Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9624. 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 22-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\ internal-diels-alder-irc(ENDO).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=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=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.21622 -1.28283 1.58571 C 0.27022 0.09732 1.45659 C -0.90438 -1.39117 -0.53609 C -0.39576 -2.05554 0.57746 H -1.19653 -1.9405 -1.43316 H 0.82142 0.69881 2.18008 O 0.79433 -0.81558 -1.21485 S 1.62003 0.1221 -0.43751 O 1.88446 1.51011 -0.63208 H -0.33258 -3.13789 0.60068 H 0.74607 -1.78402 2.39631 C -1.41976 -0.00326 -0.39004 C -0.77557 0.80093 0.68206 C -2.40541 0.44715 -1.17819 H -2.82479 1.4409 -1.09845 H -2.86165 -0.1437 -1.95953 C -1.11544 2.06889 0.95781 H -0.64529 2.65312 1.73506 H -1.87813 2.61438 0.42276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216217 -1.282825 1.585708 2 6 0 0.270223 0.097320 1.456592 3 6 0 -0.904380 -1.391174 -0.536092 4 6 0 -0.395763 -2.055540 0.577455 5 1 0 -1.196530 -1.940497 -1.433157 6 1 0 0.821418 0.698814 2.180084 7 8 0 0.794328 -0.815575 -1.214852 8 16 0 1.620028 0.122103 -0.437513 9 8 0 1.884462 1.510110 -0.632075 10 1 0 -0.332578 -3.137886 0.600682 11 1 0 0.746071 -1.784019 2.396314 12 6 0 -1.419764 -0.003264 -0.390040 13 6 0 -0.775566 0.800929 0.682059 14 6 0 -2.405410 0.447150 -1.178185 15 1 0 -2.824792 1.440898 -1.098445 16 1 0 -2.861646 -0.143697 -1.959525 17 6 0 -1.115437 2.068895 0.957813 18 1 0 -0.645289 2.653122 1.735062 19 1 0 -1.878132 2.614375 0.422756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387223 0.000000 3 C 2.401981 2.750654 0.000000 4 C 1.410029 2.418931 1.392860 0.000000 5 H 3.397342 3.828147 1.091711 2.167262 0.000000 6 H 2.155561 1.090436 3.837192 3.411219 4.908522 7 O 2.897528 2.871354 1.917717 2.483182 2.297090 8 S 2.835125 2.325988 2.944887 3.136192 3.630238 9 O 3.937269 2.994040 4.025457 4.401846 4.694777 10 H 2.170876 3.400369 2.161068 1.084438 2.513296 11 H 1.090423 2.156141 3.387819 2.164661 4.296863 12 C 2.866582 2.505239 1.487698 2.489269 2.211515 13 C 2.478355 1.479406 2.511135 2.883506 3.488089 14 C 4.183879 3.771398 2.458619 3.658471 2.688356 15 H 4.885804 4.232320 3.467687 4.575358 3.767904 16 H 4.831100 4.640749 2.722729 4.021441 2.505627 17 C 3.660817 2.460882 3.774702 4.203994 4.668890 18 H 4.031895 2.729072 4.645600 4.855287 5.607389 19 H 4.574595 3.466960 4.232258 4.901985 4.965466 6 7 8 9 10 6 H 0.000000 7 O 3.717485 0.000000 8 S 2.796817 1.471488 0.000000 9 O 3.113921 2.633787 1.426304 0.000000 10 H 4.306563 3.155821 3.939295 5.295170 0.000000 11 H 2.493370 3.739082 3.525291 4.617181 2.494140 12 C 3.481573 2.498473 3.042746 3.642361 3.462565 13 C 2.192000 2.945492 2.730040 3.050514 3.964483 14 C 4.664089 3.440079 4.105898 4.453215 4.507048 15 H 4.959263 4.266527 4.683212 4.732797 5.483013 16 H 5.604565 3.791056 4.740524 5.198340 4.681454 17 C 2.668797 4.085076 3.635891 3.440840 5.277403 18 H 2.483665 4.775599 4.032096 3.648212 5.909347 19 H 3.747685 4.646328 4.380480 4.060688 5.958935 11 12 13 14 15 11 H 0.000000 12 C 3.952935 0.000000 13 C 3.454852 1.486981 0.000000 14 C 5.261843 1.339979 2.498411 0.000000 15 H 5.946805 2.135777 2.789101 1.081561 0.000000 16 H 5.888940 2.135891 3.496000 1.080622 1.803818 17 C 4.514360 2.490615 1.341376 2.976000 2.746720 18 H 4.696952 3.488876 2.134574 4.056026 3.774716 19 H 5.488829 2.778988 2.138101 2.745523 2.141790 16 17 18 19 16 H 0.000000 17 C 4.056559 0.000000 18 H 5.136576 1.080035 0.000000 19 H 3.774854 1.079601 1.800986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2955709 1.1015911 0.9364081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5554501950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953542093970E-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=5.60D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16843 -1.10721 -1.07133 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58672 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08417 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 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 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005614 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345862 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877226 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339839 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856817 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832232 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.610806 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.830035 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.612412 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833274 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863398 