 11 12 13 14 15 11 C 0.000000 12 H 2.635976 0.000000 13 H 4.573187 2.495191 0.000000 14 H 5.304979 4.307081 2.458330 0.000000 15 H 4.658063 5.012633 4.305014 2.492581 0.000000 16 H 2.700059 4.921841 6.001739 5.560258 3.718184 17 H 1.080570 3.716521 5.560731 6.002380 4.923467 18 H 4.021862 5.611605 5.935014 4.763622 2.437112 19 H 1.080334 2.436719 4.766224 5.937722 5.613950 16 17 18 19 16 H 0.000000 17 H 2.082109 0.000000 18 H 1.800902 3.722675 0.000000 19 H 3.722309 1.800603 5.101869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967122 0.7807814 0.7157980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0434666374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000539 -0.000103 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) = -0.125579117955E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=8.95D-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 16 0.000614506 0.000089318 -0.000567781 2 8 0.000428080 0.000127452 -0.000400226 3 8 0.000206586 0.000009245 -0.000102111 4 6 -0.000091368 -0.000023270 0.000086091 5 6 -0.000150931 -0.000024049 0.000129801 6 6 -0.000277326 -0.000032495 0.000215499 7 6 -0.000265448 -0.000043236 0.000214821 8 6 -0.000141828 -0.000016501 0.000132746 9 6 -0.000054335 -0.000022380 0.000073091 10 6 -0.000077941 -0.000026310 0.000071270 11 6 -0.000098311 -0.000018672 0.000068909 12 1 -0.000034303 -0.000005873 0.000019604 13 1 -0.000032408 -0.000002609 0.000019430 14 1 -0.000010052 -0.000000758 0.000010819 15 1 0.000005283 0.000001591 0.000004907 16 1 -0.000009341 -0.000003278 0.000007400 17 1 0.000004734 -0.000005111 0.000004117 18 1 -0.000002320 -0.000001269 0.000004647 19 1 -0.000013275 -0.000001792 0.000006965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614506 RMS 0.000162082 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008280841 at pt 34 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 12.20322 # 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 16 0 1.929670 0.227664 -0.769217 2 8 0 1.475949 -0.680741 -1.742134 3 8 0 2.057923 1.619536 -0.611354 4 6 0 -1.725335 -0.090270 -0.176304 5 6 0 -1.075972 0.721435 0.887034 6 6 0 -0.224884 0.005525 1.853689 7 6 0 -0.054943 -1.330031 1.808299 8 6 0 -0.712596 -2.129445 0.781540 9 6 0 -1.496649 -1.545731 -0.145012 10 6 0 -2.484891 0.451850 -1.142781 11 6 0 -1.239293 2.051039 0.988996 12 1 0 0.254718 0.616282 2.619180 13 1 0 0.567041 -1.857590 2.529655 14 1 0 -0.541833 -3.204473 0.797707 15 1 0 -1.990222 -2.129808 -0.922814 16 1 0 -2.685033 1.510156 -1.226044 17 1 0 -1.850319 2.633709 0.314628 18 1 0 -2.955898 -0.128245 -1.922811 19 1 0 -0.765246 2.651947 1.751419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406282 0.000000 3 O 1.406654 2.628427 0.000000 4 C 3.716408 3.612298 4.174415 0.000000 5 C 3.467111 3.923127 3.587903 1.487019 0.000000 6 C 3.401630 4.036550 3.727288 2.526144 1.473533 7 C 3.606757 3.920559 4.361063 2.875042 2.469766 8 C 3.865538 3.641072 4.865264 2.470089 2.875881 9 C 3.908225 3.483583 4.782402 1.473649 2.526288 10 C 4.436007 4.162961 4.720494 1.343465 2.485534 11 C 4.056888 4.721677 3.690386 2.485833 1.343471 12 H 3.799700 4.711129 3.833330 3.497793 2.186806 13 H 4.133715 4.523192 4.917222 3.962401 3.471177 14 H 4.510338 4.109923 5.658202 3.470971 3.963085 15 H 4.576770 3.845183 5.526488 2.187957 3.498713 16 H 4.811337 4.730767 4.783873 2.141107 2.770606 17 H 4.609999 5.126394 4.142505 2.770686 2.141041 18 H 5.032517 4.469807 5.469283 2.136823 3.485873 19 H 4.415124 5.323033 3.823461 3.486781 2.137893 6 7 8 9 10 6 C 0.000000 7 C 1.347089 0.000000 8 C 2.438332 1.458014 0.000000 9 C 2.831711 2.437307 1.346833 0.000000 10 C 3.779639 4.217656 3.675204 2.441823 0.000000 11 C 2.441485 3.674993 4.218636 3.780074 2.941666 12 H 1.090421 2.131092 3.442620 3.922032 4.656699 13 H 2.134309 1.088824 2.183411 3.392626 5.304205 14 H 3.394060 2.184466 1.088626 2.133499 4.572709 15 H 3.922376 3.441500 2.130059 1.090751 2.637810 16 H 4.219124 4.918463 4.600826 3.452439 1.080278 17 H 3.452261 4.600616 4.919356 4.219487 2.699488 18 H 4.662433 4.876578 4.043602 2.701712 1.080187 19 H 2.702961 4.045234 4.879052 4.663893 4.021691 11 12 13 14 15 11 C 0.000000 12 H 2.635924 0.000000 13 H 4.573167 2.495116 0.000000 14 H 5.305040 4.307021 2.458320 0.000000 15 H 4.658153 5.012632 4.305025 2.492575 0.000000 16 H 2.699838 4.922083 6.001915 5.560271 3.718071 17 H 1.080570 3.716470 5.560733 6.002490 4.923610 18 H 4.021770 5.611778 5.935166 4.763624 2.436961 19 H 1.080324 2.436651 4.766190 5.937772 5.614024 16 17 18 19 16 H 0.000000 17 H 2.081536 0.000000 18 H 1.800891 3.722476 0.000000 19 H 3.722171 1.800579 5.101802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950637 0.7733259 0.7102408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6233195170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000532 -0.000098 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) = -0.126426133084E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=7.89D-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=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-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 16 0.000550586 0.000074729 -0.000527969 2 8 0.000399296 0.000121275 -0.000376397 3 8 0.000198025 0.000005445 -0.000100558 4 6 -0.000080587 -0.000021022 0.000080015 5 6 -0.000140273 -0.000021405 0.000124124 6 6 -0.000266694 -0.000029160 0.000206751 7 6 -0.000252560 -0.000040825 0.000203586 8 6 -0.000124086 -0.000011299 0.000121530 9 6 -0.000037117 -0.000019274 0.000063402 10 6 -0.000072679 -0.000024100 0.000068310 11 6 -0.000089527 -0.000016824 0.000063988 12 1 -0.000034311 -0.000006234 0.000017903 13 1 -0.000031878 -0.000002196 0.000017714 14 1 -0.000008108 -0.000000079 0.000009809 15 1 0.000007675 0.000002707 0.000004975 16 1 -0.000009257 -0.000003567 0.000007438 17 1 0.000005998 -0.000005579 0.000004526 18 1 -0.000001758 -0.000000902 0.000004551 19 1 -0.000012745 -0.000001693 0.000006301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550586 RMS 0.000150189 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010184757 at pt 51 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 12.50832 # 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 16 0 1.939851 0.228920 -0.779008 2 8 0 1.490813 -0.676560 -1.756732 3 8 0 2.065559 1.620255 -0.615113 4 6 0 -1.729322 -0.091267 -0.172413 5 6 0 -1.083182 0.720268 0.893012 6 6 0 -0.238269 0.003713 1.864575 7 6 0 -0.067464 -1.331699 1.818969 8 6 0 -0.718561 -2.130424 0.787499 9 6 0 -1.498496 -1.546401 -0.142313 10 6 0 -2.488527 0.450624 -1.139303 11 6 0 -1.243658 2.050422 0.992303 12 1 0 0.236665 0.613958 2.633362 13 1 0 0.550341 -1.859660 2.543599 14 1 0 -0.546620 -3.205282 0.803112 15 1 0 -1.987383 -2.130018 -0.923420 16 1 0 -2.690765 1.508627 -1.221364 17 1 0 -1.849695 2.633716 0.313982 18 1 0 -2.957291 -0.129351 -1.920765 19 1 0 -0.772064 2.651187 1.756344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406226 0.000000 3 O 1.406584 2.628495 0.000000 4 C 3.732735 3.636194 4.186455 0.000000 5 C 3.489384 3.949395 3.605410 1.487016 0.000000 6 C 3.432704 4.070179 3.750957 2.526179 1.473521 7 C 3.635152 3.955133 4.380476 2.875073 2.469747 8 C 3.884277 3.669901 4.877113 2.470067 2.875853 9 C 3.921655 3.506985 4.791006 1.473636 2.526297 10 C 4.448538 4.181735 4.731015 1.343471 2.485560 11 C 4.073101 4.740355 3.704018 2.485813 1.343473 12 H 3.833193 4.744603 3.861356 3.497832 2.186806 13 H 4.163246 4.558186 4.937929 3.962423 3.471147 14 H 4.525415 4.135018 5.667507 3.470954 3.963070 15 H 4.583515 3.860674 5.530455 2.187947 3.498733 16 H 4.824514 4.748395 4.796104 2.141105 2.770635 17 H 4.619343 5.138558 4.149642 2.770669 2.141051 18 H 5.041227 4.484638 5.476757 2.136842 3.485897 19 H 4.432818 5.341930 3.839105 3.486761 2.137893 6 7 8 9 10 6 C 0.000000 7 C 1.347063 0.000000 8 C 2.438301 1.458019 0.000000 9 C 2.831718 2.437330 1.346823 0.000000 10 C 3.779772 4.217771 3.675209 2.441774 0.000000 11 C 2.441451 3.674990 4.218667 3.780137 2.941564 12 H 1.090411 2.131035 3.442572 3.922029 4.656861 13 H 2.134276 1.088813 2.183418 3.392638 5.304328 14 H 3.394029 2.184461 1.088635 2.133490 4.572705 15 H 3.922387 3.441526 2.130059 1.090755 2.637701 16 H 4.219304 4.918616 4.600849 3.452398 1.080280 17 H 3.452238 4.600636 4.919423 4.219589 2.699266 18 H 4.662573 4.876715 4.043625 2.701667 1.080183 19 H 2.702919 4.045215 4.879071 4.663942 4.021628 11 12 13 14 15 11 C 0.000000 12 H 2.635880 0.000000 13 H 4.573149 2.495042 0.000000 14 H 5.305099 4.306965 2.458316 0.000000 15 H 4.658240 5.012634 4.305038 2.492569 0.000000 16 H 2.699627 4.922316 6.002089 5.560288 3.717964 17 H 1.080570 3.716429 5.560737 6.002595 4.923747 18 H 4.021681 5.611946 5.935318 4.763632 2.436819 19 H 1.080314 2.436596 4.766158 5.937820 5.614095 16 17 18 19 16 H 0.000000 17 H 2.080989 0.000000 18 H 1.800880 3.722285 0.000000 19 H 3.722043 1.800556 5.101739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934464 0.7660270 0.7047859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2089952436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000523 -0.000093 0.000477 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) = -0.127216379995E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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 16 0.000488669 0.000060911 -0.000489878 2 8 0.000373578 0.000115998 -0.000353342 3 8 0.000190080 0.000002472 -0.000098531 4 6 -0.000070726 -0.000019092 0.000074291 5 6 -0.000129878 -0.000018979 0.000118453 6 6 -0.000255702 -0.000026035 0.000197425 7 6 -0.000239874 -0.000038735 0.000192016 8 6 -0.000108006 -0.000006458 0.000111385 9 6 -0.000022118 -0.000016535 0.000055092 10 6 -0.000067581 -0.000022093 0.000065295 11 6 -0.000080995 -0.000015264 0.000059122 12 1 -0.000034220 -0.000006644 0.000016001 13 1 -0.000031321 -0.000001805 0.000015895 14 1 -0.000006378 0.000000612 0.000008959 15 1 0.000009793 0.000003841 0.000005317 16 1 -0.000009076 -0.000003940 0.000007410 17 1 0.000007199 -0.000006092 0.000005008 18 1 -0.000001253 -0.000000550 0.000004477 19 1 -0.000012191 -0.000001612 0.000005605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489878 RMS 0.000138934 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.012496587 at pt 51 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 12.81341 # 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 16 0 1.949528 0.230073 -0.788687 2 8 0 1.505703 -0.672356 -1.771534 3 8 0 2.073420 1.620821 -0.619060 4 6 0 -1.733090 -0.092212 -0.168562 5 6 0 -1.090376 0.719144 0.899067 6 6 0 -0.251981 0.001913 1.875748 7 6 0 -0.080150 -1.333333 1.829845 8 6 0 -0.724121 -2.131304 0.793322 9 6 0 -1.499729 -1.546958 -0.139889 10 6 0 -2.492141 0.449403 -1.135735 11 6 0 -1.247868 2.049859 0.995596 12 1 0 0.217872 0.611598 2.648082 13 1 0 0.533212 -1.861720 2.557916 14 1 0 -0.550744 -3.205950 0.808227 15 1 0 -1.983486 -2.130060 -0.924572 16 1 0 -2.696815 1.507047 -1.216384 17 1 0 -1.848627 2.633799 0.313146 18 1 0 -2.958516 -0.130444 -1.918716 19 1 0 -0.778882 2.650473 1.761347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406182 0.000000 3 O 1.406522 2.628528 0.000000 4 C 3.748346 3.660036 4.198446 0.000000 5 C 3.511228 3.975929 3.623167 1.487014 0.000000 6 C 3.463800 4.104480 3.775238 2.526212 1.473510 7 C 3.663405 3.990206 4.400230 2.875104 2.469730 8 C 3.902211 3.698531 4.888712 2.470048 2.875826 9 C 3.933975 3.529847 4.799149 1.473623 2.526305 10 C 4.460603 4.200636 4.741679 1.343476 2.485583 11 C 4.088842 4.759162 3.717814 2.485794 1.343475 12 H 3.867243 4.779126 3.890476 3.497868 2.186808 13 H 4.193006 4.593959 4.959185 3.962445 3.471121 14 H 4.539575 4.159716 5.676363 3.470939 3.963056 15 H 4.588823 3.875137 5.533619 2.187939 3.498753 16 H 4.837571 4.766461 4.808834 2.141104 2.770663 17 H 4.627950 5.150542 4.156632 2.770655 2.141064 18 H 5.049340 4.499398 5.484196 2.136860 3.485921 19 H 4.450307 5.361135 3.855146 3.486743 2.137893 6 7 8 9 10 6 C 0.000000 7 C 1.347039 0.000000 8 C 2.438273 1.458024 0.000000 9 C 2.831725 2.437353 1.346815 0.000000 10 C 3.779893 4.217880 3.675215 2.441730 0.000000 11 C 2.441423 3.674987 4.218691 3.780193 2.941470 12 H 1.090402 2.130982 3.442527 3.922027 4.657010 13 H 2.134247 1.088804 2.183427 3.392651 5.304442 14 H 3.394000 2.184457 1.088644 2.133483 4.572703 15 H 3.922399 3.441551 2.130062 1.090760 2.637603 16 H 4.219470 4.918761 4.600874 3.452362 1.080281 17 H 3.452221 4.600655 4.919481 4.219680 2.699065 18 H 4.662704 4.876847 4.043651 2.701628 1.080179 19 H 2.702884 4.045198 4.879084 4.663984 4.021573 11 12 13 14 15 11 C 0.000000 12 H 2.635849 0.000000 13 H 4.573133 2.494969 0.000000 14 H 5.305150 4.306913 2.458318 0.000000 15 H 4.658316 5.012636 4.305055 2.492565 0.000000 16 H 2.699434 4.922532 6.002251 5.560307 3.717868 17 H 1.080571 3.716402 5.560741 6.002689 4.923870 18 H 4.021598 5.612103 5.935462 4.763645 2.436692 19 H 1.080305 2.436561 4.766131 5.937859 5.614154 16 17 18 19 16 H 0.000000 17 H 2.080494 0.000000 18 H 1.800871 3.722110 0.000000 19 H 3.721931 1.800532 5.101682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918699 0.7588881 0.6994355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8006887568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000514 -0.000089 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) = -0.127952921969E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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=4.84D-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=8.59D-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 16 0.000429240 0.000047916 -0.000453771 2 8 0.000350413 0.000111558 -0.000330746 3 8 0.000182629 0.000000161 -0.000096109 4 6 -0.000061737 -0.000017451 0.000068898 5 6 -0.000119770 -0.000016745 0.000112819 6 6 -0.000244487 -0.000023122 0.000187668 7 6 -0.000227426 -0.000036944 0.000180202 8 6 -0.000093466 -0.000001962 0.000102216 9 6 -0.000009130 -0.000014123 0.000047998 10 6 -0.000062653 -0.000020273 0.000062239 11 6 -0.000072746 -0.000013977 0.000054327 12 1 -0.000034043 -0.000007102 0.000013930 13 1 -0.000030743 -0.000001434 0.000013995 14 1 -0.000004843 0.000001309 0.000008249 15 1 0.000011656 0.000004981 0.000005894 16 1 -0.000008810 -0.000004383 0.000007326 17 1 0.000008340 -0.000006651 0.000005555 18 1 -0.000000799 -0.000000211 0.000004421 19 1 -0.000011625 -0.000001549 0.000004891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453771 RMS 0.000128330 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015254172 at pt 51 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.11850 # 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 16 0 1.958648 0.231130 -0.798230 2 8 0 1.520656 -0.668127 -1.786540 3 8 0 2.081528 1.621243 -0.623194 4 6 0 -1.736637 -0.093107 -0.164751 5 6 0 -1.097542 0.718060 0.905190 6 6 0 -0.266003 0.000121 1.887183 7 6 0 -0.092987 -1.334936 1.840905 8 6 0 -0.729280 -2.132086 0.799014 9 6 0 -1.500363 -1.547403 -0.137720 10 6 0 -2.495729 0.448180 -1.132081 11 6 0 -1.251899 2.049348 0.998863 12 1 0 0.198366 0.609199 2.663294 13 1 0 0.515673 -1.863777 2.572571 14 1 0 -0.554217 -3.206479 0.813070 15 1 0 -1.978563 -2.129936 -0.926231 16 1 0 -2.703164 1.505410 -1.211121 17 1 0 -1.847096 2.633953 0.312121 18 1 0 -2.959576 -0.131529 -1.916661 19 1 0 -0.785667 2.649802 1.766408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406149 0.000000 3 O 1.406468 2.628529 0.000000 4 C 3.763184 3.683858 4.210410 0.000000 5 C 3.532568 4.002734 3.641178 1.487013 0.000000 6 C 3.494837 4.139438 3.800123 2.526240 1.473501 7 C 3.691450 4.025771 4.420327 2.875131 2.469714 8 C 3.919303 3.726994 4.900081 2.470029 2.875799 9 C 3.945150 3.552223 4.806864 1.473612 2.526311 10 C 4.472140 4.219693 4.752507 1.343481 2.485605 11 C 4.104032 4.778096 3.731766 2.485776 1.343477 12 H 3.901753 4.814668 3.920654 3.497900 2.186815 13 H 4.222927 4.630489 4.980982 3.962462 3.471096 14 H 4.552794 4.184054 5.684796 3.470926 3.963041 15 H 4.592673 3.888644 5.536019 2.187933 3.498768 16 H 4.850440 4.784979 4.822069 2.141104 2.770689 17 H 4.635745 5.162351 4.163470 2.770644 2.141077 18 H 5.056811 4.514127 5.491629 2.136877 3.485945 19 H 4.467506 5.380633 3.871554 3.486727 2.137893 6 7 8 9 10 6 C 0.000000 7 C 1.347017 0.000000 8 C 2.438246 1.458030 0.000000 9 C 2.831732 2.437377 1.346808 0.000000 10 C 3.779999 4.217975 3.675220 2.441692 0.000000 11 C 2.441400 3.674982 4.218704 3.780235 2.941390 12 H 1.090395 2.130932 3.442485 3.922026 4.657139 13 H 2.134219 1.088796 2.183439 3.392665 5.304540 14 H 3.393975 2.184456 1.088653 2.133477 4.572703 15 H 3.922410 3.441578 2.130066 1.090765 2.637521 16 H 4.219614 4.918888 4.600895 3.452331 1.080283 17 H 3.452209 4.600670 4.919523 4.219754 