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021831 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.930424 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319904 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838873 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843402 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.358019 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838983 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841048 Mulliken charges: 1 1 C -0.005614 2 C -0.345862 3 C 0.122774 4 C -0.339839 5 H 0.143183 6 H 0.167768 7 O -0.610806 8 S 1.169965 9 O -0.612412 10 H 0.166726 11 H 0.136602 12 C -0.021831 13 C 0.069576 14 C -0.319904 15 H 0.161127 16 H 0.156598 17 C -0.358019 18 H 0.161017 19 H 0.158952 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130988 2 C -0.178094 3 C 0.265957 4 C -0.173113 7 O -0.610806 8 S 1.169965 9 O -0.612412 12 C -0.021831 13 C 0.069576 14 C -0.002178 17 C -0.038051 APT charges: 1 1 C -0.005614 2 C -0.345862 3 C 0.122774 4 C -0.339839 5 H 0.143183 6 H 0.167768 7 O -0.610806 8 S 1.169965 9 O -0.612412 10 H 0.166726 11 H 0.136602 12 C -0.021831 13 C 0.069576 14 C -0.319904 15 H 0.161127 16 H 0.156598 17 C -0.358019 18 H 0.161017 19 H 0.158952 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130988 2 C -0.178094 3 C 0.265957 4 C -0.173113 7 O -0.610806 8 S 1.169965 9 O -0.612412 12 C -0.021831 13 C 0.069576 14 C -0.002178 17 C -0.038051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6162 Y= -1.0777 Z= 1.4837 Tot= 1.9346 N-N= 3.495554501950D+02 E-N=-6.274444229747D+02 KE=-3.453939076597D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.778 17.952 123.270 17.774 5.498 75.214 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000381 -0.000048941 -0.000015608 2 6 0.000010222 0.000042511 -0.000004491 3 6 -0.000014325 0.000015201 -0.000018199 4 6 0.000043724 -0.000003635 0.000018554 5 1 -0.000009513 -0.000001611 0.000001723 6 1 -0.000004460 0.000001097 0.000009683 7 8 -0.000025452 -0.000033727 -0.000018731 8 16 0.000019198 0.000015686 0.000025444 9 8 -0.000001480 0.000004139 0.000002702 10 1 -0.000004582 -0.000000789 0.000003843 11 1 -0.000004026 -0.000000510 0.000002428 12 6 0.000001008 0.000004544 -0.000002523 13 6 -0.000013628 0.000004549 -0.000002264 14 6 0.000001011 0.000001249 0.000000872 15 1 0.000000607 0.000000160 -0.000000899 16 1 0.000000157 -0.000000043 -0.000000139 17 6 0.000001417 -0.000000298 -0.000001624 18 1 -0.000000045 -0.000000021 0.000000012 19 1 0.000000548 0.000000438 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048941 RMS 0.000014236 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 6 0 0.169408 -1.276799 1.604952 2 6 0 0.209487 0.097013 1.488507 3 6 0 -0.976165 -1.398661 -0.506467 4 6 0 -0.447446 -2.054192 0.590622 5 1 0 -1.260589 -1.942276 -1.408856 6 1 0 0.767856 0.702085 2.203682 7 8 0 0.765655 -0.806239 -1.205490 8 16 0 1.575804 0.125454 -0.427513 9 8 0 1.838900 1.512977 -0.615038 10 1 0 -0.365643 -3.135904 0.613497 11 1 0 0.709728 -1.784902 2.404461 12 6 0 -1.468751 -0.002792 -0.372216 13 6 0 -0.824001 0.802390 0.698939 14 6 0 -2.452377 0.450614 -1.161944 15 1 0 -2.866713 1.446540 -1.086513 16 1 0 -2.911266 -0.141021 -1.941124 17 6 0 -1.162704 2.071127 0.973549 18 1 0 -0.693931 2.655154 1.751880 19 1 0 -1.923357 2.617430 0.436075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379320 0.000000 3 C 2.405261 2.760929 0.000000 4 C 1.419055 2.421867 1.383065 0.000000 5 H 3.401586 3.835953 1.091202 2.161397 0.000000 6 H 2.152347 1.090580 3.847031 3.417014 4.915045 7 O 2.911275 2.895308 1.968129 2.501003 2.331866 8 S 2.841686 2.353458 2.973501 3.143406 3.644677 9 O 3.936802 3.014108 4.051421 4.405189 4.709114 10 H 2.173829 3.398259 2.155242 1.085041 2.513082 11 H 1.090563 2.151933 3.385989 2.168314 4.295149 12 C 2.866331 2.507735 1.486309 2.485631 2.208971 13 C 2.476035 1.479552 2.514116 2.883329 3.488065 14 C 4.184905 3.772989 2.455335 3.655856 2.684632 15 H 4.886573 4.232607 3.464938 4.573922 3.763990 16 H 4.832722 4.643074 2.717447 4.017508 2.500513 17 C 3.658115 2.458703 3.776860 4.204341 4.668280 18 H 4.028299 2.725732 4.648999 4.856667 5.607826 19 H 4.572851 3.465421 4.232558 4.901658 4.963260 6 7 8 9 10 6 H 0.000000 7 O 3.727936 0.000000 8 S 2.812201 1.459330 0.000000 9 O 3.122478 2.622834 1.424642 0.000000 10 H 4.306236 3.164788 3.935654 5.289745 0.000000 11 H 2.495755 3.740676 3.524149 4.611769 2.487807 12 C 3.483463 2.516434 3.047757 3.646515 3.464804 13 C 2.192789 2.956610 2.736092 3.053278 3.965798 14 C 4.664823 3.455040 4.107477 4.454523 4.513286 15 H 4.958800 4.275894 4.681401 4.729640 5.490371 16 H 5.605907 3.808335 4.742977 5.201759 4.687814 17 C 2.667315 4.092190 3.639787 3.441623 5.279973 18 H 2.481013 4.780969 4.037429 