2.698897 18 H 4.662820 4.876968 4.043678 2.701598 1.080177 19 H 2.702858 4.045181 4.879085 4.664014 4.021528 11 12 13 14 15 11 C 0.000000 12 H 2.635836 0.000000 13 H 4.573120 2.494899 0.000000 14 H 5.305186 4.306867 2.458324 0.000000 15 H 4.658374 5.012640 4.305075 2.492564 0.000000 16 H 2.699272 4.922719 6.002389 5.560325 3.717788 17 H 1.080573 3.716391 5.560746 6.002760 4.923966 18 H 4.021526 5.612242 5.935591 4.763664 2.436589 19 H 1.080297 2.436552 4.766107 5.937882 5.614196 16 17 18 19 16 H 0.000000 17 H 2.080079 0.000000 18 H 1.800862 3.721958 0.000000 19 H 3.721842 1.800509 5.101634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903437 0.7519127 0.6941920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3986340102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000504 -0.000085 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) = -0.128638712668E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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 16 0.000372814 0.000035841 -0.000419943 2 8 0.000329347 0.000107889 -0.000308352 3 8 0.000175545 -0.000001673 -0.000093366 4 6 -0.000053561 -0.000016070 0.000063814 5 6 -0.000110009 -0.000014690 0.000107282 6 6 -0.000233184 -0.000020413 0.000177621 7 6 -0.000215291 -0.000035429 0.000168269 8 6 -0.000080352 0.000002207 0.000093931 9 6 0.000002043 -0.000012004 0.000041968 10 6 -0.000057909 -0.000018622 0.000059169 11 6 -0.000064809 -0.000012957 0.000049629 12 1 -0.000033795 -0.000007599 0.000011720 13 1 -0.000030151 -0.000001087 0.000012035 14 1 -0.000003482 0.000002010 0.000007661 15 1 0.000013282 0.000006121 0.000006664 16 1 -0.000008471 -0.000004888 0.000007197 17 1 0.000009427 -0.000007253 0.000006160 18 1 -0.000000395 0.000000115 0.000004377 19 1 -0.000011050 -0.000001498 0.000004165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419943 RMS 0.000118402 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018502295 at pt 51 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.42359 # 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 16 0 1.967164 0.232096 -0.807623 2 8 0 1.535697 -0.663870 -1.801743 3 8 0 2.089900 1.621527 -0.627507 4 6 0 -1.739962 -0.093956 -0.160980 5 6 0 -1.104664 0.717014 0.911367 6 6 0 -0.280318 -0.001666 1.898855 7 6 0 -0.105964 -1.336514 1.852128 8 6 0 -0.734044 -2.132772 0.804578 9 6 0 -1.500408 -1.547739 -0.135793 10 6 0 -2.499283 0.446952 -1.128348 11 6 0 -1.255726 2.048886 1.002095 12 1 0 0.178174 0.606756 2.678956 13 1 0 0.497744 -1.865837 2.587529 14 1 0 -0.557052 -3.206871 0.817655 15 1 0 -1.972644 -2.129644 -0.928359 16 1 0 -2.709792 1.503709 -1.205594 17 1 0 -1.845079 2.634174 0.310906 18 1 0 -2.960474 -0.132611 -1.914598 19 1 0 -0.792382 2.649171 1.771507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406127 0.000000 3 O 1.406423 2.628499 0.000000 4 C 3.777200 3.707675 4.222366 0.000000 5 C 3.553336 4.029803 3.659442 1.487012 0.000000 6 C 3.525740 4.175027 3.825597 2.526262 1.473492 7 C 3.719230 4.061807 4.440767 2.875153 2.469698 8 C 3.935520 3.755305 4.911242 2.470009 2.875768 9 C 3.955152 3.574151 4.814182 1.473603 2.526314 10 C 4.483099 4.238921 4.763514 1.343484 2.485625 11 C 4.118595 4.797144 3.745858 2.485759 1.343478 12 H 3.936634 4.851188 3.951855 3.497925 2.186824 13 H 4.252948 4.667738 5.003311 3.962473 3.471073 14 H 4.565051 4.208052 5.692827 3.470914 3.963021 15 H 4.595050 3.901250 5.537695 2.187930 3.498777 16 H 4.863055 4.803954 4.835816 2.141103 2.770713 17 H 4.642659 5.173976 4.170148 2.770635 2.141091 18 H 5.063598 4.528855 5.499080 2.136894 3.485968 19 H 4.484335 5.400399 3.888300 3.486712 2.137894 6 7 8 9 10 6 C 0.000000 7 C 1.346997 0.000000 8 C 2.438221 1.458037 0.000000 9 C 2.831740 2.437400 1.346802 0.000000 10 C 3.780082 4.218052 3.675221 2.441661 0.000000 11 C 2.441385 3.674974 4.218699 3.780260 2.941328 12 H 1.090389 2.130886 3.442448 3.922027 4.657239 13 H 2.134194 1.088789 2.183453 3.392680 5.304612 14 H 3.393953 2.184457 1.088662 2.133472 4.572703 15 H 3.922422 3.441607 2.130073 1.090771 2.637459 16 H 4.219728 4.918989 4.600910 3.452307 1.080286 17 H 3.452204 4.600679 4.919541 4.219803 2.698773 18 H 4.662918 4.877072 4.043705 2.701579 1.080176 19 H 2.702844 4.045164 4.879071 4.664027 4.021497 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 5.305199 4.306825 2.458337 0.000000 15 H 4.658404 5.012646 4.305099 2.492566 0.000000 16 H 2.699151 4.922866 6.002492 5.560341 3.717728 17 H 1.080575 3.716401 5.560749 6.002801 4.924024 18 H 4.021466 5.612353 5.935696 4.763687 2.436517 19 H 1.080289 2.436576 4.766090 5.937882 5.614211 16 17 18 19 16 H 0.000000 17 H 2.079773 0.000000 18 H 1.800853 3.721838 0.000000 19 H 3.721784 1.800486 5.101598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888778 0.7451039 0.6890573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0031129441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.129276653314E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.98D-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=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 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 16 0.000319887 0.000024819 -0.000388633 2 8 0.000309973 0.000104895 -0.000286010 3 8 0.000168718 -0.000003220 -0.000090370 4 6 -0.000046146 -0.000014923 0.000059019 5 6 -0.000100626 -0.000012791 0.000101886 6 6 -0.000221931 -0.000017903 0.000167422 7 6 -0.000203549 -0.000034182 0.000156329 8 6 -0.000068560 0.000006070 0.000086468 9 6 0.000011583 -0.000010142 0.000036859 10 6 -0.000053366 -0.000017124 0.000056118 11 6 -0.000057220 -0.000012196 0.000045058 12 1 -0.000033496 -0.000008134 0.000009398 13 1 -0.000029555 -0.000000763 0.000010036 14 1 -0.000002285 0.000002712 0.000007186 15 1 0.000014696 0.000007255 0.000007597 16 1 -0.000008074 -0.000005441 0.000007030 17 1 0.000010460 -0.000007897 0.000006823 18 1 -0.000000036 0.000000425 0.000004344 19 1 -0.000010474 -0.000001461 0.000003438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388633 RMS 0.000109172 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022285686 at pt 101 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.72868 # 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 16 0 1.975040 0.232980 -0.816853 2 8 0 1.550840 -0.659587 -1.817122 3 8 0 2.098551 1.621682 -0.631995 4 6 0 -1.743064 -0.094761 -0.157253 5 6 0 -1.111729 0.716003 0.917587 6 6 0 -0.294909 -0.003453 1.910738 7 6 0 -0.119070 -1.338070 1.863492 8 6 0 -0.738417 -2.133366 0.810018 9 6 0 -1.499878 -1.547966 -0.134093 10 6 0 -2.502796 0.445714 -1.124543 11 6 0 -1.259323 2.048467 1.005279 12 1 0 0.157318 0.604263 2.695027 13 1 0 0.479440 -1.867907 2.602753 14 1 0 -0.559260 -3.207129 0.821996 15 1 0 -1.965757 -2.129184 -0.930923 16 1 0 -2.716680 1.501938 -1.199820 17 1 0 -1.842549 2.634457 0.309500 18 1 0 -2.961213 -0.133695 -1.912527 19 1 0 -0.798994 2.648577 1.776626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406115 0.000000 3 O 1.406385 2.628440 0.000000 4 C 3.790354 3.731488 4.234331 0.000000 5 C 3.573477 4.057112 3.677955 1.487012 0.000000 6 C 3.556448 4.211204 3.851650 2.526277 1.473486 7 C 3.746699 4.098276 4.461550 2.875167 2.469681 8 C 3.950842 3.783462 4.922212 2.469987 2.875732 9 C 3.963961 3.595649 4.821127 1.473595 2.526311 10 C 4.493434 4.258324 4.774714 1.343486 2.485643 11 C 4.132465 4.816277 3.760070 2.485742 1.343478 12 H 3.971809 4.888631 3.984043 3.497941 2.186838 13 H 4.283020 4.705660 5.026166 3.962475 3.471051 14 H 4.576336 4.231718 5.700479 3.470901 3.962994 15 H 4.595945 3.912994 5.538677 2.187929 3.498777 16 H 4.875362 4.823379 4.850074 2.141103 2.770736 17 H 4.648629 5.185397 4.176649 2.770629 2.141106 18 H 5.069669 4.543598 5.506570 2.136911 3.485989 19 H 4.500723 5.420396 3.905347 3.486698 2.137894 6 7 8 9 10 6 C 0.000000 7 C 1.346979 0.000000 8 C 2.438198 1.458045 0.000000 9 C 2.831749 2.437424 1.346797 0.000000 10 C 3.780138 4.218102 3.675216 2.441638 0.000000 11 C 2.441378 3.674961 4.218672 3.780260 2.941290 12 H 1.090385 2.130844 3.442414 3.922029 4.657302 13 H 2.134172 1.088783 2.183471 3.392697 5.304650 14 H 3.393932 2.184459 1.088672 2.133469 4.572702 15 H 3.922435 3.441638 2.130084 1.090777 2.637422 16 H 4.219804 4.919055 4.600914 3.452289 1.080288 17 H 3.452205 4.600678 4.919528 4.219818 2.698704 18 H 4.662991 4.877152 4.043730 2.701571 1.080175 19 H 2.702841 4.045144 4.879034 4.664018 4.021483 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 5.305183 4.306789 2.458354 0.000000 15 H 4.658400 5.012654 4.305128 2.492574 0.000000 16 H 2.699082 4.922959 6.002550 5.560351 3.717692 17 H 1.080576 3.716436 5.560749 6.002800 4.924033 18 H 4.021424 5.612430 5.935767 4.763715 2.436484 19 H 1.080283 2.436640 4.766079 5.937851 5.614192 16 17 18 19 16 H 0.000000 17 H 2.079604 0.000000 18 H 1.800845 3.721757 0.000000 19 H 3.721765 1.800463 5.101576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874821 0.7384646 0.6840333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6144493826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.129869608823E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-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=9.31D-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 16 0.000270901 0.000015029 -0.000360032 2 8 0.000291934 0.000102451 -0.000263635 3 8 0.000162049 -0.000004676 -0.000087175 4 6 -0.000039453 -0.000013982 0.000054507 5 6 -0.000091666 -0.000011027 0.000096684 6 6 -0.000210860 -0.000015582 0.000157201 7 6 -0.000192269 -0.000033188 0.000144491 8 6 -0.000058003 0.000009647 0.000079762 9 6 0.000019670 -0.000008523 0.000032557 10 6 -0.000049036 -0.000015757 0.000053109 11 6 -0.000050015 -0.000011687 0.000040644 12 1 -0.000033157 -0.000008702 0.000006991 13 1 -0.000028968 -0.000000462 0.000008014 14 1 -0.000001238 0.000003412 0.000006809 15 1 0.000015914 0.000008379 0.000008665 16 1 -0.000007624 -0.000006037 0.000006834 17 1 0.000011442 -0.000008584 0.000007539 18 1 0.000000283 0.000000723 0.000004317 19 1 -0.000009904 -0.000001434 0.000002717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360032 RMS 0.000100657 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026652636 at pt 67 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.03377 # 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 16 0 1.982250 0.233793 -0.825918 2 8 0 1.566085 -0.655282 -1.832644 3 8 0 2.107488 1.621716 -0.636647 4 6 0 -1.745941 -0.095526 -0.153571 5 6 0 -1.118724 0.715023 0.923840 6 6 0 -0.309765 -0.005248 1.922809 7 6 0 -0.132298 -1.339611 1.874979 8 6 0 -0.742404 -2.133870 0.815334 9 6 0 -1.498785 -1.548087 -0.132609 10 6 0 -2.506263 0.444461 -1.120672 11 6 0 -1.262667 2.048087 1.008407 12 1 0 0.135820 0.601712 2.711469 13 1 0 0.460773 -1.869998 2.618212 14 1 0 -0.560853 -3.207253 0.826105 15 1 0 -1.957928 -2.128554 -0.933892 16 1 0 -2.723809 1.500089 -1.193815 17 1 0 -1.839483 2.634796 0.307903 18 1 0 -2.961793 -0.134785 -1.910448 19 1 0 -0.805467 2.648015 1.781748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406111 0.000000 3 O 1.406356 2.628354 0.000000 4 C 3.802620 3.755281 4.246316 0.000000 5 C 3.592949 4.084623 3.696710 1.487013 0.000000 6 C 3.586917 4.247916 3.878265 2.526283 1.473480 7 C 3.773826 4.135127 4.482674 2.875171 2.469661 8 C 3.965259 3.811448 4.933008 2.469962 2.875688 9 C 3.971572 3.616718 4.827723 1.473588 2.526302 10 C 4.503111 4.277892 4.786116 1.343487 2.485658 11 C 4.145588 4.835455 3.774381 2.485724 1.343477 12 H 4.007215 4.926932 4.017184 3.497945 2.186855 13 H 4.313104 4.744193 5.049539 3.962464 3.471028 14 H 4.586650 4.255040 5.707770 3.470886 3.962957 15 H 4.595362 3.923895 5.538997 2.187931 3.498766 16 H 4.887315 4.843234 4.864839 2.141102 2.770756 17 H 4.653602 5.196581 4.182953 2.770625 2.141121 18 H 5.075000 4.558361 5.514116 2.136926 3.486010 19 H 4.516609 5.440575 3.922657 3.486684 2.137894 6 7 8 9 10 6 C 0.000000 7 C 1.346963 0.000000 8 C 2.438178 1.458055 0.000000 9 C 2.831760 2.437449 1.346792 0.000000 10 C 3.780160 4.218121 3.675201 2.441624 0.000000 11 C 2.441380 3.674940 4.218616 3.780230 2.941279 12 H 1.090381 2.130807 3.442385 3.922034 4.657320 13 H 2.134152 1.088778 2.183491 3.392714 5.304646 14 H 3.393913 2.184464 1.088682 2.133467 4.572699 15 H 3.922449 3.441672 2.130097 1.090783 2.637417 16 H 4.219833 4.919077 4.600902 3.452278 1.080290 17 H 3.452215 4.600665 4.919476 4.219791 2.698701 18 H 4.663034 4.877202 4.043750 2.701579 1.080176 19 H 2.702854 4.045122 4.878971 4.663981 4.021491 11 12 13 14 15 11 C 0.000000 12 H 2.635941 0.000000 13 H 4.573085 2.494722 0.000000 14 H 5.305128 4.306758 2.458377 0.000000 15 H 4.658353 5.012663 4.305160 2.492588 0.000000 16 H 2.699077 4.922987 6.002549 5.560353 3.717686 17 H 1.080578 3.716501 5.560744 6.002747 4.923981 18 H 4.021402 5.612464 5.935796 4.763748 2.436498 19 H 1.080278 2.436752 4.766075 5.937782 5.614132 16 17 18 19 16 H 0.000000 17 H 2.079603 0.000000 18 H 1.800837 3.721725 0.000000 19 H 3.721792 1.800439 5.101571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861666 0.7319971 0.6791212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2329942604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.130420393747E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-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=9.25D-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 16 0.000226250 0.000006650 -0.000334156 2 8 0.000274885 0.000100376 -0.000241289 3 8 0.000155445 -0.000006184 -0.000083843 4 6 -0.000033429 -0.000013229 0.000050260 5 6 -0.000083164 -0.000009386 0.000091718 6 6 -0.000200073 -0.000013441 0.000147060 7 6 -0.000181517 -0.000032429 0.000132852 8 6 -0.000048603 0.000012957 0.000073759 9 6 0.000026459 -0.000007112 0.000028958 10 6 -0.000044918 -0.000014511 0.000050161 11 6 -0.000043226 -0.000011420 0.000036416 12 1 -0.000032797 -0.000009301 0.000004518 13 1 -0.000028398 -0.000000181 0.000005987 14 1 -0.000000330 0.000004109 0.000006521 15 1 0.000016959 0.000009489 0.000009846 16 1 -0.000007137 -0.000006663 0.000006617 17 1 0.000012377 -0.000009314 0.000008310 18 1 0.000000564 0.000001007 0.000004296 19 1 -0.000009348 -0.000001417 0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334156 RMS 0.000092855 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031731889 at pt 287 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.33886 # 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 16 0 1.988784 0.234550 -0.834819 2 8 0 1.581418 -0.650966 -1.848266 3 8 0 2.116716 1.621639 -0.641456 4 6 0 -1.748593 -0.096253 -0.149938 5 6 0 -1.125639 0.714071 0.930116 6 6 0 -0.324874 -0.007056 1.935046 7 6 0 -0.145642 -1.341145 1.886567 8 6 0 -0.746014 -2.134288 0.820530 9 6 0 -1.497140 -1.548103 -0.131329 10 6 0 -2.509675 0.443190 -1.116741 11 6 0 -1.265734 2.047742 1.011470 12 1 0 0.113696 0.599095 2.728242 13 1 0 0.441751 -1.872118 2.633873 14 1 0 -0.561844 -3.207248 0.829993 15 1 0 -1.949180 -2.127753 -0.937236 16 1 0 -2.731158 1.498158 -1.187595 17 1 0 -1.835855 2.635185 0.306114 18 1 0 -2.962216 -0.135884 -1.908363 19 1 0 -0.811770 2.647479 1.786856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406115 0.000000 3 O 1.406332 2.628244 0.000000 4 C 3.813984 3.779021 4.258328 0.000000 5 C 3.611726 4.112285 3.715694 1.487014 0.000000 6 C 3.617118 4.285093 3.905429 2.526279 1.473476 7 C 3.800596 4.172297 4.504137 2.875162 2.469636 8 C 3.978780 3.839226 4.943643 2.469931 2.875634 9 C 3.977991 3.637340 4.833989 1.473582 2.526283 10 C 4.512111 4.297598 4.797722 1.343486 2.485670 11 C 4.157925 4.854626 3.788760 2.485706 1.343475 12 H 4.042803 4.966013 4.051241 3.497935 2.186877 13 H 4.343178 4.783266 5.073424 3.962437 3.471005 14 H 4.596007 4.277993 5.714718 3.470869 3.962907 15 H 4.593313 3.933955 5.538677 2.187937 3.498741 16 H 4.898878 4.863489 4.880102 2.141101 2.770773 17 H 4.657536 5.207485 4.189031 2.770623 2.141137 18 H 5.079578 4.573131 5.521729 2.136939 3.486029 19 H 4.531943 5.460879 3.940187 3.486670 2.137893 6 7 8 9 10 6 C 0.000000 7 C 1.346948 0.000000 8 C 2.438159 1.458066 0.000000 9 C 2.831773 2.437474 1.346788 0.000000 10 C 3.780143 4.218099 3.675175 2.441621 0.000000 11 C 2.441394 3.674909 4.218524 3.780164 2.941303 12 H 1.090378 2.130776 3.442361 3.922040 4.657283 13 H 2.134135 1.088775 2.183514 3.392731 5.304590 14 H 3.393896 2.184471 1.088693 2.133467 4.572692 15 H 3.922465 3.441709 2.130115 1.090789 2.637447 16 H 4.219805 4.919045 4.600872 3.452275 1.080293 17 H 3.452234 4.600636 4.919375 4.219714 2.698777 18 H 4.663042 4.877215 4.043763 2.701603 1.080178 19 H 2.702884 4.045094 4.878873 4.663912 4.021524 11 12 13 14 15 11 C 0.000000 12 H 2.636041 0.000000 13 H 4.573074 2.494678 0.000000 14 H 5.305028 4.306733 2.458406 0.000000 15 H 4.658253 5.012673 4.305197 2.492611 0.000000 16 H 2.699148 4.922935 6.002477 5.560344 3.717714 17 H 1.080580 3.716600 5.560731 6.002631 4.923855 18 H 4.021405 5.612445 5.935773 4.763786 2.436570 19 H 1.080273 2.436919 4.766079 5.937666 5.614020 16 17 18 19 16 H 0.000000 17 H 2.079800 0.000000 18 H 1.800829 3.721750 0.000000 19 H 3.721875 1.800416 5.101585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849408 0.7257026 0.6743213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8591057602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 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) = -0.130931737498E-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=1.05D-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=9.20D-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 16 0.000186208 -0.000000148 -0.000310933 2 8 0.000258536 0.000098488 -0.000219083 3 8 0.000148835 -0.000007878 -0.000080435 4 6 -0.000028033 -0.000012642 0.000046271 5 6 -0.000075124 -0.000007843 0.000087013 6 6 -0.000189650 -0.000011464 0.000137081 7 6 -0.000171340 -0.000031894 0.000121486 8 6 -0.000040287 0.000016023 0.000068417 9 6 0.000032100 -0.000005898 0.000025969 10 6 -0.000041018 -0.000013368 0.000047290 11 6 -0.000036900 -0.000011388 0.000032412 12 1 -0.000032424 -0.000009924 0.000001998 13 1 -0.000027855 0.000000081 0.000003961 14 1 0.000000452 0.000004803 0.000006313 15 1 0.000017850 0.000010586 0.000011121 16 1 -0.000006618 -0.000007315 0.000006385 17 1 0.000013267 -0.000010089 0.000009132 18 1 0.000000812 0.000001280 0.000004279 19 1 -0.000008812 -0.000001408 0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310933 RMS 0.000085744 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037557708 at pt 382 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.64395 # 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 16 0 1.994643 0.235267 -0.843568 2 8 0 1.596813 -0.646648 -1.863934 3 8 0 2.126231 1.621463 -0.646412 4 6 0 -1.751017 -0.096945 -0.146355 5 6 0 -1.132463 0.713140 0.936404 6 6 0 -0.340229 -0.008886 1.947428 7 6 0 -0.159100 -1.342679 1.898239 8 6 0 -0.749254 -2.134623 0.825607 9 6 0 -1.494955 -1.548015 -0.130244 10 6 0 -2.513027 0.441896 -1.112760 11 6 0 -1.268504 2.047425 1.014462 12 1 0 0.090962 0.596401 2.745311 13 1 0 0.422377 -1.874282 2.649709 14 1 0 -0.562250 -3.207115 0.833672 15 1 0 -1.939538 -2.126778 -0.940930 16 1 0 -2.738708 1.496137 -1.181178 17 1 0 -1.831642 2.635617 0.304137 18 1 0 -2.962480 -0.136996 -1.906274 19 1 0 -0.817873 2.646962 1.791940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406126 0.000000 3 O 1.406316 2.628111 0.000000 4 C 3.824453 3.802660 4.270367 0.000000 5 C 3.629800 4.140032 3.734895 1.487016 0.000000 6 C 3.647039 4.322656 3.933124 2.526263 1.473473 7 C 3.827013 4.209708 4.525939 2.875138 2.469606 8 C 3.991428 3.866748 4.954133 2.469893 2.875567 9 C 3.983242 3.657482 4.839938 1.473578 2.526254 10 C 4.520425 4.317404 4.809529 1.343483 2.485680 11 C 4.169450 4.873729 3.803179 2.485687 1.343471 12 H 4.078538 5.005787 4.086179 3.497907 2.186902 13 H 4.373236 4.822796 5.097819 3.962391 3.470979 14 H 4.604436 4.300538 5.721341 3.470848 3.962840 15 H 4.589827 3.943159 5.537736 2.187947 3.498698 16 H 4.910029 4.884099 4.895847 2.141098 2.770787 17 H 4.660404 5.218056 4.194856 2.770621 2.141152 18 H 5.083404 4.587886 5.529413 2.136951 3.486046 19 H 4.546693 5.481240 3.957897 3.486656 2.137890 6 7 8 9 10 6 C 0.000000 7 C 1.346934 0.000000 8 C 2.438144 1.458080 0.000000 9 C 2.831789 2.437501 1.346785 0.000000 10 C 3.780079 4.218032 3.675134 2.441629 0.000000 11 C 2.441419 3.674866 4.218390 3.780055 2.941366 12 H 1.090375 2.130750 3.442343 3.922049 4.657182 13 H 2.134121 1.088772 2.183540 3.392749 5.304474 14 H 3.393880 2.184480 1.088703 2.133469 4.572681 15 H 3.922482 3.441751 2.130138 1.090794 2.637518 16 H 4.219712 4.918949 4.600819 3.452281 1.080295 17 H 3.452262 4.600587 4.919216 4.219576 2.698944 18 H 4.663007 4.877185 4.043768 2.701646 1.080180 19 H 2.702933 4.045060 4.878736 4.663803 4.021584 11 12 13 14 15 11 C 0.000000 12 H 2.636182 0.000000 13 H 4.573061 2.494645 0.000000 14 H 5.304872 4.306714 2.458439 0.000000 15 H 4.658091 5.012685 4.305239 2.492642 0.000000 16 H 2.699307 4.922792 6.002323 5.560321 3.717782 17 H 1.080582 3.716738 5.560710 6.002440 4.923641 18 H 4.021436 5.612364 5.935689 4.763827 2.436706 19 H 1.080270 2.437149 4.766092 5.937494 5.613849 16 17 18 19 16 H 0.000000 17 H 2.080228 0.000000 18 H 1.800822 3.721841 0.000000 19 H 3.722020 1.800392 5.101622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838140 0.7195810 0.6696330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4931175571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.131406243145E-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=9.16D-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 16 0.000150940 -0.000005223 -0.000290148 2 8 0.000242627 0.000096547 -0.000197229 3 8 0.000142168 -0.000009809 -0.000077000 4 6 -0.000023222 -0.000012197 0.000042521 5 6 -0.000067573 -0.000006404 0.000082598 6 6 -0.000179653 -0.000009641 0.000127314 7 6 -0.000161741 -0.000031566 0.000110442 8 6 -0.000032983 0.000018868 0.000063676 9 6 0.000036704 -0.000004873 0.000023536 10 6 -0.000037324 -0.000012310 0.000044504 11 6 -0.000031047 -0.000011570 0.000028646 12 1 -0.000032039 -0.000010558 -0.000000533 13 1 -0.000027344 0.000000329 0.000001942 14 1 0.000001118 0.000005491 0.000006174 15 1 0.000018608 0.000011671 0.000012477 16 1 -0.000006071 -0.000007985 0.000006138 17 1 0.000014110 -0.000010904 0.000010004 18 1 0.000001031 0.000001544 0.000004270 19 1 -0.000008309 -0.000001409 0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290148 RMS 0.000079283 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044122341 at pt 382 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.94904 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001498 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 16 0 1.568315 0.124282 -0.414254 2 8 0 0.727510 -0.819870 -1.190914 3 8 0 1.833134 1.512961 -0.615863 4 6 0 -1.466505 0.000556 -0.374470 5 6 0 -0.823271 0.803854 0.698738 6 6 0 0.235124 0.102382 1.458151 7 6 0 0.167981 -1.284182 1.599645 8 6 0 -0.438828 -2.052358 0.597415 9 6 0 -0.927964 -1.379238 -0.532378 10 6 0 -2.454051 0.447849 -1.161264 11 6 0 -1.164809 2.070888 0.975764 12 1 0 0.778727 0.700418 2.190178 13 1 0 0.687665 -1.778330 2.421244 14 1 0 -0.393784 -3.135323 0.620853 15 1 0 -1.228023 -1.934367 -1.423999 16 1 0 -2.878657 1.439350 -1.077287 17 1 0 -1.929749 2.615304 0.443168 18 1 0 -2.907331 -0.142247 -1.944912 19 1 0 -0.693538 2.655414 1.752009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.483771 0.000000 3 O 1.428007 2.644842 0.000000 4 C 3.037602 2.480600 3.637754 0.000000 5 C 2.724014 2.934651 3.047539 1.486880 0.000000 6 C 2.298647 2.847900 2.974038 2.502880 1.479516 7 C 2.828515 2.883726 3.937667 2.866919 2.480747 8 C 3.128875 2.465257 4.398336 2.493018 2.883749 9 C 2.916494 1.867393 3.999431 1.489562 2.508485 10 C 4.103919 3.424955 4.451054 1.339539 2.499158 11 C 3.631996 4.078216 3.439800 2.490066 1.341182 12 H 2.781806 3.707516 3.105779 3.479697 2.191230 13 H 3.526404 3.737367 4.622630 3.952328 3.452191 14 H 3.942881 3.146605 5.300489 3.460511 3.963286 15 H 3.616232 2.262861 4.680581 2.214117 3.488222 16 H 4.684504 4.256926 4.734903 2.135007 2.789755 17 H 4.379134 4.640222 4.061526 2.778494 2.137981 18 H 4.737653 3.773559 5.194044 2.136038 3.496755 19 H 4.026823 4.770510 3.646380 3.488218 2.134124 6 7 8 9 10 6 C 0.000000 7 C 1.395382 0.000000 8 C 2.416192 1.400991 0.000000 9 C 2.740470 2.399094 1.403131 0.000000 10 C 3.769927 4.183014 3.661300 2.462253 0.000000 11 C 2.463235 3.663612 4.203732 3.772792 2.977128 12 H 1.090420 2.158791 3.405453 3.827542 4.663348 13 H 2.160884 1.090540 2.161117 3.390193 5.259336 14 H 3.402842 2.168026 1.084155 2.167746 4.501085 15 H 3.820463 3.393228 2.173216 1.092334 2.692050 16 H 4.232205 4.885242 4.577053 3.470817 1.081857 17 H 3.468665 4.576451 4.902418 4.232213 2.747172 18 H 4.638502 4.829642 4.025600 2.728240 1.080638 19 H 2.732533 4.035573 4.853976 4.642392 4.057081 11 12 13 14 15 11 C 0.000000 12 H 2.670266 0.000000 13 H 4.509717 2.491160 0.000000 14 H 5.274948 4.307026 2.500474 0.000000 15 H 4.669575 4.902185 4.298849 2.513896 0.000000 16 H 2.747932 4.959718 5.942376 5.475939 3.771839 17 H 1.079435 3.748956 5.483398 5.954869 4.967720 18 H 4.057671 5.603220 5.887620 4.675422 2.510602 19 H 1.079964 2.486275 4.691874 5.907792 5.607031 16 17 18 19 16 H 0.000000 17 H 2.143613 0.000000 18 H 1.804174 3.776596 0.000000 19 H 3.776039 1.800803 5.137607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2977964 1.1074272 0.9395095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8896230108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= 0.018474 0.004401 -0.014414 Rot= 0.999996 -0.000924 -0.002613 -0.000952 Ang= -0.34 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) = 0.907887186537E-02 A.U. after 19 cycles NFock= 18 Conv=0.48D-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=9.11D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.90D-07 Max=6.82D-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 16 -0.001629994 -0.000044515 0.004318984 2 8 -0.006069035 -0.002664987 0.001560341 3 8 -0.000640547 -0.000026869 -0.000078972 4 6 0.000018440 0.000351703 -0.000214085 5 6 0.000019239 0.000194314 0.000051046 6 6 0.002869733 0.001051662 -0.003505222 7 6 -0.000256641 -0.001371947 -0.000541843 8 6 0.001052289 0.000015019 0.001273888 9 6 0.005350106 0.002572788 -0.003261645 10 6 -0.000151060 -0.000215659 0.000118731 11 6 -0.000117913 0.000008786 0.000183047 12 1 0.000061800 -0.000024954 -0.000092874 13 1 -0.000280133 0.000107974 0.000123780 14 1 -0.000318390 0.000080852 0.000072960 15 1 0.000176791 0.000033074 -0.000103161 16 1 -0.000086347 -0.000065252 0.000067568 17 1 -0.000038180 -0.000006693 0.000047300 18 1 0.000028543 -0.000001779 -0.000019969 19 1 0.000011301 0.000006483 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.006069035 RMS 0.001574014 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 = 0.000006451 at pt 43 Maximum DWI gradient std dev = 0.036712621 at pt 37 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 0.30506 # 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 16 0 1.565455 0.123835 -0.407402 2 8 0 0.708005 -0.828081 -1.185475 3 8 0 1.831104 1.513135 -0.616148 4 6 0 -1.466286 0.002215 -0.375093 5 6 0 -0.823410 0.804566 0.698999 6 6 0 0.247595 0.105617 1.442872 7 6 0 0.166911 -1.288767 1.597276 8 6 0 -0.434738 -2.051688 0.601869 9 6 0 -0.904191 -1.368768 -0.545601 10 6 0 -2.454905 0.447059 -1.160949 11 6 0 -1.165410 2.071119 0.976481 12 1 0 0.782165 0.699326 2.185053 13 1 0 0.675136 -1.774602 2.430731 14 1 0 -0.410130 -3.134898 0.624975 15 1 0 -1.216580 -1.931502 -1.429295 16 1 0 -2.883406 1.436883 -1.073672 17 1 0 -1.931643 2.615067 0.445590 18 1 0 -2.905956 -0.142293 -1.946459 19 1 0 -0.692881 2.655820 1.751745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.498920 0.000000 3 O 1.429789 2.658341 0.000000 4 C 3.034352 2.464478 3.635075 0.000000 5 C 2.719226 2.926091 3.046002 1.486853 0.000000 6 C 2.271696 2.827008 2.954348 2.500616 1.479502 7 C 2.823137 2.872058 3.939471 2.867788 2.483884 8 C 3.122868 2.449015 4.396085 2.497412 2.884213 9 C 2.888964 1.816853 3.973937 1.491515 2.505780 10 C 4.103121 3.410364 4.450079 1.338963 2.499799 11 C 3.628314 4.072971 3.439027 2.489506 1.340938 12 H 2.768674 3.701206 3.099885 3.477909 2.190275 13 H 3.528701 3.738172 4.629141 3.951635 3.449151 14 H 3.948175 3.138369 5.307327 3.457901 3.961774 15 H 3.606716 2.231819 4.670665 2.216519 3.488594 16 H 4.686190 4.247445 4.737273 2.134131 2.790300 17 H 4.377617 4.635017 4.061996 2.777963 2.137829 18 H 4.736353 3.756344 5.191331 2.136053 3.497427 19 H 4.021560 4.767317 3.644606 3.487581 2.133648 6 7 8 9 10 6 C 0.000000 7 C 1.405224 0.000000 8 C 2.413882 1.390994 0.000000 9 C 2.730283 2.396994 1.415434 0.000000 10 C 3.768285 4.182680 3.665015 2.465886 0.000000 11 C 2.465218 3.667328 4.203778 3.770648 2.978082 12 H 1.090453 2.162529 3.399324 3.818020 4.662402 13 H 2.166536 1.090402 2.157158 3.393748 5.256719 14 H 3.406243 2.164843 1.083736 2.175674 4.494557 15 H 3.813529 3.389290 2.179759 1.093239 2.694997 16 H 4.231836 4.885444 4.579688 3.473878 1.082119 17 H 3.470013 4.579326 4.903443 4.231910 2.748642 18 H 4.636153 4.828558 4.030718 2.733809 1.080653 19 H 2.735587 4.040157 4.852781 4.638940 4.057973 11 12 13 14 15 11 C 0.000000 12 H 2.671238 0.000000 13 H 4.504667 2.488399 0.000000 14 H 5.272249 4.307747 2.507781 0.000000 15 H 4.670262 4.896912 4.301512 2.513672 0.000000 16 H 2.748981 4.959808 5.937820 5.468425 3.775022 17 H 1.079277 3.749741 5.477708 5.950570 4.969688 18 H 4.058605 5.601782 5.886294 4.668737 2.514502 19 H 1.079905 2.488251 4.686271 5.906097 5.606853 16 17 18 19 16 H 0.000000 17 H 2.145258 0.000000 18 H 1.804456 3.778124 0.000000 19 H 3.777194 1.800620 5.138468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2995262 1.1125048 0.9420371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1673254718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000198 0.000031 0.000089 Rot= 1.000000 0.000020 0.000044 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) = 0.754860091524E-02 A.U. after 16 cycles NFock= 15 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=1.39D-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=8.61D-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 16 -0.003608767 -0.000316969 0.009629454 2 8 -0.013458726 -0.005883428 0.003335806 3 8 -0.001397750 0.000117030 -0.000192725 4 6 0.000029494 0.000798592 -0.000347294 5 6 -0.000119317 0.000390061 0.000135999 6 6 0.006399166 0.001871856 -0.007839751 7 6 -0.000407794 -0.002483614 -0.000960989 8 6 0.002050965 0.000092155 0.002280313 9 6 0.012117894 0.005477669 -0.006908474 10 6 -0.000399410 -0.000410135 0.000202008 11 6 -0.000277564 0.000077741 0.000378965 12 1 0.000147318 -0.000057147 -0.000227150 13 1 -0.000598996 0.000213489 0.000353252 14 1 -0.000725744 0.000101900 0.000169824 15 1 0.000438368 0.000117556 -0.000188487 16 1 -0.000197263 -0.000120243 0.000147443 17 1 -0.000087925 -0.000009514 0.000098327 18 1 0.000064836 0.000000533 -0.000057789 19 1 0.000031216 0.000022469 -0.000008730 ------------------------------------------------------------------- Cartesian Forces: Max 0.013458726 RMS 0.003466510 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 = 0.000004244 at pt 70 Maximum DWI gradient std dev = 0.011247210 at pt 14 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 0.61010 # 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 16 0 1.562894 0.123570 -0.400333 2 8 0 0.688429 -0.836729 -1.180888 3 8 0 1.829101 1.513479 -0.616446 4 6 0 -1.466282 0.003767 -0.375614 5 6 0 -0.823758 0.805247 0.699309 6 6 0 0.260007 0.109023 1.427600 7 6 0 0.166021 -1.293439 1.595258 8 6 0 -0.430757 -2.051257 0.606317 9 6 0 -0.880578 -1.358211 -0.558840 10 6 0 -2.455736 0.446315 -1.160616 11 6 0 -1.165976 2.071340 0.977191 12 1 0 0.785463 0.698266 2.180018 13 1 0 0.662059 -1.770504 2.440627 14 1 0 -0.427152 -3.134316 0.629045 15 1 0 -1.206803 -1.928917 -1.433723 16 1 0 -2.887951 1.434500 -1.070341 17 1 0 -1.933486 2.614851 0.447883 18 1 0 -2.904563 -0.142313 -1.947952 19 1 0 -0.692160 2.656303 1.751420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.515298 0.000000 3 O 1.431579 2.672678 0.000000 4 C 3.031645 2.449016 3.632737 0.000000 5 C 2.714775 2.918550 3.044744 1.486831 0.000000 6 C 2.244786 2.807526 2.934736 2.498546 1.479757 7 C 2.818077 2.861552 3.941606 2.869058 2.487343 8 C 3.117349 2.433466 4.394252 2.501925 2.884912 9 C 2.862055 1.766542 3.948707 1.493856 2.503341 10 C 4.102632 3.395937 4.449134 1.338319 2.500301 11 C 3.624654 4.068537 3.438223 2.489000 1.340643 12 H 2.755520 3.696122 3.094182 3.476196 2.189415 13 H 3.531300 3.740054 4.635971 3.950834 3.445916 14 H 3.953951 3.130381 5.314501 3.454952 3.960099 15 H 3.598864 2.201978 4.662054 2.218602 3.488868 16 H 4.688014 4.238065 4.739498 2.133257 2.790791 17 H 4.376142 4.630414 4.062373 2.777442 2.137610 18 H 4.735397 3.739009 5.188654 2.135939 3.497943 19 H 4.016223 4.765053 3.642745 3.487045 2.133229 6 7 8 9 10 6 C 0.000000 7 C 1.415572 0.000000 8 C 2.412151 1.381462 0.000000 9 C 2.720230 2.395768 1.428371 0.000000 10 C 3.766681 4.182727 3.668850 2.469731 0.000000 11 C 2.467181 3.671235 4.204035 3.768642 2.978994 12 H 1.090617 2.166228 3.393465 3.808692 4.661404 13 H 2.172670 1.090088 2.153546 3.398016 5.253940 14 H 3.410150 2.162001 1.083303 2.184311 4.487645 15 H 3.806823 3.385735 