3.649945 5.911010 19 H 3.746413 4.652637 4.381765 4.059462 5.963120 11 12 13 14 15 11 H 0.000000 12 C 3.953685 0.000000 13 C 3.457631 1.487075 0.000000 14 C 5.264569 1.340435 2.497646 0.000000 15 H 5.951475 2.136605 2.788448 1.081311 0.000000 16 H 5.890506 2.135751 3.495230 1.080617 1.803523 17 C 4.519123 2.491162 1.341575 2.974836 2.745471 18 H 4.702150 3.489527 2.135026 4.054934 3.773354 19 H 5.494380 2.779490 2.138236 2.743833 2.139902 16 17 18 19 16 H 0.000000 17 C 4.055415 0.000000 18 H 5.135508 1.080108 0.000000 19 H 3.773075 1.079777 1.801181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2932180 1.0958014 0.9333178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2220072546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.090404 0.004520 0.031445 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917874813251E-02 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.72D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119965 -0.000103291 0.000381887 2 6 -0.002203707 0.000073109 0.002512066 3 6 -0.004111138 -0.001272895 0.001766860 4 6 -0.000312454 -0.000395949 0.000051784 5 1 -0.000378322 -0.000111402 0.000154125 6 1 -0.000145652 0.000002390 0.000153030 7 8 0.003999249 0.000907718 -0.002298687 8 16 0.002292310 0.001017204 -0.002697759 9 8 0.000603656 0.000224323 0.000128309 10 1 0.000171108 0.000068195 -0.000051142 11 1 0.000103459 -0.000004346 -0.000156515 12 6 -0.000421543 -0.000417289 0.000259880 13 6 -0.000198087 -0.000195272 0.000162250 14 6 0.000224540 0.000202460 -0.000056263 15 1 0.000115744 0.000046814 -0.000091427 16 1 -0.000031517 0.000006465 0.000037868 17 6 0.000131661 -0.000054861 -0.000196561 18 1 -0.000015117 -0.000008682 0.000004787 19 1 0.000055846 0.000015309 -0.000064492 ------------------------------------------------------------------- Cartesian Forces: Max 0.004111138 RMS 0.001110955 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 = 0.000006771 at pt 23 Maximum DWI gradient std dev = 0.039288721 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 0.30503 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170460 -1.274541 1.607553 2 6 0 0.196206 0.094808 1.503575 3 6 0 -0.999780 -1.407696 -0.493866 4 6 0 -0.450553 -2.055650 0.588448 5 1 0 -1.282624 -1.948177 -1.398197 6 1 0 0.758677 0.702471 2.213423 7 8 0 0.784350 -0.800979 -1.214773 8 16 0 1.580442 0.126979 -0.434084 9 8 0 1.841688 1.514271 -0.614488 10 1 0 -0.352778 -3.136434 0.610121 11 1 0 0.720077 -1.787750 2.397241 12 6 0 -1.471051 -0.005048 -0.370242 13 6 0 -0.825525 0.801078 0.699935 14 6 0 -2.451311 0.452096 -1.162591 15 1 0 -2.858953 1.450946 -1.092752 16 1 0 -2.913425 -0.140302 -1.939284 17 6 0 -1.162039 2.071085 0.972233 18 1 0 -0.694777 2.654870 1.751753 19 1 0 -1.919493 2.618725 0.431306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373533 0.000000 3 C 2.408973 2.770861 0.000000 4 C 1.426311 2.424917 1.375826 0.000000 5 H 3.405844 3.844607 1.090842 2.156537 0.000000 6 H 2.149804 1.090648 3.856733 3.421989 4.923072 7 O 2.926884 2.921945 2.017656 2.520078 2.371095 8 S 2.849665 2.381526 3.002723 3.151885 3.665097 9 O 3.938013 3.034580 4.077546 4.409734 4.729067 10 H 2.176074 3.397142 2.150799 1.085415 2.511953 11 H 1.090445 2.148745 3.385387 2.171146 4.294403 12 C 2.866678 2.510161 1.484857 2.483036 2.206342 13 C 2.474661 1.479387 2.516785 2.883388 3.488481 14 C 4.186723 3.774313 2.452134 3.654854 2.680046 15 H 4.888484 4.232496 3.462228 4.574171 3.759275 16 H 4.834966 4.645251 2.712482 4.015436 2.494133 17 C 3.656829 2.456181 3.778583 4.205169 4.667756 18 H 4.026127 2.722014 4.651910 4.858181 5.608546 19 H 4.572634 3.463538 4.232479 4.902271 4.960774 6 7 8 9 10 6 H 0.000000 7 O 3.743467 0.000000 8 S 2.831216 1.450635 0.000000 9 O 3.135125 2.615088 1.423157 0.000000 10 H 4.306171 3.174532 3.934154 5.286247 0.000000 11 H 2.497295 3.744929 3.524601 4.607805 2.482693 12 C 3.485340 2.536449 3.055016 3.652701 3.466587 13 C 2.193186 2.970588 2.743918 3.057839 3.966807 14 C 4.665209 3.470219 4.109922 4.456284 4.519281 15 H 4.957646 4.284824 4.679205 4.725333 5.497704 16 H 5.607100 3.825566 4.746779 5.206130 4.693952 17 C 2.665109 4.101241 3.643965 3.442397 5.282451 18 H 2.477404 4.788631 4.042863 3.651536 5.912656 19 H 3.744404 4.659905 4.382607 4.057091 5.967280 11 12 13 14 15 11 H 0.000000 12 C 3.954495 0.000000 13 C 3.460023 1.487220 0.000000 14 C 5.267543 1.340785 2.496792 0.000000 15 H 5.956397 2.137338 2.787631 1.081088 0.000000 16 H 5.892526 2.135563 3.494424 1.080619 1.803234 17 C 4.523673 2.491598 1.341755 2.973352 2.743767 18 H 4.706946 3.490076 2.135407 4.053520 3.771512 19 H 5.499932 2.779886 2.138404 2.741828 2.137533 16 17 18 19 16 H 0.000000 17 C 4.053951 0.000000 18 H 5.134115 1.080180 0.000000 19 H 3.770919 1.079930 1.801337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2901374 