2.186087 1.094326 2.697434 16 H 4.231576 4.886085 4.582520 3.477127 1.082344 17 H 3.471372 4.582481 4.904677 4.231704 2.750011 18 H 4.633791 4.827827 4.035849 2.739444 1.080659 19 H 2.738634 4.044914 4.851878 4.635636 4.058842 11 12 13 14 15 11 C 0.000000 12 H 2.672123 0.000000 13 H 4.499236 2.485553 0.000000 14 H 5.269338 4.308670 2.515589 0.000000 15 H 4.670785 4.891865 4.304454 2.513136 0.000000 16 H 2.750118 4.959925 5.933087 5.460542 3.777682 17 H 1.079186 3.750503 5.471674 5.945988 4.971351 18 H 4.059483 5.600268 5.884847 4.661605 2.517693 19 H 1.079868 2.490176 4.680335 5.904339 5.606624 16 17 18 19 16 H 0.000000 17 H 2.146913 0.000000 18 H 1.804665 3.779545 0.000000 19 H 3.778444 1.800505 5.139292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3010247 1.1172761 0.9443515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4248312520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000226 0.000034 0.000099 Rot= 1.000000 0.000025 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) = 0.484137949024E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-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=9.63D-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=8.79D-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=5.99D-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=2.89D-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 16 -0.005238254 -0.000412116 0.015454601 2 8 -0.020854052 -0.009385642 0.004420538 3 8 -0.002177010 0.000391142 -0.000341442 4 6 -0.000052846 0.001201330 -0.000428803 5 6 -0.000356723 0.000574491 0.000215369 6 6 0.009977666 0.002686874 -0.012252858 7 6 -0.000443315 -0.003511800 -0.001214065 8 6 0.002945746 0.000104861 0.003178486 9 6 0.018846176 0.008381708 -0.010460039 10 6 -0.000661989 -0.000591011 0.000299720 11 6 -0.000429601 0.000142369 0.000596140 12 1 0.000238775 -0.000079713 -0.000360256 13 1 -0.000946866 0.000337569 0.000618083 14 1 -0.001178641 0.000127207 0.000264980 15 1 0.000614560 0.000180699 -0.000244694 16 1 -0.000303970 -0.000178596 0.000218303 17 1 -0.000137519 -0.000014130 0.000150647 18 1 0.000102931 0.000003329 -0.000094278 19 1 0.000054934 0.000041430 -0.000020432 ------------------------------------------------------------------- Cartesian Forces: Max 0.020854052 RMS 0.005373539 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 = 0.000004327 at pt 26 Maximum DWI gradient std dev = 0.006971705 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.91517 # 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 16 0 1.560496 0.123381 -0.392928 2 8 0 0.668888 -0.845628 -1.177082 3 8 0 1.827027 1.513919 -0.616794 4 6 0 -1.466378 0.005253 -0.376093 5 6 0 -0.824256 0.805935 0.699567 6 6 0 0.272554 0.112387 1.412172 7 6 0 0.165401 -1.297838 1.593636 8 6 0 -0.427049 -2.050973 0.610404 9 6 0 -0.857037 -1.347715 -0.571889 10 6 0 -2.456589 0.445572 -1.160240 11 6 0 -1.166522 2.071539 0.977959 12 1 0 0.789155 0.697299 2.174565 13 1 0 0.648258 -1.765890 2.450994 14 1 0 -0.445058 -3.133453 0.633069 15 1 0 -1.198199 -1.926405 -1.437432 16 1 0 -2.892567 1.432017 -1.067098 17 1 0 -1.935477 2.614559 0.450261 18 1 0 -2.903046 -0.142322 -1.949458 19 1 0 -0.691309 2.656899 1.751016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.532593 0.000000 3 O 1.433441 2.687503 0.000000 4 C 3.029225 2.434120 3.630500 0.000000 5 C 2.710437 2.911864 3.043576 1.486761 0.000000 6 C 2.217499 2.789105 2.915027 2.496649 1.480475 7 C 2.812933 2.852170 3.943727 2.870642 2.490912 8 C 3.112045 2.418479 4.392646 2.506282 2.885767 9 C 2.835598 1.716624 3.923668 1.496715 2.501177 10 C 4.102383 3.381728 4.448153 1.337642 2.500651 11 C 3.620950 4.064824 3.437370 2.488555 1.340299 12 H 2.741600 3.691697 3.087998 3.474509 2.188725 13 H 3.534037 3.743026 4.643056 3.949817 3.442395 14 H 3.960036 3.122766 5.321898 3.451518 3.958155 15 H 3.592076 2.172988 4.654168 2.220285 3.488880 16 H 4.690076 4.228916 4.741736 2.132407 2.791235 17 H 4.374787 4.626430 4.062813 2.776939 2.137308 18 H 4.734617 3.721548 5.185820 2.135713 3.498270 19 H 4.010716 4.763569 3.640734 3.486625 2.132906 6 7 8 9 10 6 C 0.000000 7 C 1.425885 0.000000 8 C 2.410893 1.372937 0.000000 9 C 2.710050 2.395280 1.441277 0.000000 10 C 3.765174 4.183079 3.672459 2.473985 0.000000 11 C 2.469363 3.675021 4.204405 3.766843 2.979922 12 H 1.090982 2.169590 3.388031 3.799347 4.660381 13 H 2.179044 1.089626 2.150657 3.402735 5.250871 14 H 3.414300 2.159822 1.082867 2.193288 4.480138 15 H 3.800004 3.382585 2.191763 1.095646 2.699380 16 H 4.231571 4.887002 4.585196 3.480737 1.082510 17 H 3.472972 4.585613 4.905934 4.231718 2.751323 18 H 4.631400 4.827432 4.040595 2.745328 1.080652 19 H 2.741968 4.049527 4.851278 4.632525 4.059753 11 12 13 14 15 11 C 0.000000 12 H 2.673027 0.000000 13 H 4.493231 2.482653 0.000000 14 H 5.266061 4.309774 2.523969 0.000000 15 H 4.671046 4.886709 4.307554 2.512202 0.000000 16 H 2.751450 4.960168 5.927987 5.452008 3.779819 17 H 1.079179 3.751364 5.465067 5.940910 4.972657 18 H 4.060353 5.598650 5.883172 4.653817 2.520243 19 H 1.079857 2.492228 4.673915 5.902426 5.606231 16 17 18 19 16 H 0.000000 17 H 2.148675 0.000000 18 H 1.804775 3.780904 0.000000 19 H 3.779899 1.800475 5.140129 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3024221 1.1218255 0.9465250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6714080590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000252 0.000041 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) = 0.107094870526E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=9.47D-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=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-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=6.17D-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=5.12D-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 16 -0.006466361 -0.000465215 0.020971418 2 8 -0.026651849 -0.012282084 0.004631336 3 8 -0.002955910 0.000602318 -0.000535862 4 6 -0.000099657 0.001496335 -0.000509876 5 6 -0.000572684 0.000742379 0.000190605 6 6 0.013069194 0.003281425 -0.016023619 7 6 -0.000296944 -0.004065031 -0.001209756 8 6 0.003468823 0.000081672 0.003603370 9 6 0.024140542 0.010623604 -0.013138941 10 6 -0.000910633 -0.000776408 0.000423993 11 6 -0.000545224 0.000172629 0.000851476 12 1 0.000358208 -0.000087549 -0.000516481 13 1 -0.001271492 0.000472233 0.000858746 14 1 -0.001597912 0.000174376 0.000336557 15 1 0.000707405 0.000232610 -0.000264722 16 1 -0.000409407 -0.000239710 0.000282500 17 1 -0.000194330 -0.000028998 0.000212854 18 1 0.000144524 0.000003120 -0.000128020 19 1 0.000083708 0.000062292 -0.000035577 ------------------------------------------------------------------- Cartesian Forces: Max 0.026651849 RMS 0.006928649 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 = 0.000008479 at pt 27 Maximum DWI gradient std dev = 0.005790364 at pt 25 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.22024 # 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 16 0 1.558152 0.123196 -0.385030 2 8 0 0.649542 -0.854616 -1.174076 3 8 0 1.824776 1.514367 -0.617231 4 6 0 -1.466465 0.006696 -0.376585 5 6 0 -0.824819 0.806658 0.699692 6 6 0 0.285444 0.115592 1.396380 7 6 0 0.165089 -1.301731 1.592387 8 6 0 -0.423702 -2.050741 0.613933 9 6 0 -0.833655 -1.337405 -0.584598 10 6 0 -2.457502 0.444776 -1.159795 11 6 0 -1.167054 2.071698 0.978849 12 1 0 0.793715 0.696497 2.168205 13 1 0 0.633560 -1.760580 2.461873 14 1 0 -0.464038 -3.132151 0.637031 15 1 0 -1.190493 -1.923835 -1.440550 16 1 0 -2.897523 1.429261 -1.063741 17 1 0 -1.937814 2.614085 0.452975 18 1 0 -2.901318 -0.142355 -1.951041 19 1 0 -0.690259 2.657627 1.750514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.550575 0.000000 3 O 1.435396 2.702467 0.000000 4 C 3.026871 2.419780 3.628119 0.000000 5 C 2.705973 2.905955 3.042284 1.486614 0.000000 6 C 2.189352 2.771482 2.894951 2.494884 1.481765 7 C 2.807351 2.843928 3.945552 2.872421 2.494419 8 C 3.106714 2.404068 4.391060 2.510284 2.886689 9 C 2.809613 1.667466 3.898836 1.500109 2.499297 10 C 4.102334 3.367840 4.447056 1.336969 2.500861 11 C 3.617122 4.061825 3.436443 2.488188 1.339918 12 H 2.726177 3.687489 3.080690 3.472779 2.188222 13 H 3.536713 3.747153 4.650285 3.948445 3.438438 14 H 3.966251 3.115659 5.329350 3.447410 3.955793 15 H 3.586016 2.144753 4.646604 2.221516 3.488545 16 H 4.692493 4.220182 4.744125 2.131619 2.791672 17 H 4.373621 4.623158 4.063472 2.776476 2.136919 18 H 4.733897 3.703997 5.182638 2.135399 3.498408 19 H 4.004902 4.762788 3.638497 3.486328 2.132703 6 7 8 9 10 6 C 0.000000 7 C 1.435866 0.000000 8 C 2.410002 1.365673 0.000000 9 C 2.699603 2.395418 1.453749 0.000000 10 C 3.763793 4.183632 3.675602 2.478689 0.000000 11 C 2.471929 3.678459 4.204787 3.765303 2.980927 12 H 1.091561 2.172476 3.383073 3.789857 4.659330 13 H 2.185517 1.089042 2.148693 3.407754 5.247355 14 H 3.418504 2.158459 1.082409 2.202295 4.471787 15 H 3.792865 3.379841 2.196582 1.097217 2.700824 16 H 4.231926 4.888039 4.587460 3.484763 1.082615 17 H 3.474961 4.588472 4.907040 4.232021 2.752636 18 H 4.628953 4.827306 4.044701 2.751462 1.080631 19 H 2.745787 4.053781 4.850938 4.629643 4.060758 11 12 13 14 15 11 C 0.000000 12 H 2.674016 0.000000 13 H 4.486416 2.479742 0.000000 14 H 5.262235 4.311031 2.532978 0.000000 15 H 4.671009 4.881222 4.310769 2.510797 0.000000 16 H 2.753074 4.960610 5.922295 5.442513 3.781427 17 H 1.079258 3.752387 5.457594 5.935075 4.973595 18 H 4.061274 5.596885 5.881141 4.645140 2.522141 19 H 1.079868 2.494529 4.666807 5.900217 5.605615 16 17 18 19 16 H 0.000000 17 H 2.150646 0.000000 18 H 1.804796 3.782273 0.000000 19 H 3.781657 1.800527 5.141030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3038392 1.1262197 0.9486148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9141821816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.345367129580E-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=4.85D-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=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-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=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-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 16 -0.007304555 -0.000615347 0.025562042 2 8 -0.029646459 -0.013896975 0.003920623 3 8 -0.003715371 0.000629661 -0.000776814 4 6 -0.000038522 0.001658464 -0.000607948 5 6 -0.000661776 0.000881248 0.000024668 6 6 0.015326587 0.003498009 -0.018725365 7 6 -0.000004580 -0.003950816 -0.001029631 8 6 0.003515289 0.000121980 0.003438933 9 6 0.026966600 0.011733787 -0.014400543 10 6 -0.001131777 -0.000974030 0.000568771 11 6 -0.000615225 0.000148938 0.001143644 12 1 0.000509435 -0.000076421 -0.000694482 13 1 -0.001530314 0.000606927 0.001032247 14 1 -0.001923103 0.000244247 0.000376492 15 1 0.000720558 0.000269907 -0.000253824 16 1 -0.000510380 -0.000302817 0.000341443 17 1 -0.000260180 -0.000057276 0.000289721 18 1 0.000186803 -0.000001450 -0.000157113 19 1 0.000116972 0.000081964 -0.000052863 ------------------------------------------------------------------- Cartesian Forces: Max 0.029646459 RMS 0.007879190 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 = 0.000010605 at pt 28 Maximum DWI gradient std dev = 0.004919434 at pt 25 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52530 # 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 16 0 1.555770 0.122955 -0.376419 2 8 0 0.630673 -0.863515 -1.172002 3 8 0 1.822209 1.514727 -0.617802 4 6 0 -1.466451 0.008118 -0.377137 5 6 0 -0.825343 0.807438 0.699608 6 6 0 0.298935 0.118593 1.379918 7 6 0 0.165090 -1.304969 1.591420 8 6 0 -0.420758 -2.050443 0.616838 9 6 0 -0.810720 -1.327419 -0.596827 10 6 0 -2.458520 0.443863 -1.159250 11 6 0 -1.167587 2.071792 0.979936 12 1 0 0.799601 0.695944 2.160447 13 1 0 0.617725 -1.754331 2.473313 14 1 0 -0.484349 -3.130223 0.640980 15 1 0 -1.183578 -1.921167 -1.443178 16 1 0 -2.903089 1.426052 -1.060065 17 1 0 -1.940712 2.613306 0.456331 18 1 0 -2.899299 -0.142452 -1.952760 19 1 0 -0.688922 2.658493 1.749888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.569038 0.000000 3 O 1.437458 2.717155 0.000000 4 C 3.024401 2.406134 3.625338 0.000000 5 C 2.701119 2.900860 3.040618 1.486375 0.000000 6 C 2.159716 2.754430 2.874098 2.493197 1.483687 7 C 2.800955 2.836926 3.946821 2.874254 2.497708 8 C 3.101109 2.390451 4.389268 2.513788 2.887563 9 C 2.784320 1.619768 3.874345 1.503963 2.497713 10 C 4.102478 3.354476 4.445735 1.336329 2.500962 11 C 3.613078 4.059630 3.435400 2.487914 1.339517 12 H 2.708467 3.683159 3.071612 3.470940 2.187903 13 H 3.539082 3.752605 4.657522 3.946527 3.433821 14 H 3.972449 3.109365 5.336694 3.442423 3.952833 15 H 3.580563 2.117468 4.639113 2.222297 3.487858 16 H 4.695408 4.212139 4.746778 2.130929 2.792161 17 H 4.372723 4.620798 4.064507 2.776076 2.136444 18 H 4.733173 3.686491 5.178899 2.135021 3.498377 19 H 3.998597 4.762700 3.635924 3.486154 2.132628 6 7 8 9 10 6 C 0.000000 7 C 1.445398 0.000000 8 C 2.409349 1.359691 0.000000 9 C 2.688830 2.396066 1.465543 0.000000 10 C 3.762544 4.184247 3.678114 2.483748 0.000000 11 C 2.475006 3.681366 4.205046 3.764063 2.982076 12 H 1.092349 2.174867 3.378556 3.780170 4.658249 13 H 2.192027 1.088366 2.147703 3.412985 5.243172 14 H 3.422626 2.157929 1.081921 2.211061 4.462317 15 H 3.785279 3.377483 2.200516 1.099032 2.701751 16 H 4.232720 4.889025 4.589116 3.489154 1.082671 17 H 3.477445 4.590829 4.907808 4.232651 2.754036 18 H 4.626401 4.827332 4.048016 2.757692 1.080606 19 H 2.750242 4.057521 4.850751 4.627029 4.061915 11 12 13 14 15 11 C 0.000000 12 H 2.675143 0.000000 13 H 4.478474 2.476855 0.000000 14 H 5.257629 4.312407 2.542654 0.000000 15 H 4.670702 4.875282 4.314096 2.508875 0.000000 16 H 2.755095 4.961317 5.915718 5.431713 3.782509 17 H 1.079409 3.753613 5.448860 5.928172 4.974217 18 H 4.062316 5.594930 5.878583 4.635327 2.523332 19 H 1.079891 2.497170 4.658721 5.897522 5.604788 16 17 18 19 16 H 0.000000 17 H 2.152950 0.000000 18 H 1.804751 3.783756 0.000000 19 H 3.783818 1.800642 5.142049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3053996 1.1305088 0.9506650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1582400600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.831518292034E-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=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-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=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-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=2.10D-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 16 -0.007713859 -0.000907155 0.028893340 2 8 -0.029252404 -0.013919835 0.002319752 3 8 -0.004445269 0.000424982 -0.001052675 4 6 0.000131851 0.001689767 -0.000714659 5 6 -0.000552531 0.000979018 -0.000267576 6 6 0.016596904 0.003347792 -0.020210928 7 6 0.000339678 -0.003232312 -0.000827904 8 6 0.003132614 0.000289806 0.002839429 9 6 0.026759197 0.011528482 -0.014093553 10 6 -0.001319622 -0.001182533 0.000720347 11 6 -0.000641317 0.000059844 0.001461013 12 1 0.000677208 -0.000046826 -0.000876089 13 1 -0.001696152 0.000732197 0.001112745 14 1 -0.002117495 0.000330829 0.000389432 15 1 0.000656009 0.000282852 -0.000219576 16 1 -0.000598862 -0.000363957 0.000393054 17 1 -0.000332265 -0.000097960 0.000381688 18 1 0.000223384 -0.000011075 -0.000178271 19 1 0.000152931 0.000096086 -0.000069569 ------------------------------------------------------------------- Cartesian Forces: Max 0.029252404 RMS 0.008128498 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 = 0.000011145 at pt 19 Maximum DWI gradient std dev = 0.004632764 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 1.83033 # 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 16 0 1.553287 0.122591 -0.366782 2 8 0 0.612754 -0.872094 -1.171165 3 8 0 1.819130 1.514890 -0.618571 4 6 0 -1.466261 0.009542 -0.377792 5 6 0 -0.825690 0.808304 0.699224 6 6 0 0.313358 0.121395 1.362369 7 6 0 0.165390 -1.307423 1.590587 8 6 0 -0.418259 -2.049938 0.619140 9 6 0 -0.788794 -1.317957 -0.608407 10 6 0 -2.459707 0.442752 -1.158565 11 6 0 -1.168133 2.071775 0.981325 12 1 0 0.807316 0.695743 2.150748 13 1 0 0.600443 -1.746793 2.485355 14 1 0 -0.506326 -3.127446 0.645065 15 1 0 -1.177553 -1.918460 -1.445382 16 1 0 -2.909565 1.422186 -1.055852 17 1 0 -1.944447 2.612059 0.460742 18 1 0 -2.896925 -0.142676 -1.954667 19 1 0 -0.687175 2.659487 1.749112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.587776 0.000000 3 O 1.439642 2.731007 0.000000 4 C 3.021683 2.393539 3.621856 0.000000 5 C 2.695571 2.896759 3.038243 1.486040 0.000000 6 C 2.127765 2.737782 2.851895 2.491529 1.486283 7 C 2.793293 2.831416 3.947238 2.875970 2.500614 8 C 3.094982 2.378128 4.387008 2.516673 2.888245 9 C 2.760235 1.574746 3.850505 1.508111 2.496447 10 C 4.102869 3.342005 4.444042 1.335743 2.501003 11 C 3.608717 4.058465 3.434171 2.487746 1.339107 12 H 2.687551 3.678460 3.060049 3.468939 2.187762 13 H 3.540789 3.759705 4.664561 3.943804 3.428212 14 H 3.978514 3.104455 5.343763 3.436336 3.949057 15 H 3.575857 2.091716 4.631590 2.222677 3.486888 16 H 4.699022 4.205205 4.749775 2.130364 2.792790 17 H 4.372229 4.619710 4.066104 2.775769 2.135889 18 H 4.732455 3.669302 5.174346 2.134597 3.498216 19 H 3.991556 4.763392 3.632849 3.486102 2.132682 6 7 8 9 10 6 C 0.000000 7 C 1.454475 0.000000 8 C 2.408804 1.354874 0.000000 9 C 2.677766 2.397114 1.476471 0.000000 10 C 3.761418 4.184744 3.679844 2.488919 0.000000 11 C 2.478708 3.683540 4.204998 3.763167 2.983455 12 H 1.093348 2.176814 3.374406 3.770343 4.657144 13 H 2.198554 1.087624 2.147652 3.418369 5.238013 14 H 3.426568 2.158170 1.081411 2.219286 4.451414 15 H 3.777207 3.375496 2.203648 1.101029 2.702130 16 H 4.234039 4.889760 4.589973 3.493746 1.082687 17 H 3.480520 4.592418 4.908009 4.233632 2.755638 18 H 4.623677 4.827343 4.050422 2.763678 1.080586 19 H 2.755459 4.060588 4.850551 4.624747 4.063295 11 12 13 14 15 11 C 0.000000 12 H 2.676456 0.000000 13 H 4.468941 2.474013 0.000000 14 H 5.251947 4.313873 2.552999 0.000000 15 H 4.670222 4.868872 4.317572 2.506424 0.000000 16 H 2.757651 4.962379 5.907853 5.419209 3.783056 17 H 1.079618 3.755074 5.438300 5.919804 4.974640 18 H 4.063566 5.592744 5.875251 4.624113 2.523692 19 H 1.079918 2.500222 4.649228 5.894083 5.603826 16 17 18 19 16 H 0.000000 17 H 2.155762 0.000000 18 H 1.804667 3.785497 0.000000 19 H 3.786523 1.800799 5.143257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072378 1.1347168 0.9527059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4059332131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000337 0.000077 0.000117 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) = -0.130795877313E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-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=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.21D-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=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-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 16 -0.007580811 -0.001327565 0.030786024 2 8 -0.025492355 -0.012357506 -0.000034760 3 8 -0.005137937 0.000001451 -0.001346977 4 6 0.000359416 0.001608926 -0.000809127 5 6 -0.000214641 0.001031612 -0.000652404 6 6 0.016826339 0.002943148 -0.020459105 7 6 0.000642083 -0.002091050 -0.000738191 8 6 0.002420299 0.000590988 0.002058418 9 6 0.023470589 0.010060923 -0.012379240 10 6 -0.001474059 -0.001388960 0.000864761 11 6 -0.000627892 -0.000101631 0.001789220 12 1 0.000834270 -0.000002601 -0.001031538 13 1 -0.001750426 0.000838379 0.001087052 14 1 -0.002160379 0.000422480 0.000388258 15 1 0.000518684 0.000261645 -0.000170079 16 1 -0.000663212 -0.000416185 0.000430771 17 1 -0.000404444 -0.000148108 0.000485802 18 1 0.000245563 -0.000026184 -0.000186473 19 1 0.000188913 0.000100237 -0.000082414 ------------------------------------------------------------------- Cartesian Forces: Max 0.030786024 RMS 0.007718819 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= -0.0008694038 Current lowest Hessian eigenvalue = 0.0001211987 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010573 at pt 19 Maximum DWI gradient std dev = 0.005029023 at pt 36 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30493 NET REACTION COORDINATE UP TO THIS POINT = 2.13526 # 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 16 0 1.550699 0.122013 -0.355697 2 8 0 0.596588 -0.879998 -1.172090 3 8 0 1.815236 1.514710 -0.619637 4 6 0 -1.465836 0.010993 -0.378596 5 6 0 -0.825653 0.809299 0.698397 6 6 0 0.329071 0.124042 1.343266 7 6 0 0.165977 -1.308896 1.589682 8 6 0 -0.416311 -2.049042 0.620903 9 6 0 -0.768854 -1.309367 -0.619084 10 6 0 -2.461157 0.441336 -1.157675 11 6 0 -1.168707 2.071562 0.983178 12 1 0 0.817429 0.696049 2.138516 13 1 0 0.581435 -1.737476 2.497946 14 1 0 -0.530291 -3.123544 0.649583 15 1 0 -1.172763 -1.915894 -1.447178 16 1 0 -2.917280 1.417417 -1.050885 17 1 0 -1.949407 2.610096 0.466830 18 1 0 -2.894174 -0.143134 -1.956770 19 1 0 -0.684831 2.660575 1.748167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.606504 0.000000 3 O 1.441960 2.743161 0.000000 4 C 3.018665 2.382664 3.617278 0.000000 5 C 2.688964 2.893997 3.034652 1.485612 0.000000 6 C 2.092571 2.721521 2.827655 2.489835 1.489570 7 C 2.783784 2.827855 3.946378 2.877333 2.502892 8 C 3.088100 2.368006 4.383956 2.518778 2.888543 9 C 2.738348 1.534472 3.827915 1.512273 2.495541 10 C 4.103672 3.331056 4.441751 1.335224 2.501055 11 C 3.603956 4.058714 3.432640 2.487702 1.338692 12 H 2.662386 3.673256 3.045198 3.466765 2.187804 13 H 3.541250 3.768908 4.671007 3.939918 3.421160 14 H 3.984312 3.101910 5.350309 3.428953 3.944220 15 H 3.572344 2.068660 4.624068 2.222757 3.485778 16 H 4.703637 4.200009 4.753120 2.129951 2.793689 17 H 4.372397 4.620488 4.068516 2.775594 2.135256 18 H 4.731874 3.652958 5.168647 2.134136 3.497974 19 H 3.983484 4.765040 3.629028 3.486170 2.132856 6 7 8 9 10 6 C 0.000000 7 C 1.463090 0.000000 8 C 2.408257 1.351078 0.000000 9 C 2.666630 2.398449 1.486261 0.000000 10 C 3.760419 4.184868 3.680587 2.493779 0.000000 11 C 2.483110 3.684661 4.204369 3.762686 2.985183 12 H 1.094581 2.178397 3.370577 3.760631 4.656059 13 H 2.205045 1.086843 2.148456 3.423804 5.231458 14 H 3.430235 2.159056 1.080910 2.226581 4.438783 15 H 3.768742 3.373899 2.206106 1.103067 2.701907 16 H 4.235985 4.889975 4.589777 3.498219 1.082676 17 H 3.484260 4.592837 4.907310 4.234986 2.757612 18 H 4.620706 4.827095 4.051750 2.768842 1.080584 19 H 2.761511 4.062720 4.850085 4.622919 4.065006 11 12 13 14 15 11 C 0.000000 12 H 2.677981 0.000000 13 H 4.457162 2.471220 0.000000 14 H 5.244805 4.315386 2.563896 0.000000 15 H 4.669737 4.862130 4.321232 2.503517 0.000000 16 H 2.760946 4.963940 5.898182 5.404594 3.783034 17 H 1.079873 3.756793 5.425125 5.909476 4.975056 18 H 4.065145 5.590312 5.870798 4.611275 2.523017 19 H 1.079945 2.503702 4.637721 5.889550 5.602890 16 17 18 19 16 H 0.000000 17 H 2.159333 0.000000 18 H 1.804573 3.787703 0.000000 19 H 3.789982 1.800979 5.144759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3095114 1.1388183 0.9547529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6556923043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000381 0.000091 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) = -0.173805174381E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-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 16 -0.006732086 -0.001852139 0.031056663 2 8 -0.019113869 -0.009522691 -0.002785132 3 8 -0.005775031 -0.000580952 -0.001643516 4 6 0.000566692 0.001435829 -0.000871249 5 6 0.000335269 0.001044189 -0.001093621 6 6 0.015974308 0.002431258 -0.019441920 7 6 0.000834696 -0.000732948 -0.000828827 8 6 0.001476058 0.000984502 0.001321463 9 6 0.017751588 0.007634373 -0.009696421 10 6 -0.001599747 -0.001566208 0.000989677 11 6 -0.000578680 -0.000335646 0.002111667 12 1 0.000943191 0.000050284 -0.001120865 13 1 -0.001676670 0.000912436 0.000951176 14 1 -0.002041246 0.000502880 0.000387662 15 1 0.000328233 0.000204645 -0.000113957 16 1 -0.000689035 -0.000449609 0.000443982 17 1 -0.000467241 -0.000203451 0.000595308 18 1 0.000242631 -0.000047098 -0.000174810 19 1 0.000220937 0.000090346 -0.000087283 ------------------------------------------------------------------- Cartesian Forces: Max 0.031056663 RMS 0.006826502 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 = 0.000008960 at pt 33 Maximum DWI gradient std dev = 0.005886864 at pt 36 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30469 NET REACTION COORDINATE UP TO THIS POINT = 2.43995 # 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 16 0 1.548163 0.121077 -0.342784 2 8 0 0.583372 -0.886653 -1.175466 3 8 0 1.810103 1.513973 -0.621156 4 6 0 -1.465138 0.012469 -0.379602 5 6 0 -0.824910 0.810481 0.696899 6 6 0 0.346181 0.126620 1.322435 7 6 0 0.166822 -1.309049 1.588419 8 6 0 -0.415171 -2.047509 0.622209 9 6 0 -0.752333 -1.302185 -0.628491 10 6 0 -2.463012 0.439487 -1.156494 11 6 0 -1.169314 2.071007 0.985734 12 1 0 0.830327 0.697091 2.123402 13 1 0 0.560851 -1.725865 2.510659 14 1 0 -0.556157 -3.118237 0.655009 15 1 0 -1.169747 -1.913779 -1.448552 16 1 0 -2.926483 1.411534 -1.045029 17 1 0 -1.956085 2.607069 0.475462 18 1 0 -2.891182 -0.144011 -1.958943 19 1 0 -0.681652 2.661639 1.747097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.624715 0.000000 3 O 1.444390 2.752295 0.000000 4 C 3.015482 2.374492 3.611102 0.000000 5 C 2.680987 2.892969 3.029102 1.485116 0.000000 6 C 2.053715 2.706010 2.800957 2.488140 1.493458 7 C 2.771806 2.826834 3.943608 2.877987 2.504146 8 C 3.080366 2.361422 4.379720 2.519835 2.888178 9 C 2.720218 1.501985 3.807476 1.516032 2.495052 10 C 4.105244 3.322569 4.438537 1.334787 2.501215 11 C 3.598870 4.060843 3.430642 2.487817 1.338270 12 H 2.632329 3.667664 3.026525 3.464519 2.188053 13 H 3.539508 3.780516 4.676050 3.934469 3.412199 14 H 3.989600 3.103085 5.355852 3.420232 3.938122 15 H 3.570769 2.050120 4.616662 2.222688 3.484747 16 H 4.709658 4.197351 4.756617 2.129719 2.795029 17 H 4.373722 4.623905 4.072051 2.775628 2.134554 18 H 4.731810 3.638390 5.161459 2.133637 3.497718 19 H 3.974184 4.767813 3.624169 3.486374 2.133126 6 7 8 9 10 6 C 0.000000 7 C 1.471075 0.000000 8 C 2.407657 1.348183 0.000000 9 C 2.655999 2.399913 1.494469 0.000000 10 C 3.759593 4.184250 3.680025 2.497725 0.000000 11 C 2.488119 3.684191 4.202744 3.762715 2.987416 12 H 1.096076 2.179689 3.367146 3.751644 4.655121 13 H 2.211257 1.086057 2.149957 3.429026 5.223074 14 H 3.433478 2.160350 1.080468 2.232465 4.424368 15 H 3.760271 3.372730 2.208013 1.104890 2.701054 16 H 4.238658 4.889290 4.588175 3.502100 1.082639 17 H 3.488614 4.591447 4.905206 4.236744 2.760193 18 H 4.617489 4.826228 4.051701 2.772390 1.080613 19 H 2.768231 4.063429 4.848965 4.621723 4.067191 11 12 13 14 15 11 C 0.000000 12 H 2.679645 0.000000 13 H 4.442420 2.468461 0.000000 14 H 5.235799 4.316855 2.574848 0.000000 15 H 4.669504 4.855491 4.325001 2.500437 0.000000 16 H 2.765239 4.966186 5.886228 5.387708 3.782414 17 H 1.080162 3.758698 5.408448 5.896708 4.975764 18 H 4.067217 5.587720 5.864821 4.596858 2.521094 19 H 1.079970 2.507416 4.623530 5.883483 5.602219 16 17 18 19 16 H 0.000000 17 H 2.163994 0.000000 18 H 1.804496 3.790670 0.000000 19 H 3.794469 1.801170 5.146691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3123845 1.1426894 0.9568034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.9004532326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.210043303152E-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=1.03D-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=8.37D-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 16 -0.005008403 -0.002468897 0.029457573 2 8 -0.011843763 -0.006105271 -0.005208637 3 8 -0.006307006 -0.001217785 -0.001929898 4 6 0.000683888 0.001186250 -0.000898511 5 6 0.001000641 0.001029365 -0.001544169 6 6 0.014019525 0.001966558 -0.017109070 7 6 0.000874874 0.000612298 -0.001077852 8 6 0.000420979 0.001403900 0.000767386 9 6 0.011227916 0.004895257 -0.006802001 10 6 -0.001700881 -0.001676986 0.001085821 11 6 -0.000500828 -0.000621169 0.002401778 12 1 0.000957270 0.000103829 -0.001096175 13 1 -0.001466099 0.000933333 0.000719808 14 1 -0.001770171 0.000551445 0.000394353 15 1 0.000134873 0.000126999 -0.000064060 16 1 -0.000662665 -0.000452555 0.000422227 17 1 -0.000505760 -0.000256530 0.000696386 18 1 0.000203508 -0.000073566 -0.000136260 19 1 0.000242103 0.000063526 -0.000078701 ------------------------------------------------------------------- Cartesian Forces: Max 0.029457573 RMS 0.005734694 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 = 0.000006611 at pt 33 Maximum DWI gradient std dev = 0.006677365 at pt 36 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30430 NET REACTION COORDINATE UP TO THIS POINT = 2.74425 # 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 16 0 1.546146 0.119560 -0.328104 2 8 0 0.574167 -0.891388 -1.181674 3 8 0 1.803258 1.512425 -0.623343 4 6 0 -1.464174 0.013914 -0.380881 5 6 0 -0.823095 0.811912 0.694441 6 6 0 0.364017 0.129283 1.300701 7 6 0 0.167823 -1.307474 1.586482 8 6 0 -0.415222 -2.045047 0.623145 9 6 0 -0.740368 -1.296869 -0.636419 10 6 0 -2.465442 0.437095 -1.154915 11 6 0 -1.169946 2.069913 0.989274 12 1 0 0.845452 0.699126 2.106121 13 1 0 0.539882 -1.711864 2.522398 14 1 0 -0.582901 -3.111384 0.661826 15 1 0 -1.168764 -1.912425 -1.449606 16 1 0 -2.937053 1.404553 -1.038411 17 1 0 -1.964840 2.602645 0.487542 18 1 0 -2.888469 -0.145591 -1.960765 19 1 0 -0.677476 2.662394 1.746127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.641750 0.000000 3 O 1.446840 2.756940 0.000000 4 C 3.012636 2.369741 3.602838 0.000000 5 C 2.671751 2.893679 3.020763 1.484621 0.000000 6 C 2.012592 2.692233 2.772443 2.486627 1.497588 7 C 2.757143 2.828592 3.938249 2.877499 2.503887 8 C 3.072029 2.359490 4.373900 2.519463 2.886808 9 C 2.707300 1.479770 3.789768 1.518996 2.494993 10 C 4.108197 3.317349 4.434040 1.334446 2.501581 11 C 3.593955 4.065003 3.428012 2.488178 1.337834 12 H 2.598522 3.662366 3.004800 3.462523 2.188518 13 H 3.534408 3.794009 4.678445 3.927287 3.401261 14 H 3.993971 3.108967 5.359574 3.410480 3.930777 15 H 3.571760 2.037673 4.609255 2.222661 3.484026 16 H 4.717501 4.197682 4.759672 2.129693 2.796930 17 H 4.376986 4.630454 4.076912 2.776032 2.133803 18 H 4.733043 3.626713 5.152672 2.133094 3.497528 19 H 3.963954 4.771582 3.618129 3.486761 2.133432 6 7 8 9 10 6 C 0.000000 7 C 1.477983 0.000000 8 C 2.407075 1.346096 0.000000 9 C 2.646887 2.401294 1.500664 0.000000 10 C 3.759074 4.182447 3.677762 2.500270 0.000000 11 C 2.493205 3.681444 4.199590 3.763328 2.990310 12 H 1.097817 2.180745 3.364373 3.744375 4.654571 13 H 2.216595 1.085310 2.151836 3.433567 5.212737 14 H 3.436094 2.161636 1.080133 2.236671 4.408652 15 H 3.752623 3.371982 2.209460 1.106213 2.699715 16 H 4.242030 4.887270 4.584773 3.504955 1.082574 17 H 3.493182 4.587478 4.901096 4.238966 2.763670 18 H 4.614259 4.824299 4.049874 2.773748 1.080680 19 H 2.774844 4.062003 4.846635 4.621282 4.069991 11 12 13 14 15 11 C 0.000000 12 H 2.681088 0.000000 13 H 4.424457 2.465671 0.000000 14 H 5.224719 4.318121 2.584769 0.000000 15 H 4.669813 4.849790 4.328570 2.497775 0.000000 16 H 2.770718 4.969210 5.872009 5.369034 3.781306 17 H 1.080461 3.760442 5.387881 5.881348 4.977162 18 H 4.069952 5.585273 5.857095 4.581437 2.518010 19 H 1.079994 2.510642 4.606374 5.875472 5.602057 16 17 18 19 16 H 0.000000 17 H 2.170059 0.000000 18 H 1.804451 3.794746 0.000000 19 H 3.800198 1.801364 5.149206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3159412 1.1460839 0.9588514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1303148187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000472 0.000112 0.000173 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) = -0.239231941612E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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=5.05D-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=2.63D-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=3.02D-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=3.45D-09 Max=3.