1.0893475 0.9296605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8251667552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= 0.000007 -0.000030 -0.000002 Rot= 1.000000 0.000009 -0.000027 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.828110159614E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170911 0.000113610 0.000584699 2 6 -0.003546757 -0.000278119 0.003933527 3 6 -0.006244749 -0.002114436 0.003075660 4 6 -0.000610760 -0.000479543 -0.000078284 5 1 -0.000584519 -0.000175288 0.000251195 6 1 -0.000244334 0.000004807 0.000249924 7 8 0.006450406 0.001533312 -0.003595168 8 16 0.003607178 0.001425388 -0.004560235 9 8 0.001038580 0.000497579 0.000230111 10 1 0.000265076 0.000049625 -0.000076979 11 1 0.000194617 -0.000033398 -0.000193963 12 6 -0.000790669 -0.000661962 0.000567506 13 6 -0.000457326 -0.000383822 0.000372795 14 6 0.000338053 0.000405192 -0.000158849 15 1 0.000196950 0.000087337 -0.000151704 16 1 -0.000051505 0.000021023 0.000049249 17 6 0.000189525 -0.000030846 -0.000382334 18 1 -0.000022024 -0.000009299 -0.000003573 19 1 0.000101348 0.000028839 -0.000113577 ------------------------------------------------------------------- Cartesian Forces: Max 0.006450406 RMS 0.001773749 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 = 0.000005546 at pt 14 Maximum DWI gradient std dev = 0.025666015 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.61005 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171332 -1.273012 1.610059 2 6 0 0.182755 0.092695 1.518362 3 6 0 -1.022782 -1.416153 -0.481464 4 6 0 -0.453388 -2.057202 0.587103 5 1 0 -1.307456 -1.955024 -1.385925 6 1 0 0.747555 0.702475 2.224630 7 8 0 0.802751 -0.796501 -1.224830 8 16 0 1.585512 0.128800 -0.440757 9 8 0 1.844773 1.515990 -0.613805 10 1 0 -0.341170 -3.136981 0.607076 11 1 0 0.729758 -1.790368 2.390668 12 6 0 -1.474117 -0.007497 -0.367727 13 6 0 -0.827658 0.799496 0.701482 14 6 0 -2.450150 0.453805 -1.163385 15 1 0 -2.850196 1.455926 -1.099702 16 1 0 -2.915728 -0.139208 -1.937540 17 6 0 -1.161354 2.071101 0.970666 18 1 0 -0.695623 2.654683 1.751341 19 1 0 -1.914945 2.620319 0.425712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368829 0.000000 3 C 2.412647 2.780152 0.000000 4 C 1.432365 2.427752 1.370033 0.000000 5 H 3.409967 3.853410 1.090629 2.152374 0.000000 6 H 2.147622 1.090708 3.865957 3.426307 4.931681 7 O 2.943187 2.949605 2.066188 2.539755 2.412695 8 S 2.858465 2.409808 3.031787 3.161046 3.688486 9 O 3.940115 3.055194 4.103395 4.414910 4.751910 10 H 2.177847 3.396432 2.147269 1.085778 2.510535 11 H 1.090343 2.146173 3.385348 2.173449 4.294184 12 C 2.867170 2.512488 1.483560 2.480903 2.203943 13 C 2.473617 1.479120 2.519233 2.883381 3.489249 14 C 4.188802 3.775495 2.449314 3.654645 2.675394 15 H 4.890761 4.232193 3.459841 4.575158 3.754537 16 H 4.837449 4.647326 2.708134 4.014430 2.487570 17 C 3.656223 2.453710 3.780056 4.206094 4.667393 18 H 4.024718 2.718383 4.654477 4.859628 5.609472 19 H 4.573101 3.461663 4.232260 4.903203 4.958310 6 7 8 9 10 6 H 0.000000 7 O 3.761483 0.000000 8 S 2.852291 1.443492 0.000000 9 O 3.149985 2.608980 1.421780 0.000000 10 H 4.306185 3.184695 3.933876 5.283847 0.000000 11 H 2.498431 3.750324 3.525973 4.604576 2.478196 12 C 3.487148 2.557593 3.063533 3.660136 3.468065 13 C 2.193328 2.985988 2.752804 3.063533 3.967548 14 C 4.665383 3.485457 4.112711 4.458323 4.525050 15 H 4.956075 4.293379 4.676642 4.720428 5.504825 16 H 5.608184 3.842795 4.751142 5.210981 4.700007 17 C 2.662610 4.111090 3.648276 3.443181 5.284792 18 H 2.473434 4.797228 4.048327 3.652965 5.914250 19 H 3.742076 4.667421 4.383108 4.054087 5.971278 11 12 13 14 15 11 H 0.000000 12 C 3.955305 0.000000 13 C 3.462123 1.487399 0.000000 14 C 5.270619 1.341087 2.495940 0.000000 15 H 5.961308 2.137988 2.786723 1.080897 0.000000 16 H 5.894853 2.135393 3.493657 1.080622 1.802975 17 C 4.528097 2.491925 1.341936 2.971669 2.741725 18 H 4.711574 3.490517 2.135733 4.051896 3.769304 19 H 5.505422 2.780161 2.138606 2.739609 2.134806 16 17 18 19 16 H 0.000000 17 C 4.052278 0.000000 18 H 5.132498 1.080244 0.000000 19 H 3.768490 1.080053 1.801449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2868018 1.0825953 0.9257234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4035636784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000047 -0.000031 0.000022 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708054566996E-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=6.26D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181670 0.000042596 0.000678186 2 6 -0.004268165 -0.000441124 0.004576640 3 6 -0.007169733 -0.002404298 0.003706702 4 6 -0.000670149 -0.000560996 0.000024700 5 1 -0.000750893 -0.000220565 0.000349101 6 1 -0.000344270 -0.000004759 0.000337097 7 8 0.007565562 0.001528598 -0.004556523 8 16 0.004602866 0.001849417 -0.005556966 9 8 0.001373428 0.000809998 0.000334077 10 1 0.000277267 0.000037362 -0.000078916 11 1 0.000220280 -0.000042545 -0.000193135 12 6 -0.001189923 -0.000826065 0.000880254 13 6 -0.000788294 -0.000547815 0.000632672 14 6 0.000420678 0.000579569 -0.000256956 15 1 0.000261903 0.000121094 -0.000199736 16 1 -0.000063551 0.000038155 0.000050860 17 6 0.000224621 0.000004032 -0.000552993 18 1 -0.000024593 -0.000005885 -0.000015787 19 1 0.000141298 0.000043228 -0.000159277 ------------------------------------------------------------------- Cartesian Forces: Max 0.007565562 RMS 0.002121184 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 = 0.000003922 at pt 33 Maximum DWI gradient std dev = 0.014414089 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 0.91510 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172080 -1.272211 1.612456 2 6 0 0.169172 0.090584 1.532753 3 6 0 -1.044964 -1.423976 -0.469209 4 6 0 -0.455856 -2.058858 0.586530 5 1 0 -1.335057 -1.962723 -1.371887 6 1 0 0.734247 0.702015 2.237438 7 8 0 0.820771 -0.792875 -1.235629 8 16 0 1.591002 0.130899 -0.447552 9 8 0 1.848188 1.518174 -0.612954 10 1 0 -0.331096 -3.137618 0.604481 11 1 0 0.738588 -1.792738 2.384953 12 6 0 -1.478061 -0.010120 -0.364570 13 6 0 -0.830575 0.797621 0.703685 14 6 0 -2.448873 0.455798 -1.164374 15 1 0 -2.840366 1.461534 -1.107411 16 1 0 -2.918043 -0.137598 -1.936066 17 6 0 -1.160648 2.071222 0.968782 18 1 0 -0.696379 2.654708 1.750474 19 1 0 -1.909636 2.622263 0.419148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365126 0.000000 3 C 2.416104 2.788525 0.000000 4 C 1.437234 2.430246 1.365543 0.000000 5 H 3.413879 3.862085 1.090517 2.148868 0.000000 6 H 2.145741 1.090752 3.874451 3.429907 4.940655 7 O 2.960093 2.978089 2.113446 2.559834 2.456563 8 S 2.868047 2.438203 3.060462 3.170803 3.714764 9 O 3.943100 3.075901 4.128831 4.420694 4.777622 10 H 2.179207 3.396062 2.144524 1.086099 2.508853 11 H 1.090244 2.144150 3.385748 2.175279 4.294502 12 C 2.867834 2.514628 1.482401 2.479279 2.201771 13 C 2.472931 1.478766 2.521337 2.883333 3.490272 14 C 4.191205 3.776511 2.446991 3.655309 2.670748 15 H 4.893452 4.231701 3.457881 4.576952 3.749859 16 H 4.840270 4.649265 2.704600 4.014610 2.480972 17 C 3.656368 2.451411 3.781219 4.207186 4.667104 18 H 4.024172 2.715016 4.656626 4.861102 5.610500 19 H 4.574325 3.459907 4.231889 4.904527 4.955808 6 7 8 9 10 6 H 0.000000 7 O 3.782113 0.000000 8 S 2.875653 1.437943 0.000000 9 O 3.167288 2.604662 1.420576 0.000000 10 H 4.306308 3.195405 3.935027 5.282786 0.000000 11 H 2.499114 3.757006 3.528467 4.602260 2.474471 12 C 3.488824 2.579938 3.073422 3.668966 3.469270 13 C 2.193218 3.002925 2.762951 3.070587 3.968051 14 C 4.665319 3.500690 4.115821 4.460655 4.530615 15 H 4.954063 4.301479 4.673653 4.714896 5.511734 16 H 5.609127 3.859887 4.755970 5.216241 4.706038 17 C 2.659858 4.121711 3.652730 3.443958 5.287049 18 H 2.469176 4.806702 4.053769 3.654083 5.915891 19 H 3.739472 4.675101 4.383210 4.050369 5.975145 11 12 13 14 15 11 H 0.000000 12 C 3.956152 0.000000 13 C 3.463942 1.487566 0.000000 14 C 5.273855 1.341358 2.495071 0.000000 15 H 5.966222 2.138563 2.785698 1.080748 0.000000 16 H 5.897597 2.135274 3.492913 1.080623 1.802755 17 C 4.532420 2.492100 1.342120 2.969760 2.739298 18 H 4.716086 3.490809 2.136012 4.050035 3.766677 19 H 5.510872 2.780271 2.138843 2.737131 2.131650 16 17 18 19 16 H 0.000000 17 C 4.050366 0.000000 18 H 5.130627 1.080298 0.000000 19 H 3.765733 1.080151 1.801521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2832141 1.0755819 0.9215081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9579299167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000104 -0.000028 0.000047 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573926719443E-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 6 0.000167397 -0.000072631 0.000699717 2 6 -0.004552588 -0.000571899 0.004710015 3 6 -0.007280752 -0.002402447 0.003956169 4 6 -0.000650324 -0.000593392 0.000159683 5 1 -0.000847766 -0.000243232 0.000425559 6 1 -0.000418664 -0.000018549 0.000395133 7 8 0.007892212 0.001328718 -0.005061236 8 16 0.005161851 0.002121438 -0.006057732 9 8 0.001598068 0.001055248 0.000428507 10 1 0.000251988 0.000023771 -0.000070418 11 1 0.000216196 -0.000043690 -0.000171940 12 6 -0.001541926 -0.000915170 0.001148141 13 6 -0.001109776 -0.000671844 0.000885698 14 6 0.000480676 0.000710702 -0.000340958 15 1 0.000306121 0.000139886 -0.000229044 16 1 -0.000064410 0.000056548 0.000042474 17 6 0.000242544 0.000042246 -0.000694142 18 1 -0.000021590 0.000001529 -0.000031965 19 1 0.000170745 0.000052766 -0.000193660 ------------------------------------------------------------------- Cartesian Forces: Max 0.007892212 RMS 0.002257282 