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002457513 -0.003150303 0.025875527 2 8 -0.005930193 -0.003035185 -0.006421764 3 8 -0.006637049 -0.001778766 -0.002205862 4 6 0.000695859 0.000896535 -0.000920611 5 6 0.001566094 0.001001869 -0.001920500 6 6 0.011117808 0.001670186 -0.013571549 7 6 0.000744556 0.001672954 -0.001345076 8 6 -0.000540477 0.001779374 0.000412264 9 6 0.006045812 0.002694957 -0.004551639 10 6 -0.001772029 -0.001696080 0.001150664 11 6 -0.000417914 -0.000893532 0.002613554 12 1 0.000839595 0.000148034 -0.000927159 13 1 -0.001144126 0.000874204 0.000448028 14 1 -0.001403567 0.000551532 0.000393371 15 1 0.000010544 0.000059133 -0.000039930 16 1 -0.000583215 -0.000418464 0.000366892 17 1 -0.000500492 -0.000293615 0.000764705 18 1 0.000124532 -0.000103510 -0.000070423 19 1 0.000241775 0.000020677 -0.000050493 ------------------------------------------------------------------- Cartesian Forces: Max 0.025875527 RMS 0.004663207 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 = 0.000004267 at pt 33 Maximum DWI gradient std dev = 0.006756217 at pt 36 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30409 NET REACTION COORDINATE UP TO THIS POINT = 3.04834 # 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 16 0 1.545454 0.117156 -0.312317 2 8 0 0.568825 -0.893879 -1.190242 3 8 0 1.794266 1.509813 -0.626525 4 6 0 -1.462959 0.015269 -0.382583 5 6 0 -0.820044 0.813660 0.690783 6 6 0 0.381111 0.132320 1.279997 7 6 0 0.168752 -1.303953 1.583728 8 6 0 -0.416764 -2.041344 0.623757 9 6 0 -0.732388 -1.293186 -0.643322 10 6 0 -2.468650 0.434077 -1.152811 11 6 0 -1.170627 2.068120 0.994080 12 1 0 0.860830 0.702370 2.088857 13 1 0 0.520399 -1.696195 2.531864 14 1 0 -0.609109 -3.102984 0.670099 15 1 0 -1.169028 -1.911796 -1.450822 16 1 0 -2.948537 1.396732 -1.031305 17 1 0 -1.975615 2.596758 0.503649 18 1 0 -2.887013 -0.148244 -1.961482 19 1 0 -0.672423 2.662351 1.745827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.657332 0.000000 3 O 1.449182 2.756305 0.000000 4 C 3.010958 2.367913 3.592031 0.000000 5 C 2.662125 2.895324 3.009078 1.484211 0.000000 6 C 1.972660 2.681492 2.743961 2.485652 1.501389 7 C 2.740409 2.832513 3.929986 2.875623 2.501869 8 C 3.063602 2.361918 4.366071 2.517320 2.884125 9 C 2.699481 1.466876 3.773734 1.521110 2.495260 10 C 4.113380 3.315286 4.427938 1.334191 2.502164 11 C 3.590269 4.070675 3.424714 2.488947 1.337374 12 H 2.564531 3.658656 2.982711 3.461230 2.189139 13 H 3.525386 3.807904 4.677248 3.918778 3.389061 14 H 3.997072 3.119061 5.360536 3.400103 3.922374 15 H 3.575088 2.030811 4.600868 2.222861 3.483730 16 H 4.727601 4.200476 4.761388 2.129841 2.799294 17 H 4.383167 4.639826 4.082983 2.777104 2.133026 18 H 4.736765 3.618508 5.142532 2.132507 3.497446 19 H 3.953853 4.775769 3.611226 3.487422 2.133674 6 7 8 9 10 6 C 0.000000 7 C 1.483317 0.000000 8 C 2.406672 1.344663 0.000000 9 C 2.640285 2.402483 1.504941 0.000000 10 C 3.759089 4.179148 3.673437 2.501524 0.000000 11 C 2.497391 3.675935 4.194419 3.764508 2.994011 12 H 1.099701 2.181618 3.362548 3.739705 4.654656 13 H 2.220369 1.084653 2.153666 3.437107 5.200895 14 H 3.437979 2.162475 1.079918 2.239563 4.392231 15 H 3.746827 3.371591 2.210557 1.106973 2.698323 16 H 4.245869 4.883604 4.579243 3.506780 1.082479 17 H 3.497188 4.580439 4.894530 4.241794 2.768417 18 H 4.611565 4.820983 4.045913 2.773237 1.080774 19 H 2.779926 4.057760 4.842432 4.621461 4.073541 11 12 13 14 15 11 C 0.000000 12 H 2.681535 0.000000 13 H 4.403909 2.462775 0.000000 14 H 5.211582 4.319064 2.592492 0.000000 15 H 4.670898 4.845979 4.331563 2.496146 0.000000 16 H 2.777393 4.972808 5.856269 5.349312 3.780080 17 H 1.080734 3.761251 5.364064 5.863625 4.979718 18 H 4.073524 5.583467 5.847800 4.565583 2.514431 19 H 1.080019 2.511983 4.586676 5.865175 5.602499 16 17 18 19 16 H 0.000000 17 H 2.177779 0.000000 18 H 1.804429 3.800335 0.000000 19 H 3.807223 1.801560 5.152474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3201217 1.1487267 0.9609372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3423312962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000498 0.000110 0.000225 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) = -0.262034530161E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-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=5.29D-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=6.63D-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 16 0.000483423 -0.003775505 0.020684603 2 8 -0.002381881 -0.000873775 -0.006125328 3 8 -0.006638849 -0.002181329 -0.002487778 4 6 0.000656447 0.000652887 -0.000976644 5 6 0.001782278 0.000967992 -0.002099257 6 6 0.007737373 0.001537131 -0.009329503 7 6 0.000454226 0.002225053 -0.001412346 8 6 -0.001172457 0.002046869 0.000158774 9 6 0.003164631 0.001473771 -0.003237482 10 6 -0.001801853 -0.001631306 0.001186543 11 6 -0.000377501 -0.001056804 0.002689910 12 1 0.000604974 0.000173507 -0.000646222 13 1 -0.000787721 0.000724070 0.000214733 14 1 -0.001028950 0.000509369 0.000352098 15 1 -0.000011623 0.000024719 -0.000052544 16 1 -0.000473053 -0.000355882 0.000298080 17 1 -0.000437796 -0.000297016 0.000771111 18 1 0.000019274 -0.000132176 0.000010081 19 1 0.000209058 -0.000031574 0.000001170 ------------------------------------------------------------------- Cartesian Forces: Max 0.020684603 RMS 0.003644190 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 = 0.000002934 at pt 28 Maximum DWI gradient std dev = 0.007038292 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30414 NET REACTION COORDINATE UP TO THIS POINT = 3.35248 # 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 16 0 1.547073 0.113483 -0.296364 2 8 0 0.566426 -0.894151 -1.200084 3 8 0 1.782693 1.505814 -0.631306 4 6 0 -1.461411 0.016652 -0.385012 5 6 0 -0.815984 0.815828 0.685863 6 6 0 0.395839 0.136075 1.262618 7 6 0 0.169179 -1.298609 1.580400 8 6 0 -0.419807 -2.036034 0.623917 9 6 0 -0.726490 -1.290181 -0.650132 10 6 0 -2.472961 0.430301 -1.149977 11 6 0 -1.171534 2.065586 1.000471 12 1 0 0.873738 0.706973 2.074415 13 1 0 0.503635 -1.680344 2.538408 14 1 0 -0.633972 -3.092950 0.679047 15 1 0 -1.168808 -1.911323 -1.453112 16 1 0 -2.960699 1.388258 -1.023702 17 1 0 -1.987856 2.589840 0.523825 18 1 0 -2.888100 -0.152444 -1.960131 19 1 0 -0.667127 2.660823 1.747309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.671438 0.000000 3 O 1.451306 2.750026 0.000000 4 C 3.011347 2.367705 3.578054 0.000000 5 C 2.653696 2.896875 2.994017 1.483925 0.000000 6 C 1.938111 2.674951 2.717811 2.485623 1.504402 7 C 2.723020 2.837690 3.919165 2.872557 2.498317 8 C 3.055479 2.367178 4.355602 2.513244 2.879915 9 C 2.695276 1.459767 3.756852 1.522566 2.495630 10 C 4.121857 3.315804 4.419992 1.333983 2.502900 11 C 3.589333 4.077130 3.421037 2.490326 1.336895 12 H 2.534996 3.657921 2.963996 3.460960 2.189769 13 H 3.513191 3.820781 4.672760 3.909934 3.377010 14 H 3.998699 3.131582 5.357791 3.389174 3.913020 15 H 3.579653 2.027239 4.589503 2.223407 3.483827 16 H 4.740684 4.204892 4.761046 2.130046 2.801802 17 H 4.393265 4.651281 4.089801 2.779286 2.132289 18 H 4.744428 3.614077 5.131462 2.131909 3.497499 19 H 3.945658 4.779813 3.604646 3.488455 2.133736 6 7 8 9 10 6 C 0.000000 7 C 1.486835 0.000000 8 C 2.406506 1.343711 0.000000 9 C 2.636748 2.403658 1.507831 0.000000 10 C 3.759946 4.174326 3.666735 2.502012 0.000000 11 C 2.499678 3.667647 4.186904 3.766129 2.998716 12 H 1.101511 2.182387 3.361739 3.737983 4.655496 13 H 2.222305 1.084141 2.155118 3.439800 5.188365 14 H 3.439138 2.162672 1.079805 2.241708 4.374987 15 H 3.743681 3.371620 2.211471 1.107357 2.697390 16 H 4.249890 4.878191 4.571275 3.507888 1.082365 17 H 3.499825 4.570469 4.885438 4.245443 2.774986 18 H 4.610163 4.816224 4.039515 2.771840 1.080871 19 H 2.781937 4.050230 4.835663 4.621870 4.078054 11 12 13 14 15 11 C 0.000000 12 H 2.679985 0.000000 13 H 4.382172 2.459990 0.000000 14 H 5.196420 4.319683 2.597466 0.000000 15 H 4.672888 4.844679 4.333895 2.495675 0.000000 16 H 2.785169 4.976483 5.840082 5.328624 3.779220 17 H 1.080933 3.760084 5.338590 5.843903 4.983933 18 H 4.078164 5.582794 5.837396 4.548948 2.511312 19 H 1.080046 2.509739 4.565332 5.852195 5.603472 16 17 18 19 16 H 0.000000 17 H 2.187479 0.000000 18 H 1.804420 3.807965 0.000000 19 H 3.815547 1.801742 5.156772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3247653 1.1503177 0.9631177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5380950751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000523 0.000096 0.000305 Rot= 1.000000 0.000052 -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) = -0.279180513868E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=5.75D-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=9.37D-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 16 0.003029518 -0.004099287 0.014810242 2 8 -0.000505230 0.000393841 -0.004779797 3 8 -0.006188346 -0.002420050 -0.002778662 4 6 0.000613708 0.000555518 -0.001057395 5 6 0.001558750 0.000924294 -0.001962759 6 6 0.004549940 0.001419848 -0.005247444 7 6 0.000034273 0.002208342 -0.001147531 8 6 -0.001358992 0.002134653 -0.000092011 9 6 0.001939021 0.001050812 -0.002501424 10 6 -0.001785357 -0.001497247 0.001192301 11 6 -0.000427515 -0.001045870 0.002584905 12 1 0.000332170 0.000172529 -0.000348225 13 1 -0.000489435 0.000509249 0.000069391 14 1 -0.000701520 0.000441928 0.000254113 15 1 0.000032636 0.000026515 -0.000086324 16 1 -0.000365889 -0.000285158 0.000238799 17 1 -0.000323774 -0.000256272 0.000694109 18 1 -0.000083041 -0.000152135 0.000084295 19 1 0.000139083 -0.000081509 0.000073419 ------------------------------------------------------------------- Cartesian Forces: Max 0.014810242 RMS 0.002716762 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.008019966 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30383 NET REACTION COORDINATE UP TO THIS POINT = 3.65631 # 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 16 0 1.551719 0.108347 -0.281494 2 8 0 0.566691 -0.892392 -1.209696 3 8 0 1.768621 1.500066 -0.638571 4 6 0 -1.459377 0.018509 -0.388498 5 6 0 -0.811639 0.818507 0.680145 6 6 0 0.406737 0.140549 1.250595 7 6 0 0.168350 -1.292086 1.577284 8 6 0 -0.423936 -2.028973 0.623245 9 6 0 -0.721013 -1.286673 -0.657413 10 6 0 -2.478770 0.425707 -1.146164 11 6 0 -1.173094 2.062515 1.008602 12 1 0 0.881844 0.712694 2.065087 13 1 0 0.489468 -1.666533 2.542319 14 1 0 -0.656473 -3.081478 0.686645 15 1 0 -1.166351 -1.909933 -1.457379 16 1 0 -2.973772 1.379178 -1.015225 17 1 0 -2.000209 2.583085 0.546607 18 1 0 -2.892900 -0.158570 -1.955832 19 1 0 -0.663222 2.657103 1.752284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.683246 0.000000 3 O 1.453077 2.737640 0.000000 4 C 3.014337 2.368346 3.560551 0.000000 5 C 2.648498 2.898011 2.976789 1.483765 0.000000 6 C 1.912934 2.673123 2.696657 2.486745 1.506480 7 C 2.707393 2.843535 3.907299 2.869050 2.493960 8 C 3.047934 2.373359 4.342073 2.507577 2.874316 9 C 2.693085 1.455561 3.736917 1.523482 2.495808 10 C 4.134395 3.319075 4.410468 1.333803 2.503801 11 C 3.592733 4.084015 3.418071 2.492350 1.336447 12 H 2.514042 3.660577 2.952302 3.461689 2.190239 13 H 3.500356 3.831824 4.667080 3.902185 3.366897 14 H 3.998549 3.143937 5.350497 3.377944 3.903076 15 H 3.583862 2.024888 4.573029 2.224244 3.484138 16 H 4.757462 4.211024 4.758862 2.130164 2.804184 17 H 4.407525 4.663959 4.096542 2.782799 2.131728 18 H 4.757026 3.614414 5.120159 2.131404 3.497814 19 H 3.941875 4.783819 3.601220 3.489841 2.133529 6 7 8 9 10 6 C 0.000000 7 C 1.488622 0.000000 8 C 2.406327 1.343128 0.000000 9 C 2.636148 2.405174 1.509751 0.000000 10 C 3.761904 4.168360 3.657677 2.502166 0.000000 11 C 2.499677 3.657351 4.177321 3.767897 3.004488 12 H 1.102939 2.183156 3.361652 3.738800 4.657062 13 H 2.222823 1.083799 2.156041 3.442069 5.176178 14 H 3.439464 2.162290 1.079751 2.243207 4.356639 15 H 3.743288 3.372290 2.212318 1.107576 2.697131 16 H 4.253937 4.871311 4.560892 3.508520 1.082256 17 H 3.500710 4.558715 4.874585 4.249828 2.783662 18 H 4.610667 4.810303 4.030612 2.770488 1.080947 19 H 2.780207 4.039583 4.826105 4.622050 4.083668 11 12 13 14 15 11 C 0.000000 12 H 2.675995 0.000000 13 H 4.361445 2.458136 0.000000 14 H 5.179887 4.319985 2.599765 0.000000 15 H 4.675624 4.845724 4.335731 2.495863 0.000000 16 H 2.793791 4.979789 5.824646 5.306947 3.778958 17 H 1.080995 3.756378 5.314190 5.823445 4.989839 18 H 4.083971 5.583510 5.826468 4.530749 2.509323 19 H 1.080077 2.503159 4.543862 5.836690 5.604721 16 17 18 19 16 H 0.000000 17 H 2.199213 0.000000 18 H 1.804425 3.817823 0.000000 19 H 3.825028 1.801852 5.162325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3295695 1.1504685 0.9653108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7085186479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000563 0.000070 0.000399 Rot= 1.000000 0.000011 -0.000078 -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) = -0.291720106956E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=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=6.18D-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=2.28D-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= 57 RMS=2.97D-07 Max=1.93D-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=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004315544 -0.003854277 0.009586303 2 8 0.000626285 0.000913170 -0.003092946 3 8 -0.005239357 -0.002499346 -0.003019123 4 6 0.000558056 0.000629076 -0.001085154 5 6 0.001063253 0.000866121 -0.001507777 6 6 0.002226726 0.001174940 -0.002301061 7 6 -0.000433849 0.001771278 -0.000666451 8 6 -0.001176071 0.001973744 -0.000343285 9 6 0.001457494 0.001041596 -0.001958635 10 6 -0.001704572 -0.001296981 0.001174426 11 6 -0.000558693 -0.000882829 0.002301571 12 1 0.000124140 0.000140275 -0.000136233 13 1 -0.000309700 0.000296389 0.000016632 14 1 -0.000441515 0.000348977 0.000124427 15 1 0.000082712 0.000052173 -0.000113117 16 1 -0.000288120 -0.000226123 0.000200509 17 1 -0.000200839 -0.000181471 0.000538964 18 1 -0.000146157 -0.000154237 0.000132347 19 1 0.000044662 -0.000112477 0.000148603 ------------------------------------------------------------------- Cartesian Forces: Max 0.009586303 RMS 0.001993197 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 = 0.000000999 at pt 33 Maximum DWI gradient std dev = 0.008717426 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30334 NET REACTION COORDINATE UP TO THIS POINT = 3.95964 # 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 16 0 1.558860 0.102293 -0.268801 2 8 0 0.570039 -0.889412 -1.217403 3 8 0 1.753488 1.492538 -0.648966 4 6 0 -1.456805 0.021455 -0.392938 5 6 0 -0.807913 0.821686 0.674773 6 6 0 0.413440 0.145100 1.244113 7 6 0 0.165441 -1.285545 1.575225 8 6 0 -0.428340 -2.020838 0.621319 9 6 0 -0.715128 -1.281786 -0.665017 10 6 0 -2.486126 0.420570 -1.141198 11 6 0 -1.175845 2.059388 1.018083 12 1 0 0.885092 0.718415 2.060945 13 1 0 0.476052 -1.656414 2.544852 14 1 0 -0.675060 -3.069721 0.690386 15 1 0 -1.161044 -1.906407 -1.463842 16 1 0 -2.988282 1.369500 -1.005310 17 1 0 -2.011065 2.577842 0.568644 18 1 0 -2.901228 -0.166315 -1.948544 19 1 0 -0.663035 2.651224 1.761990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.691476 0.000000 3 O 1.454368 2.719807 0.000000 4 C 3.019301 2.370131 3.540567 0.000000 5 C 2.647540 2.899472 2.960253 1.483725 0.000000 6 C 1.898085 2.674659 2.682361 2.488582 1.507852 7 C 2.695949 2.849455 3.897007 2.865937 2.489710 8 C 3.041210 2.378610 4.326408 2.501484 2.868253 9 C 2.691409 1.452840 3.713649 1.523991 2.495645 10 C 4.150215 3.325959 4.400651 1.333674 2.505004 11 C 3.600681 4.091568 3.417800 2.494613 1.336092 12 H 2.502256 3.664960 2.949066 3.462915 2.190525 13 H 3.490296 3.840793 4.663498 3.896382 3.359574 14 H 3.996512 3.153361 5.339093 3.367505 3.893706 15 H 3.586206 2.022786 4.550972 2.225075 3.484375 16 H 4.777526 4.220109 4.756731 2.130175 2.806562 17 H 4.424254 4.676956 4.102721 2.786927 2.131414 18 H 4.773476 3.620378 5.109508 2.131085 3.498558 19 H 3.944360 4.788878 3.604836 3.491342 2.133128 6 7 8 9 10 6 C 0.000000 7 C 1.489257 0.000000 8 C 2.405775 1.342820 0.000000 9 C 2.637128 2.407094 1.510996 0.000000 10 C 3.764714 4.161800 3.647111 2.502238 0.000000 11 C 2.498282 3.646647 4.167065 3.769421 3.010823 12 H 1.103794 2.183960 3.361716 3.740639 4.659135 13 H 2.222903 1.083605 2.156550 3.444201 5.164816 14 H 3.438971 2.161635 1.079721 2.243978 4.337832 15 H 3.744423 3.373568 2.213109 1.107752 2.697176 16 H 4.258024 4.863578 4.549024 3.508895 1.082172 17 H 3.500388 4.547103 4.863708 4.254186 2.793397 18 H 4.612706 4.803548 4.019780 2.769612 1.080996 19 H 2.776266 4.027332 4.815015 4.621865 4.089985 11 12 13 14 15 11 C 0.000000 12 H 2.670811 0.000000 13 H 4.343613 2.457904 0.000000 14 H 5.163907 4.320010 2.600297 0.000000 15 H 4.678429 4.847730 4.337305 2.496033 0.000000 16 H 2.802676 4.982856 5.810457 5.285174 3.778970 17 H 1.080918 3.751288 5.293399 5.804714 4.996201 18 H 4.090425 5.585246 5.815240 4.511047 2.508205 19 H 1.080111 2.494358 4.523951 5.820455 5.605890 16 17 18 19 16 H 0.000000 17 H 2.211870 0.000000 18 H 1.804438 3.828710 0.000000 19 H 3.835040 1.801845 5.168761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3341647 1.1490674 0.9672571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8388677024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000610 0.000035 0.000463 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) = -0.301018337361E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-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 16 0.004171310 -0.003037721 0.005988884 2 8 0.001327515 0.000830587 -0.001666684 3 8 -0.003966572 -0.002394326 -0.003103074 4 6 0.000477580 0.000750878 -0.000990361 5 6 0.000603656 0.000789124 -0.000940939 6 6 0.000963835 0.000836541 -0.000818506 7 6 -0.000796536 0.001227016 -0.000272960 8 6 -0.000864895 0.001598370 -0.000530272 9 6 0.001217904 0.001099054 -0.001507709 10 6 -0.001519419 -0.001053443 0.001155918 11 6 -0.000684346 -0.000667782 0.001928346 12 1 0.000025176 0.000090491 -0.000036417 13 1 -0.000239287 0.000154308 0.000011746 14 1 -0.000263317 0.000241113 0.000015587 15 1 0.000103724 0.000080643 -0.000119676 16 1 -0.000238906 -0.000187886 0.000182592 17 1 -0.000124384 -0.000106048 0.000363046 18 1 -0.000153057 -0.000134892 0.000147908 19 1 -0.000039979 -0.000116026 0.000192573 ------------------------------------------------------------------- Cartesian Forces: Max 0.005988884 RMS 0.001484213 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008810470 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30354 NET REACTION COORDINATE UP TO THIS POINT = 4.26319 # 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 16 0 1.566949 0.096427 -0.258247 2 8 0 0.576511 -0.886689 -1.222405 3 8 0 1.739354 1.483682 -0.662486 4 6 0 -1.453720 0.025673 -0.397746 5 6 0 -0.805149 0.825303 0.670679 6 6 0 0.417037 0.149105 1.241225 7 6 0 0.160203 -1.279819 1.574149 8 6 0 -0.432537 -2.012773 0.618004 9 6 0 -0.708667 -1.275471 -0.672688 10 6 0 -2.494512 0.415339 -1.134915 11 6 0 -1.180066 2.056571 1.028298 12 1 0 0.885521 0.722886 2.060098 13 1 0 0.461080 -1.649526 2.547157 14 1 0 -0.689560 -3.059006 0.689458 15 1 0 -1.153728 -1.900266 -1.472085 16 1 0 -3.004496 1.359170 -0.993222 17 1 0 -2.020337 2.574213 0.587680 18 1 0 -2.911398 -0.174657 -1.939109 19 1 0 -0.667621 2.644181 1.775838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.696197 0.000000 3 O 1.455201 2.698957 0.000000 4 C 3.024716 2.373669 3.520170 0.000000 5 C 2.649719 2.902355 2.947081 1.483774 0.000000 6 C 1.890367 2.677270 2.674646 2.490220 1.508809 7 C 2.688989 2.854572 3.890140 2.863115 2.485900 8 C 3.035536 2.381879 4.310680 2.495962 2.862916 9 C 2.689292 1.450870 3.688609 1.524360 2.495434 10 C 4.167219 3.336781 4.392057 1.333606 2.506429 11 C 3.611573 4.100489 3.421983 2.496605 1.335843 12 H 2.496301 3.668930 2.953016 3.463979 2.190739 13 H 3.484478 3.847706 4.663988 3.891684 3.353995 14 H 3.993336 3.158658 5.325729 3.358749 3.886073 15 H 3.586400 2.020744 4.525094 2.225632 3.484490 16 H 4.799252 4.233204 4.756995 2.130190 2.809040 17 H 4.441130 4.690188 4.109434 2.790551 2.131256 18 H 4.791073 3.631276 5.099937 2.130905 3.499600 19 H 3.952450 4.796287 3.617418 3.492707 2.132747 6 7 8 9 10 6 C 0.000000 7 C 1.489505 0.000000 8 C 2.404973 1.342675 0.000000 9 C 2.638122 2.408989 1.511869 0.000000 10 C 3.767498 4.154528 3.635959 2.502346 0.000000 11 C 2.496899 3.636725 4.157727 3.770686 3.016770 12 H 1.104199 2.184733 3.361657 3.742056 4.661257 13 H 2.223167 1.083492 2.156879 3.446102 5.153333 14 H 3.438165 2.161084 1.079709 2.244282 4.319405 15 H 3.745567 3.375043 2.213876 1.107919 2.696926 16 H 4.261912 4.854995 4.536631 3.509260 1.082117 17 H 3.499866 4.536676 4.854118 4.257824 2.802304 18 H 4.614957 4.795738 4.007774 2.769051 1.081026 19 H 2.772670 4.015439 4.804483 4.621756 4.096065 11 12 13 14 15 11 C 0.000000 12 H 2.666454 0.000000 13 H 4.328446 2.458804 0.000000 14 H 5.150197 4.319981 2.600317 0.000000 15 H 4.680723 4.849307 4.338753 2.496077 0.000000 16 H 2.810953 4.985965 5.796270 5.264087 3.778700 17 H 1.080811 3.746923 5.276073 5.789168 5.001459 18 H 4.096510 5.587113 5.803053 4.490590 2.507038 19 H 1.080139 2.486851 4.506087 5.805777 5.606898 16 17 18 19 16 H 0.000000 17 H 2.223544 0.000000 18 H 1.804438 3.838611 0.000000 19 H 3.844467 1.801792 5.175057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3383914 1.1465147 0.9687238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9263411525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000662 0.000002 0.000486 Rot= 1.000000 -0.000089 -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) = -0.308123652006E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=8.71D-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 16 0.003306598 -0.001988253 0.003862054 2 8 0.001607520 0.000435307 -0.000732250 3 8 -0.002684494 -0.002113274 -0.002965285 4 6 0.000392208 0.000773358 -0.000804793 5 6 0.000313699 0.000694211 -0.000491515 6 6 0.000386762 0.000548100 -0.000257337 7 6 -0.000955626 0.000795062 -0.000117587 8 6 -0.000631342 0.001166621 -0.000609971 9 6 0.001018805 0.001031791 -0.001165708 10 6 -0.001231504 -0.000809346 0.001133864 11 6 -0.000737951 -0.000484180 0.001560698 12 1 -0.000005387 0.000047634 0.000000679 13 1 -0.000213083 0.000084670 0.000007451 14 1 -0.000160678 0.000153377 -0.000043438 15 1 0.000098085 0.000094468 -0.000111672 16 1 -0.000194282 -0.000164384 0.000174720 17 1 -0.000093146 -0.000059269 0.000232150 18 1 -0.000126200 -0.000102867 0.000139932 19 1 -0.000089983 -0.000103026 0.000188007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862054 RMS 0.001112435 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009949920 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30405 NET REACTION COORDINATE UP TO THIS POINT = 4.56723 # 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 16 0 1.574829 0.091637 -0.249179 2 8 0 0.585490 -0.885462 -1.224886 3 8 0 1.727652 1.474130 -0.678632 4 6 0 -1.450145 0.030748 -0.402384 5 6 0 -0.803216 0.829261 0.668000 6 6 0 0.418739 0.152520 1.240057 7 6 0 0.153035 -1.275021 1.573288 8 6 0 -0.436749 -2.005460 0.613486 9 6 0 -0.701843 -1.268351 -0.680425 10 6 0 -2.503222 0.410325 -1.127202 11 6 0 -1.185737 2.054073 1.038885 12 1 0 0.884698 0.725696 2.061018 13 1 0 0.443908 -1.644614 2.549282 14 1 0 -0.701451 -3.049765 0.684949 15 1 0 -1.145580 -1.892000 -1.481667 16 1 0 -3.021834 1.348305 -0.978386 17 1 0 -2.029182 2.571313 0.604063 18 1 0 -2.921950 -0.182551 -1.928342 19 1 0 -0.676263 2.636940 1.792152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.698681 0.000000 3 O 1.455703 2.677798 0.000000 4 C 3.029463 2.379026 3.501151 0.000000 5 C 2.653376 2.907198 2.938463 1.483867 0.000000 6 C 1.886286 2.679768 2.672316 2.491017 1.509438 7 C 2.685263 2.858068 3.886951 2.859807 2.482331 8 C 3.031246 2.383062 4.296714 2.491006 2.858832 9 C 2.686778 1.449231 3.663831 1.524770 2.495698 10 C 4.183657 3.350933 4.385566 1.333570 2.507644 11 C 3.623670 4.111298 3.431331 2.498202 1.335680 12 H 2.493054 3.671855 2.962499 3.464505 2.190954 13 H 3.482088 3.852364 4.668404 3.886722 3.348821 14 H 3.990295 3.160364 5.312770 3.351477 3.880398 15 H 3.585312 2.018826 4.497906 2.225887 3.484759 16 H 4.820816 4.250090 4.760599 2.130244 2.811095 17 H 4.457097 4.704345 4.118606 2.793329 2.131156 18 H 4.807888 3.645692 5.091677 2.130787 3.500541 19 H 3.963965 4.806439 3.638092 3.493869 2.132496 6 7 8 9 10 6 C 0.000000 7 C 1.489804 0.000000 8 C 2.404439 1.342611 0.000000 9 C 2.638718 2.410411 1.512551 0.000000 10 C 3.769381 4.145930 3.624407 2.502505 0.000000 11 C 2.496140 3.627777 4.149911 3.772093 3.021524 12 H 1.104366 2.185425 3.361664 3.742839 4.662854 13 H 2.223600 1.083407 2.157098 3.447511 5.140514 14 H 3.437674 2.160789 1.079697 2.244478 4.301452 15 H 3.746323 3.376360 2.214719 1.108074 2.696208 16 H 4.264848 4.844860 4.523767 3.509705 1.082086 17 H 3.499624 4.527224 4.845905 4.260841 2.809246 18 H 4.616408 4.786484 3.995011 2.768598 1.081046 19 H 2.770592 4.004882 4.795675 4.622293 4.101003 11 12 13 14 15 11 C 0.000000 12 H 2.663840 0.000000 13 H 4.314780 2.459892 0.000000 14 H 5.138965 4.320132 2.600392 0.000000 15 H 4.682551 4.850255 4.340072 2.496376 0.000000 16 H 2.817578 4.988648 5.780430 5.243460 3.777988 17 H 1.080745 3.744292 5.260618 5.776325 5.005216 18 H 4.101385 5.588423 5.789279 4.469991 2.505439 19 H 1.080143 2.482286 4.489960 5.793544 5.607981 16 17 18 19 16 H 0.000000 17 H 2.232767 0.000000 18 H 1.804415 3.846281 0.000000 19 H 3.852034 1.801736 5.180224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3422774 1.1432887 0.9695990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9757494742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000716 -0.000020 0.000493 Rot= 1.000000 -0.000126 -0.000055 -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) = -0.313604498069E-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=8.71D-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=8.01D-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 16 0.002374992 -0.001053121 0.002573504 2 8 0.001550935 0.000038473 -0.000201784 3 8 -0.001617509 -0.001734130 -0.002605375 4 6 0.000302740 0.000680776 -0.000609381 5 6 0.000147239 0.000582934 -0.000217931 6 6 0.000131423 0.000361632 -0.000075496 7 6 -0.000922262 0.000507264 -0.000113465 8 6 -0.000508009 0.000803937 -0.000584016 9 6 0.000806377 0.000846290 -0.000901659 10 6 -0.000908321 -0.000591215 0.001063779 11 6 -0.000713883 -0.000364282 0.001228480 12 1 -0.000012769 0.000020511 0.000012944 13 1 -0.000184006 0.000052491 -0.000004789 14 1 -0.000107754 0.000098441 -0.000060470 15 1 0.000081331 0.000090891 -0.000095879 16 1 -0.000142481 -0.000144812 0.000162771 17 1 -0.000078457 -0.000039797 0.000154806 18 1 -0.000094244 -0.000069964 0.000120287 19 1 -0.000105342 -0.000086320 0.000153675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605375 RMS 0.000826964 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012708965 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30437 NET REACTION COORDINATE UP TO THIS POINT = 4.87160 # 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 16 0 1.582106 0.088273 -0.241134 2 8 0 0.596145 -0.886176 -1.225293 3 8 0 1.718982 1.464400 -0.696611 4 6 0 -1.446210 0.036134 -0.406668 5 6 0 -0.801943 0.833383 0.666409 6 6 0 0.419330 0.155587 1.239537 7 6 0 0.144645 -1.270928 1.572011 8 6 0 -0.441453 -1.998981 0.608180 9 6 0 -0.694997 -1.261083 -0.688241 10 6 0 -2.511793 0.405677 -1.118207 11 6 0 -1.192734 2.051630 1.049729 12 1 0 0.883242 0.727133 2.062873 13 1 0 0.425414 -1.640800 2.550776 14 1 0 -0.712527 -3.041698 0.678506 15 1 0 -1.137303 -1.882468 -1.492206 16 1 0 -3.039302 1.337274 -0.960899 17 1 0 -2.038659 2.568260 0.619090 18 1 0 -2.932411 -0.189399 -1.916733 19 1 0 -0.687774 2.629776 1.809610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.700071 0.000000 3 O 1.455994 2.658096 0.000000 4 C 3.033285 2.385795 3.484602 0.000000 5 C 2.657539 2.913772 2.934462 1.483975 0.000000 6 C 1.883870 2.681776 2.674090 2.490883 1.509765 7 C 2.683509 2.859510 3.886798 2.855591 2.478764 8 C 3.028656 2.382555 4.285436 2.486190 2.855806 9 C 2.684374 1.447767 3.640827 1.525245 2.496658 10 C 4.198811 3.367437 4.381564 1.333536 2.508261 11 C 3.636047 4.123896 3.445669 2.499513 1.335581 12 H 2.490984 3.673857 2.976033 3.464456 2.191175 13 H 3.481723 3.854518 4.675586 3.880922 3.343476 14 H 3.988459 3.159644 5.301708 3.344988 3.876132 15 H 3.583880 2.017098 4.471338 2.225949 3.485389 16 H 4.841020 4.269673 4.767313 2.130277 2.812083 17 H 4.472165 4.719859 4.131519 2.795503 2.131080 18 H 4.823443 3.662553 5.085195 2.130717 3.501086 19 H 3.977077 4.818818 3.664931 3.494867 2.132363 6 7 8 9 10 6 C 0.000000 7 C 1.490280 0.000000 8 C 2.404521 1.342589 0.000000 9 C 2.639129 2.411190 1.513104 0.000000 10 C 3.770011 4.135812 3.612353 2.502739 0.000000 11 C 2.495948 3.619496 4.143288 3.773903 3.024736 12 H 1.104429 2.186028 3.361941 3.743323 4.663568 13 H 2.224048 1.083336 2.157182 3.448295 5.126079 14 H 3.437803 2.160723 1.079670 2.244749 4.283682 15 H 3.746891 3.377396 2.215717 1.108204 2.695312 16 H 4.266197 4.832791 4.510146 3.510208 1.082074 17 H 3.499665 4.518212 4.838479 4.263614 2.814040 18 H 4.616841 4.775910 3.981789 2.768342 1.081054 19 H 2.769887 3.995606 4.788476 4.623645 4.104361 11 12 13 14 15 11 C 0.000000 12 H 2.662786 0.000000 13 H 4.301812 2.460644 0.000000 14 H 5.129366 4.320537 2.600542 0.000000 15 H 4.684190 4.850898 4.341220 2.497247 0.000000 16 H 2.821833 4.990172 5.762382 5.222731 3.777118 17 H 1.080715 3.743229 5.245880 5.764875 5.007893 18 H 4.104703 5.588963 5.774097 4.449580 2.503820 19 H 1.080119 2.480379 4.475080 5.783220 5.609315 16 17 18 19 16 H 0.000000 17 H 2.238968 0.000000 18 H 1.804376 3.851477 0.000000 19 H 3.856937 1.801670 5.183799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459449 1.1396502 0.9698556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9929186194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.317754003331E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=7.68D-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 16 0.001618680 -0.000397547 0.001678677 2 8 0.001284268 -0.000199013 0.000070462 3 8 -0.000840370 -0.001334332 -0.002068113 4 6 0.000197260 0.000534990 -0.000449400 5 6 0.000048241 0.000461122 -0.000078148 6 6 0.000027067 0.000244784 -0.000033207 7 6 -0.000757461 0.000326006 -0.000136280 8 6 -0.000433414 0.000539689 -0.000479898 9 6 0.000589447 0.000622457 -0.000667496 10 6 -0.000612700 -0.000408375 0.000911634 11 6 -0.000627824 -0.000303538 0.000928434 12 1 -0.000013070 0.000006706 0.000013159 13 1 -0.000143232 0.000035982 -0.000016094 14 1 -0.000079361 0.000066588 -0.000053903 15 1 0.000063294 0.000076241 -0.000074550 16 1 -0.000089595 -0.000123434 0.000138308 17 1 -0.000065945 -0.000033627 0.000108342 18 1 -0.000067175 -0.000042987 0.000095808 19 1 -0.000098113 -0.000071712 0.000112264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068113 RMS 0.000597182 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017041098 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30460 NET REACTION COORDINATE UP TO THIS POINT = 5.17621 # 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 16 0 1.588877 0.086217 -0.233967 2 8 0 0.607709 -0.888632 -1.224026 3 8 0 1.713439 1.454773 -0.715544 4 6 0 -1.442165 0.041518 -0.410706 5 6 0 -0.801217 0.837472 0.665467 6 6 0 0.419362 0.158555 1.239021 7 6 0 0.135731 -1.267198 1.570128 8 6 0 -0.446993 -1.993052 0.602595 9 6 0 -0.688419 -1.253998 -0.696012 10 6 0 -2.520105 0.401422 -1.108365 11 6 0 -1.201053 2.048818 1.060943 12 1 0 0.881490 0.727796 2.064979 13 1 0 0.406762 -1.637449 2.551421 14 1 0 -0.724133 -3.034215 0.671547 15 1 0 -1.129151 -1.872398 -1.503271 16 1 0 -3.056242 1.326415 -0.941528 17 1 0 -2.049492 2.564350 0.633970 18 1 0 -2.942840 -0.195140 -1.904656 19 1 0 -0.701451 2.622363 1.827762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.700953 0.000000 3 O 1.456152 2.640595 0.000000 4 C 3.036520 2.393460 3.471031 0.000000 5 C 2.661938 2.921419 2.934578 1.484084 0.000000 6 C 1.882204 2.683034 2.678645 2.490096 1.509869 7 C 2.682932 2.858911 3.888777 2.850648 2.475059 8 C 3.027865 2.380900 4.276969 2.481254 2.853296 9 C 2.682487 1.446457 3.620324 1.525744 2.498118 10 C 4.212797 3.385386 4.380269 1.333496 2.508225 11 C 3.648603 4.137791 3.464543 2.500627 1.335525 12 H 2.489412 3.674963 2.991980 3.464010 2.191384 13 H 3.482356 3.854232 4.684261 3.874488 3.337854 14 H 3.988366 3.157614 5.293089 3.338709 3.872459 15 H 3.582595 2.015553 4.446448 2.225927 3.486311 16 H 4.859615 4.290778 4.776756 2.130252 2.811873 17 H 4.486891 4.736660 4.148734 2.797298 2.131030 18 H 4.838060 3.681112 5.081057 2.130708 3.501195 19 H 3.991036 4.832639 3.696400 3.495735 2.132304 6 7 8 9 10 6 C 0.000000 7 C 1.490922 0.000000 8 C 2.405207 1.342591 0.000000 9 C 2.639477 2.411387 1.513562 0.000000 10 C 3.769571 4.124570 3.599817 2.503103 0.000000 11 C 2.496107 3.611401 4.137077 3.776013 3.026501 12 H 1.104448 2.186558 3.362506 3.743687 4.663419 13 H 2.224451 1.083272 2.157144 3.448518 5.110536 14 H 3.438515 2.160825 1.079621 2.245143 4.265818 15 H 3.747376 3.378161 2.216883 1.108301 2.694617 16 H 4.265971 4.819121 4.495704 3.510754 1.082076 17 H 3.499882 4.509141 4.831036 4.266281 2.816996 18 H 4.616514 4.764560 3.968381 2.768468 1.081050 19 H 2.770052 3.986970 4.782033 4.625558 4.106206 11 12 13 14 15 11 C 0.000000 12 H 2.662738 0.000000 13 H 4.288957 2.460970 0.000000 14 H 5.120186 4.321158 2.600731 0.000000 15 H 4.685755 4.851401 4.342206 2.498738 0.000000 16 H 2.823735 4.990306 5.742610 5.201522 3.776458 17 H 1.080707 3.743176 5.231148 5.753427 5.009946 18 H 4.106573 5.588856 5.758186 4.429428 2.502753 19 H 1.080078 2.480193 4.460696 5.773580 5.610846 16 17 18 19 16 H 0.000000 17 H 2.242370 0.000000 18 H 1.804329 3.854540 0.000000 19 H 3.859208 1.801588 5.185855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3495873 1.1356231 0.9695181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9833907919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.