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 = 0.000002583 at pt 45 Maximum DWI gradient std dev = 0.009824930 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.22016 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172708 -1.272005 1.614755 2 6 0 0.155534 0.088371 1.546677 3 6 0 -1.066218 -1.431204 -0.457045 4 6 0 -0.458037 -2.060584 0.586590 5 1 0 -1.364700 -1.971015 -1.356298 6 1 0 0.719089 0.701080 2.251525 7 8 0 0.838447 -0.789940 -1.246934 8 16 0 1.596812 0.133220 -0.454520 9 8 0 1.851912 1.520742 -0.611923 10 1 0 -0.322510 -3.138364 0.602333 11 1 0 0.746603 -1.794885 2.380048 12 6 0 -1.482853 -0.012882 -0.360784 13 6 0 -0.834292 0.795469 0.706546 14 6 0 -2.447464 0.458043 -1.165560 15 1 0 -2.829636 1.467612 -1.115692 16 1 0 -2.920162 -0.135426 -1.935035 17 6 0 -1.159916 2.071449 0.966588 18 1 0 -0.696930 2.655025 1.749033 19 1 0 -1.903674 2.624466 0.411707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362186 0.000000 3 C 2.419223 2.795834 0.000000 4 C 1.441118 2.432333 1.362050 0.000000 5 H 3.417513 3.870329 1.090478 2.145897 0.000000 6 H 2.144078 1.090788 3.882050 3.432845 4.949612 7 O 2.977391 3.007002 2.159373 2.580158 2.502150 8 S 2.878303 2.466593 3.088552 3.181052 3.743202 9 O 3.946803 3.096601 4.153728 4.426985 4.805524 10 H 2.180261 3.395899 2.142378 1.086382 2.507010 11 H 1.090152 2.142550 3.386396 2.176751 4.295218 12 C 2.868628 2.516540 1.481380 2.478074 2.199839 13 C 2.472518 1.478366 2.523055 2.883228 3.491431 14 C 4.193867 3.777365 2.445217 3.656683 2.666286 15 H 4.896418 4.231047 3.456384 4.579347 3.745409 16 H 4.843415 4.651055 2.701962 4.015829 2.474628 17 C 3.657142 2.449390 3.782074 4.208412 4.666824 18 H 4.024409 2.712077 4.658372 4.862646 5.611528 19 H 4.576152 3.458363 4.231373 4.906134 4.953259 6 7 8 9 10 6 H 0.000000 7 O 3.804814 0.000000 8 S 2.900956 1.433619 0.000000 9 O 3.186608 2.601846 1.419532 0.000000 10 H 4.306518 3.206666 3.937512 5.282973 0.000000 11 H 2.499423 3.764750 3.532028 4.600759 2.471479 12 C 3.490337 2.603366 3.084553 3.679094 3.470249 13 C 2.192912 3.021202 2.774332 3.078973 3.968354 14 C 4.665040 3.515864 4.119133 4.463236 4.535970 15 H 4.951684 4.309130 4.670245 4.708874 5.518361 16 H 5.609917 3.876727 4.761003 5.221705 4.712077 17 C 2.656997 4.132878 3.657297 3.444717 5.289242 18 H 2.464855 4.816741 4.059114 3.654765 5.917641 19 H 3.736741 4.682786 4.382928 4.046041 5.978849 11 12 13 14 15 11 H 0.000000 12 C 3.957040 0.000000 13 C 3.465512 1.487701 0.000000 14 C 5.277223 1.341607 2.494185 0.000000 15 H 5.971061 2.139059 2.784551 1.080635 0.000000 16 H 5.900754 2.135214 3.492186 1.080620 1.802567 17 C 4.536653 2.492115 1.342302 2.967644 2.736508 18 H 4.720558 3.490950 2.136258 4.047957 3.763647 19 H 5.516249 2.780186 2.139097 2.734385 2.128065 16 17 18 19 16 H 0.000000 17 C 4.048231 0.000000 18 H 5.128522 1.080342 0.000000 19 H 3.762638 1.080231 1.801557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794683 1.0683882 0.9170703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4959822130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000149 -0.000024 0.000066 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.436012209707E-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=7.98D-05 Max=8.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-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 6 0.000138668 -0.000184011 0.000682244 2 6 -0.004558585 -0.000669921 0.004554267 3 6 -0.006956838 -0.002254760 0.003971774 4 6 -0.000603109 -0.000595970 0.000283872 5 1 -0.000882103 -0.000245818 0.000476857 6 1 -0.000463871 -0.000033232 0.000423190 7 8 0.007773151 0.001087258 -0.005218246 8 16 0.005381502 0.002263636 -0.006248282 9 8 0.001729772 0.001209051 0.000507558 10 1 0.000212626 0.000012073 -0.000057983 11 1 0.000198131 -0.000040834 -0.000145249 12 6 -0.001813118 -0.000947350 0.001351013 13 6 -0.001382359 -0.000752149 0.001099821 14 6 0.000525616 0.000790320 -0.000404449 15 1 0.000329931 0.000145911 -0.000241170 16 1 -0.000055544 0.000072876 0.000027007 17 6 0.000251287 0.000075237 -0.000797298 18 1 -0.000013844 0.000011016 -0.000049792 19 1 0.000188689 0.000056669 -0.000215135 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773151 RMS 0.002265451 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= -0.0004338361 Current lowest Hessian eigenvalue = 0.0000522944 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001596 at pt 45 Maximum DWI gradient std dev = 0.007491543 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 1.52525 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173216 -1.272270 1.616972 2 6 0 0.141906 0.086006 1.560111 3 6 0 -1.086546 -1.437895 -0.444936 4 6 0 -0.460021 -2.062365 0.587163 5 1 0 -1.395633 -1.979637 -1.339443 6 1 0 0.702495 0.699687 2.266524 7 8 0 0.855831 -0.787542 -1.258561 8 16 0 1.602856 0.135718 -0.461687 9 8 0 1.855915 1.523603 -0.610711 10 1 0 -0.315272 -3.139227 0.600597 11 1 0 0.753891 -1.796842 2.375845 12 6 0 -1.488424 -0.015753 -0.356408 13 6 0 -0.838786 0.793075 0.710038 14 6 0 -2.445912 0.460483 -1.166930 15 1 0 -2.818217 1.473975 -1.124346 16 1 0 -2.921881 -0.132707 -1.934588 17 6 0 -1.159148 2.071772 0.964111 18 1 0 -0.697161 2.655689 1.746941 19 1 0 -1.897197 2.626827 0.403539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359826 0.000000 3 C 2.421962 2.802068 0.000000 4 C 1.444211 2.434017 1.359310 0.000000 5 H 3.420825 3.877927 1.090486 2.143367 0.000000 6 H 2.142585 1.090818 3.888694 3.435204 4.958217 7 O 2.994932 3.036065 2.204036 2.600642 2.548868 8 S 2.889139 2.494897 3.115995 3.191726 3.773078 9 O 3.951070 3.117207 4.178042 4.433692 4.834905 10 H 2.181092 3.395851 2.140685 1.086630 2.505112 11 H 1.090067 2.141276 3.387161 2.177950 4.296188 12 C 2.869515 2.518209 1.480484 2.477208 2.198137 13 C 2.472313 1.477948 2.524397 2.883071 3.492618 14 C 4.196710 3.778067 2.443970 3.658601 2.662147 15 H 4.899527 4.230260 3.455325 4.582145 3.741316 16 H 4.846835 4.652692 2.700191 4.017904 2.468760 17 C 3.658421 2.447699 3.782651 4.209746 4.666498 18 H 4.025334 2.709651 4.659761 4.864293 5.612474 19 H 4.578426 3.457076 4.230725 4.907923 4.950663 6 7 8 9 10 6 H 0.000000 7 O 3.829045 0.000000 8 S 2.927771 1.430197 0.000000 9 O 3.207444 2.600244 1.418617 0.000000 10 H 4.306788 3.218443 3.941183 5.284250 0.000000 11 H 2.499450 3.773326 3.536540 4.599927 2.469131 12 C 3.491669 2.627750 3.096779 3.690378 3.471057 13 C 2.192469 3.040635 2.786875 3.088602 3.968506 14 C 4.664579 3.530930 4.122543 4.466018 4.541111 15 H 4.949034 4.316376 4.666469 4.702530 5.524654 16 H 5.610555 3.893190 4.765997 5.227174 4.718128 17 C 2.654169 4.144405 3.661949 3.445455 5.291388 18 H 2.460681 4.827076 4.064280 3.654906 5.919543 19 H 3.734030 4.690379 4.382307 4.041244 5.982365 11 12 13 14 15 11 H 0.000000 12 C 3.957962 0.000000 13 C 3.466873 1.487797 0.000000 14 C 5.280673 1.341838 2.493287 0.000000 15 H 5.975746 2.139478 2.783296 1.080551 0.000000 16 H 5.904276 2.135211 3.491475 1.080610 1.802406 17 C 4.540803 2.491978 1.342480 2.965358 2.733409 18 H 4.725051 3.490956 2.136482 4.045702 3.760267 19 H 5.521513 2.779900 2.139350 2.731393 2.124095 16 17 18 19 16 H 0.000000 17 C 4.045913 0.000000 18 H 5.126225 1.080376 0.000000 19 H 3.759234 1.080297 1.801568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2756428 1.0610758 0.9124585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0240017850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000179 -0.000020 0.000078 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300365998834E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-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=9.51D-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 6 0.000100457 -0.000266880 0.000646284 2 6 -0.004398323 -0.000736735 0.004254752 3 6 -0.006439473 -0.002051497 0.003854556 4 6 -0.000560320 -0.000579730 0.000378148 5 1 -0.000868998 -0.000234238 0.000503716 6 1 -0.000482198 -0.000046300 0.000426568 7 8 0.007426077 0.000873153 -0.005142333 8 16 0.005364989 0.002307315 -0.006240457 9 8 0.001788261 0.001278587 0.000567134 10 1 0.000172149 0.000003074 -0.000045515 11 1 0.000175750 -0.000036399 -0.000120189 12 6 -0.001994924 -0.000939178 0.001484671 13 6 -0.001586594 -0.000790594 0.001259657 14 6 0.000558427 0.000818568 -0.000445231 15 1 0.000336483 0.000141920 -0.000239756 16 1 -0.000040038 0.000084782 0.000008237 17 6 0.000255185 0.000098082 -0.000859110 18 1 -0.000003075 0.000020492 -0.000066809 19 1 0.000196164 0.000055576 -0.000224323 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426077 RMS 0.002200543 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 = 0.000000936 at pt 45 Maximum DWI gradient std dev = 0.005976440 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 1.83036 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173588 -1.272897 1.619124 2 6 0 0.128342 0.083476 1.573062 3 6 0 -1.106027 -1.444124 -0.432859 4 6 0 -0.461907 -2.064184 0.588152 5 1 0 -1.427197 -1.988365 -1.321618 6 1 0 0.684885 0.697875 2.282086 7 8 0 0.872985 -0.785541 -1.270382 8 16 0 1.609070 0.138359 -0.469060 9 8 0 1.860166 1.526675 -0.609326 10 1 0 -0.309203 -3.140194 0.599220 11 1 0 0.760558 -1.798636 2.372210 12 6 0 -1.494686 -0.018702 -0.351503 13 6 0 -0.843995 0.790483 0.714107 14 6 0 -2.444210 0.463043 -1.168466 15 1 0 -2.806330 1.480435 -1.133190 16 1 0 -2.923037 -0.129519 -1.934807 17 6 0 -1.158339 2.072177 0.961398 18 1 0 -0.696982 2.656709 1.744175 19 1 0 -1.890352 2.629246 0.394832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357909 0.000000 3 C 2.424328 2.807302 0.000000 4 C 1.446683 2.435340 1.357140 0.000000 