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) = -0.320723285631E-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=1.27D-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=3.60D-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 16 0.001040327 -0.000032211 0.000977565 2 8 0.000902181 -0.000260958 0.000171783 3 8 -0.000328937 -0.000951923 -0.001421491 4 6 0.000079574 0.000383637 -0.000324805 5 6 -0.000012295 0.000345118 -0.000015144 6 6 -0.000001705 0.000164337 -0.000038258 7 6 -0.000527098 0.000212748 -0.000127256 8 6 -0.000347678 0.000352116 -0.000333071 9 6 0.000384284 0.000409269 -0.000441703 10 6 -0.000358258 -0.000262038 0.000682908 11 6 -0.000495341 -0.000276460 0.000652328 12 1 -0.000009757 0.000001940 0.000007068 13 1 -0.000097122 0.000026764 -0.000020964 14 1 -0.000058205 0.000047124 -0.000037630 15 1 0.000046063 0.000056266 -0.000049250 16 1 -0.000042251 -0.000099886 0.000101172 17 1 -0.000051143 -0.000031893 0.000075632 18 1 -0.000043368 -0.000023770 0.000068988 19 1 -0.000079273 -0.000060180 0.000072127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421491 RMS 0.000399290 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024197989 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30476 NET REACTION COORDINATE UP TO THIS POINT = 5.48097 # 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 16 0 1.595412 0.085037 -0.227799 2 8 0 0.619439 -0.892339 -1.221533 3 8 0 1.711213 1.445307 -0.734585 4 6 0 -1.438302 0.046831 -0.414705 5 6 0 -0.801032 0.841411 0.664815 6 6 0 0.419297 0.161756 1.237997 7 6 0 0.126869 -1.263319 1.567781 8 6 0 -0.453443 -1.987202 0.597298 9 6 0 -0.682343 -1.247184 -0.703492 10 6 0 -2.528141 0.397515 -1.098360 11 6 0 -1.211113 2.045052 1.073028 12 1 0 0.879864 0.728529 2.066530 13 1 0 0.388858 -1.633771 2.551383 14 1 0 -0.736956 -3.026644 0.665246 15 1 0 -1.121292 -1.862370 -1.514260 16 1 0 -3.072348 1.315936 -0.921578 17 1 0 -2.062685 2.558740 0.650081 18 1 0 -2.953203 -0.200078 -1.892618 19 1 0 -0.717448 2.613995 1.847024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701556 0.000000 3 O 1.456220 2.625581 0.000000 4 C 3.039706 2.401522 3.460853 0.000000 5 C 2.666798 2.929494 2.938433 1.484194 0.000000 6 C 1.880875 2.683367 2.684703 2.489037 1.509858 7 C 2.683056 2.856663 3.892003 2.845435 2.471080 8 C 3.028658 2.378643 4.271038 2.476163 2.850689 9 C 2.681281 1.445309 3.602719 1.526219 2.499715 10 C 4.226016 3.403845 4.382046 1.333460 2.507735 11 C 3.662021 4.152613 3.488144 2.501570 1.335498 12 H 2.487979 3.675104 3.008514 3.463399 2.191565 13 H 3.483379 3.851984 4.693285 3.867895 3.331891 14 H 3.989992 3.155155 5.286909 3.332330 3.868585 15 H 3.581599 2.014148 4.423991 2.225884 3.487314 16 H 4.876929 4.312279 4.788962 2.130178 2.810817 17 H 4.502395 4.754647 4.171252 2.798805 2.131010 18 H 4.852094 3.700453 5.079873 2.130755 3.501000 19 H 4.006225 4.847441 3.732148 3.496481 2.132290 6 7 8 9 10 6 C 0.000000 7 C 1.491680 0.000000 8 C 2.406281 1.342612 0.000000 9 C 2.639716 2.411175 1.513960 0.000000 10 C 3.768493 4.112877 3.586991 2.503582 0.000000 11 C 2.496449 3.602818 4.130309 3.778152 3.027188 12 H 1.104455 2.187055 3.363264 3.743922 4.662681 13 H 2.224820 1.083210 2.157043 3.448351 5.094667 14 H 3.439601 2.161036 1.079554 2.245641 4.247766 15 H 3.747721 3.378719 2.218170 1.108366 2.694304 16 H 4.264679 4.804629 4.480666 3.511306 1.082086 17 H 3.500202 4.499384 4.822658 4.268788 2.818614 18 H 4.615780 4.753071 3.955033 2.768981 1.081037 19 H 2.770665 3.977992 4.775200 4.627641 4.106907 11 12 13 14 15 11 C 0.000000 12 H 2.663168 0.000000 13 H 4.275416 2.461022 0.000000 14 H 5.110109 4.321924 2.600973 0.000000 15 H 4.687224 4.851745 4.343070 2.500699 0.000000 16 H 2.823873 4.989370 5.722078 5.179775 3.776178 17 H 1.080710 3.743607 5.215569 5.740583 5.011666 18 H 4.107376 5.588342 5.742298 4.409523 2.502452 19 H 1.080033 2.480840 4.445622 5.763141 5.612411 16 17 18 19 16 H 0.000000 17 H 2.243678 0.000000 18 H 1.804277 3.856088 0.000000 19 H 3.859491 1.801497 5.186765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534256 1.1310170 0.9686292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9498755700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000854 -0.000051 0.000539 Rot= 1.000000 -0.000180 -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) = -0.322589971607E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-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 16 0.000566029 0.000104747 0.000409001 2 8 0.000469442 -0.000193441 0.000147253 3 8 -0.000026173 -0.000596427 -0.000742770 4 6 -0.000032274 0.000242145 -0.000215150 5 6 -0.000053794 0.000254872 0.000019295 6 6 0.000000750 0.000104207 -0.000046928 7 6 -0.000278844 0.000136908 -0.000079905 8 6 -0.000219230 0.000207305 -0.000174772 9 6 0.000200896 0.000217565 -0.000224659 10 6 -0.000131470 -0.000143327 0.000405400 11 6 -0.000324425 -0.000258315 0.000387528 12 1 -0.000004463 0.000002472 -0.000000493 13 1 -0.000052047 0.000021112 -0.000019656 14 1 -0.000034654 0.000033169 -0.000019609 15 1 0.000028683 0.000033850 -0.000022439 16 1 -0.000002282 -0.000074383 0.000055834 17 1 -0.000031711 -0.000031219 0.000048257 18 1 -0.000019817 -0.000010654 0.000040623 19 1 -0.000054615 -0.000050586 0.000033189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742770 RMS 0.000221278 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039964483 at pt 73 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30467 NET REACTION COORDINATE UP TO THIS POINT = 5.78564 # 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 16 0 1.601771 0.083826 -0.223420 2 8 0 0.629671 -0.896461 -1.218827 3 8 0 1.714220 1.435784 -0.752562 4 6 0 -1.435100 0.052040 -0.418738 5 6 0 -0.801936 0.845075 0.664476 6 6 0 0.419648 0.166120 1.235747 7 6 0 0.119220 -1.258114 1.565575 8 6 0 -0.460073 -1.980740 0.593505 9 6 0 -0.677366 -1.240891 -0.709796 10 6 0 -2.535064 0.394425 -1.090183 11 6 0 -1.225019 2.038999 1.087740 12 1 0 0.879269 0.731293 2.065917 13 1 0 0.373560 -1.627947 2.551335 14 1 0 -0.750131 -3.018289 0.661619 15 1 0 -1.114690 -1.853620 -1.523351 16 1 0 -3.086212 1.306964 -0.904685 17 1 0 -2.081564 2.549172 0.670576 18 1 0 -2.962004 -0.204062 -1.882739 19 1 0 -0.738047 2.603199 1.869355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701992 0.000000 3 O 1.456169 2.614004 0.000000 4 C 3.043312 2.408958 3.456068 0.000000 5 C 2.673138 2.937563 2.947538 1.484302 0.000000 6 C 1.879722 2.682931 2.690973 2.488056 1.509834 7 C 2.683144 2.853812 3.895494 2.840759 2.466559 8 C 3.030017 2.376500 4.267563 2.471337 2.847303 9 C 2.680654 1.444331 3.589722 1.526612 2.501078 10 C 4.238060 3.420305 4.388033 1.333412 2.507119 11 C 3.678666 4.168579 3.519901 2.502322 1.335517 12 H 2.486420 3.674428 3.022793 3.462831 2.191674 13 H 3.483954 3.848998 4.701017 3.861987 3.325337 14 H 3.992224 3.153107 5.283153 3.326150 3.863712 15 H 3.580877 2.012880 4.406476 2.225842 3.488174 16 H 4.892584 4.331461 4.804569 2.130059 2.809541 17 H 4.521517 4.774205 4.203919 2.800034 2.131064 18 H 4.864593 3.717570 5.082663 2.130803 3.500698 19 H 4.025133 4.863655 3.775039 3.497094 2.132327 6 7 8 9 10 6 C 0.000000 7 C 1.492476 0.000000 8 C 2.407362 1.342642 0.000000 9 C 2.639745 2.410841 1.514327 0.000000 10 C 3.767279 4.102336 3.575165 2.503995 0.000000 11 C 2.496900 3.592528 4.121615 3.780044 3.027242 12 H 1.104470 2.187637 3.364068 3.743955 4.661772 13 H 2.225214 1.083139 2.156967 3.448077 5.080427 14 H 3.440707 2.161278 1.079481 2.246156 4.231006 15 H 3.747821 3.379145 2.219406 1.108405 2.694217 16 H 4.263100 4.791305 4.466562 3.511707 1.082082 17 H 3.500631 4.487750 4.811993 4.271039 2.819374 18 H 4.614927 4.742977 3.943099 2.769545 1.081022 19 H 2.771475 3.966980 4.766294 4.629549 4.106923 11 12 13 14 15 11 C 0.000000 12 H 2.663635 0.000000 13 H 4.259585 2.461176 0.000000 14 H 5.097377 4.322772 2.601299 0.000000 15 H 4.688545 4.851855 4.343833 2.502688 0.000000 16 H 2.823061 4.988077 5.703315 5.159302 3.776101 17 H 1.080728 3.744088 5.197424 5.724458 5.013257 18 H 4.107577 5.587679 5.728390 4.391584 2.502553 19 H 1.079993 2.481609 4.427569 5.749774 5.613871 16 17 18 19 16 H 0.000000 17 H 2.243623 0.000000 18 H 1.804222 3.856798 0.000000 19 H 3.858679 1.801396 5.186994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575965 1.1251840 0.9672545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8831026148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_IRCALTEXOtsPM6.chk" B after Tr= -0.000901 -0.000048 0.000589 Rot= 1.000000 -0.000182 -0.000045 -0.000107 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) = -0.323430391155E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=7.48D-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=4.87D-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 16 0.000145902 0.000098870 0.000005393 2 8 0.000065852 -0.000058421 0.000045384 3 8 0.000088338 -0.000265701 -0.000146982 4 6 -0.000092160 0.000109534 -0.000090785 5 6 -0.000095629 0.000227550 0.000066997 6 6 0.000000989 0.000053677 -0.000031291 7 6 -0.000049386 0.000065079 -0.000012864 8 6 -0.000051705 0.000073361 -0.000034846 9 6 0.000048981 0.000050900 -0.000033430 10 6 0.000051610 -0.000032290 0.000111240 11 6 -0.000103558 -0.000251744 0.000108185 12 1 0.000000408 0.000004406 -0.000004254 13 1 -0.000012103 0.000014248 -0.000013272 14 1 -0.000006612 0.000019043 -0.000004817 15 1 0.000009865 0.000010494 0.000000094 16 1 0.000023616 -0.000040559 0.000010227 17 1 0.000000011 -0.000034390 0.000021605 18 1 0.000001648 -0.000000316 0.000010985 19 1 -0.000026066 -0.000043741 -0.000007568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265701 RMS 0.000080671 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.103872839 at pt 149 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30109 NET REACTION COORDINATE UP TO THIS POINT = 6.08673 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001283 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 -0.04188 -6.08673 2 -0.04179 -5.78564 3 -0.04161 -5.48097 4 -0.04131 -5.17621 5 -0.04090 -4.87160 6 -0.04035 -4.56723 7 -0.03964 -4.26319 8 -0.03870 -3.95964 9 -0.03745 -3.65631 10 -0.03574 -3.35248 11 -0.03346 -3.04834 12 -0.03054 -2.74425 13 -0.02691 -2.43995 14 -0.02261 -2.13526 15 -0.01785 -1.83033 16 -0.01299 -1.52530 17 -0.00846 -1.22024 18 -0.00469 -0.91517 19 -0.00199 -0.61010 20 -0.00046 -0.30506 21 0.00000 0.00000 22 -0.00036 0.30500 23 -0.00126 0.60998 24 -0.00246 0.91499 25 -0.00380 1.22002 26 -0.00518 1.52507 27 -0.00653 1.83013 28 -0.00783 2.13521 29 -0.00906 2.44030 30 -0.01020 2.74540 31 -0.01126 3.05051 32 -0.01224 3.35561 33 -0.01314 3.66071 34 -0.01396 3.96582 35 -0.01471 4.27091 36 -0.01540 4.57600 37 -0.01602 4.88108 38 -0.01659 5.18616 39 -0.01712 5.49123 40 -0.01759 5.79630 41 -0.01803 6.10137 42 -0.01843 6.40644 43 -0.01879 6.71152 44 -0.01913 7.01661 45 -0.01944 7.32170 46 -0.01972 7.62680 47 -0.01998 7.93190 48 -0.02022 8.23700 49 -0.02044 8.54210 50 -0.02064 8.84720 51 -0.02083 9.15230 52 -0.02100 9.45739 53 -0.02116 9.76249 54 -0.02131 10.06758 55 -0.02144 10.37267 56 -0.02157 10.67776 57 -0.02169 10.98285 58 -0.02180 11.28794 59 -0.02191 11.59304 60 -0.02200 11.89813 61 -0.02209 12.20322 62 -0.02218 12.50832 63 -0.02226 12.81341 64 -0.02233 13.11850 65 -0.02240 13.42359 66 -0.02246 13.72868 67 -0.02252 14.03377 68 -0.02258 14.33886 69 -0.02263 14.64395 70 -0.02268 14.94904 -------------------------------------------------------------------------- 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 16 0 1.601771 0.083826 -0.223420 2 8 0 0.629671 -0.896461 -1.218827 3 8 0 1.714220 1.435784 -0.752562 4 6 0 -1.435100 0.052040 -0.418738 5 6 0 -0.801936 0.845075 0.664476 6 6 0 0.419648 0.166120 1.235747 7 6 0 0.119220 -1.258114 1.565575 8 6 0 -0.460073 -1.980740 0.593505 9 6 0 -0.677366 -1.240891 -0.709796 10 6 0 -2.535064 0.394425 -1.090183 11 6 0 -1.225019 2.038999 1.087740 12 1 0 0.879269 0.731293 2.065917 13 1 0 0.373560 -1.627947 2.551335 14 1 0 -0.750131 -3.018289 0.661619 15 1 0 -1.114690 -1.853620 -1.523351 16 1 0 -3.086212 1.306964 -0.904685 17 1 0 -2.081564 2.549172 0.670576 18 1 0 -2.962004 -0.204062 -1.882739 19 1 0 -0.738047 2.603199 1.869355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701992 0.000000 3 O 1.456169 2.614004 0.000000 4 C 3.043312 2.408958 3.456068 0.000000 5 C 2.673138 2.937563 2.947538 1.484302 0.000000 6 C 1.879722 2.682931 2.690973 2.488056 1.509834 7 C 2.683144 2.853812 3.895494 2.840759 2.466559 8 C 3.030017 2.376500 4.267563 2.471337 2.847303 9 C 2.680654 1.444331 3.589722 1.526612 2.501078 10 C 4.238060 3.420305 4.388033 1.333412 2.507119 11 C 3.678666 4.168579 3.519901 2.502322 1.335517 12 H 2.486420 3.674428 3.022793 3.462831 2.191674 13 H 3.483954 3.848998 4.701017 3.861987 3.325337 14 H 3.992224 3.153107 5.283153 3.326150 3.863712 15 H 3.580877 2.012880 4.406476 2.225842 3.488174 16 H 4.892584 4.331461 4.804569 2.130059 2.809541 17 H 4.521517 4.774205 4.203919 2.800034 2.131064 18 H 4.864593 3.717570 5.082663 2.130803 3.500698 19 H 4.025133 4.863655 3.775039 3.497094 2.132327 6 7 8 9 10 6 C 0.000000 7 C 1.492476 0.000000 8 C 2.407362 1.342642 0.000000 9 C 2.639745 2.410841 1.514327 0.000000 10 C 3.767279 4.102336 3.575165 2.503995 0.000000 11 C 2.496900 3.592528 4.121615 3.780044 3.027242 12 H 1.104470 2.187637 3.364068 3.743955 4.661772 13 H 2.225214 1.083139 2.156967 3.448077 5.080427 14 H 3.440707 2.161278 1.079481 2.246156 4.231006 15 H 3.747821 3.379145 2.219406 1.108405 2.694217 16 H 4.263100 4.791305 4.466562 3.511707 1.082082 17 H 3.500631 4.487750 4.811993 4.271039 2.819374 18 H 4.614927 4.742977 3.943099 2.769545 1.081022 19 H 2.771475 3.966980 4.766294 4.629549 4.106923 11 12 13 14 15 11 C 0.000000 12 H 2.663635 0.000000 13 H 4.259585 2.461176 0.000000 14 H 5.097377 4.322772 2.601299 0.000000 15 H 4.688545 4.851855 4.343833 2.502688 0.000000 16 H 2.823061 4.988077 5.703315 5.159302 3.776101 17 H 1.080728 3.744088 5.197424 5.724458 5.013257 18 H 4.107577 5.587679 5.728390 4.391584 2.502553 19 H 1.079993 2.481609 4.427569 5.749774 5.613871 16 17 18 19 16 H 0.000000 17 H 2.243623 0.000000 18 H 1.804222 3.856798 0.000000 19 H 3.858679 1.801396 5.186994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575965 1.1251840 0.9672545 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17310 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.822885 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572436 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.652841 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045781 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.914701 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.413738 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.095521 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.250488 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.843554 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.312996 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357944 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821064 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 0.850359 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.835789 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851042 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839248 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.837329 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843089 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 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 H 0.000000 18 H 0.000000 19 H 0.839195 Mulliken charges: 1 1 S 1.177115 2 O -0.572436 3 O -0.652841 4 C -0.045781 5 C 0.085299 6 C -0.413738 7 C -0.095521 8 C -0.250488 9 C 0.156446 10 C -0.312996 11 C -0.357944 12 H 0.178936 13 H 0.149641 14 H 0.164211 15 H 0.148958 16 H 0.160752 17 H 0.162671 18 H 0.156911 19 H 0.160805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177115 2 O -0.572436 3 O -0.652841 4 C -0.045781 5 C 0.085299 6 C -0.234801 7 C 0.054120 8 C -0.086277 9 C 0.305403 10 C 0.004666 11 C -0.034467 APT charges: 1 1 S 1.177115 2 O -0.572436 3 O -0.652841 4 C -0.045781 5 C 0.085299 6 C -0.413738 7 C -0.095521 8 C -0.250488 9 C 0.156446 10 C -0.312996 11 C -0.357944 12 H 0.178936 13 H 0.149641 14 H 0.164211 15 H 0.148958 16 H 0.160752 17 H 0.162671 18 H 0.156911 19 H 0.160805 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.177115 2 O -0.572436 3 O -0.652841 4 C -0.045781 5 C 0.085299 6 C -0.234801 7 C 0.054120 8 C -0.086277 9 C 0.305403 10 C 0.004666 11 C -0.034467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1060 Y= -1.5586 Z= 3.1223 Tot= 3.6608 N-N= 3.528831026148D+02 E-N=-6.338409629927D+02 KE=-3.453726122426D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.977 8.762 86.535 12.504 11.317 66.960 This type of calculation cannot be archived. HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 3 minutes 23.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 17:50:42 2018.