5 H 3.423795 3.884765 1.090523 2.141204 0.000000 6 H 2.141235 1.090845 3.894413 3.437079 4.966232 7 O 3.012627 3.065103 2.247591 2.621262 2.596199 8 S 2.900477 2.523060 3.142820 3.202786 3.803779 9 O 3.955773 3.137652 4.201796 4.440748 4.865144 10 H 2.181762 3.395859 2.139339 1.086848 2.503246 11 H 1.089988 2.140252 3.387954 2.178944 4.297282 12 C 2.870455 2.519644 1.479696 2.476606 2.196645 13 C 2.472260 1.477532 2.525404 2.882877 3.493752 14 C 4.199644 3.778633 2.443181 3.660889 2.658415 15 H 4.902650 4.229372 3.454640 4.585156 3.737658 16 H 4.850446 4.654183 2.699178 4.020624 2.463503 17 C 3.660076 2.446347 3.782997 4.211154 4.666096 18 H 4.026827 2.707761 4.660862 4.866054 5.613289 19 H 4.580989 3.456052 4.229963 4.909798 4.948035 6 7 8 9 10 6 H 0.000000 7 O 3.854340 0.000000 8 S 2.955669 1.427421 0.000000 9 O 3.229313 2.599589 1.417796 0.000000 10 H 4.307089 3.230692 3.945872 5.286436 0.000000 11 H 2.499283 3.782523 3.541855 4.599607 2.467318 12 C 3.492821 2.652969 3.109950 3.702661 3.471736 13 C 2.191942 3.061057 2.800479 3.099345 3.968554 14 C 4.663978 3.545861 4.125975 4.468960 4.546018 15 H 4.946220 4.323289 4.662402 4.696036 5.530560 16 H 5.611049 3.909170 4.770762 5.232486 4.724149 17 C 2.651490 4.156161 3.666663 3.446175 5.293488 18 H 2.456815 4.837504 4.069198 3.654443 5.921603 19 H 3.731457 4.697844 4.381414 4.036135 5.985670 11 12 13 14 15 11 H 0.000000 12 C 3.958901 0.000000 13 C 3.468059 1.487852 0.000000 14 C 5.284138 1.342052 2.492386 0.000000 15 H 5.980202 2.139826 2.781959 1.080491 0.000000 16 H 5.908064 2.135257 3.490783 1.080594 1.802266 17 C 4.544860 2.491709 1.342648 2.962954 2.730079 18 H 4.729583 3.490849 2.136692 4.043322 3.756620 19 H 5.526616 2.779424 2.139591 2.728203 2.119819 16 17 18 19 16 H 0.000000 17 C 4.043468 0.000000 18 H 5.123797 1.080401 0.000000 19 H 3.755588 1.080355 1.801559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2718018 1.0536858 0.9077115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5467016646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170364457210E-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=6.33D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-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 6 0.000054619 -0.000317020 0.000602728 2 6 -0.004145505 -0.000772925 0.003897038 3 6 -0.005865021 -0.001839025 0.003665084 4 6 -0.000535036 -0.000551732 0.000442454 5 1 -0.000825127 -0.000214693 0.000509890 6 1 -0.000479312 -0.000056501 0.000412551 7 8 0.006976984 0.000704772 -0.004931218 8 16 0.005201785 0.002283615 -0.006099324 9 8 0.001792142 0.001284364 0.000605668 10 1 0.000135784 -0.000003101 -0.000034553 11 1 0.000153336 -0.000031458 -0.000099422 12 6 -0.002093998 -0.000904336 0.001555206 13 6 -0.001718267 -0.000793466 0.001362256 14 6 0.000579243 0.000801256 -0.000464098 15 1 0.000330052 0.000131078 -0.000229208 16 1 -0.000021526 0.000091095 -0.000010241 17 6 0.000255844 0.000108840 -0.000880778 18 1 0.000008760 0.000028268 -0.000080828 19 1 0.000195244 0.000050971 -0.000223204 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976984 RMS 0.002096221 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 = 0.000000517 at pt 34 Maximum DWI gradient std dev = 0.005110516 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 2.13548 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173796 -1.273789 1.621225 2 6 0 0.114885 0.080794 1.585552 3 6 0 -1.124773 -1.449963 -0.420804 4 6 0 -0.463795 -2.066028 0.589486 5 1 0 -1.458888 -1.997037 -1.303092 6 1 0 0.666630 0.695692 2.297923 7 8 0 0.889975 -0.783824 -1.282327 8 16 0 1.615414 0.141119 -0.476629 9 8 0 1.864635 1.529892 -0.607784 10 1 0 -0.304147 -3.141244 0.598157 11 1 0 0.766691 -1.800286 2.369013 12 6 0 -1.501540 -0.021704 -0.346136 13 6 0 -0.849834 0.787743 0.718685 14 6 0 -2.442366 0.465639 -1.170136 15 1 0 -2.794173 1.486823 -1.142080 16 1 0 -2.923533 -0.125985 -1.935705 17 6 0 -1.157486 2.072639 0.958515 18 1 0 -0.696338 2.658057 1.740777 19 1 0 -1.883276 2.631641 0.385781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356332 0.000000 3 C 2.426356 2.811660 0.000000 4 C 1.448671 2.436362 1.355402 0.000000 5 H 3.426422 3.890810 1.090575 2.139351 0.000000 6 H 2.140014 1.090868 3.899286 3.438562 4.973522 7 O 3.030444 3.094036 2.290234 2.642049 2.643762 8 S 2.912253 2.551042 3.169115 3.214220 3.834852 9 O 3.960813 3.157884 4.225051 4.448109 4.895762 10 H 2.182312 3.395890 2.138257 1.087039 2.501477 11 H 1.089914 2.139422 3.388723 2.179777 4.298402 12 C 2.871406 2.520863 1.479004 2.476200 2.195341 13 C 2.472309 1.477132 2.526135 2.882660 3.494786 14 C 4.202571 3.779080 2.442761 3.663380 2.655123 15 H 4.905677 4.228417 3.454250 4.588217 3.734460 16 H 4.854137 4.655533 2.698774 4.023764 2.458907 17 C 3.661977 2.445312 3.783163 4.212595 4.665616 18 H 4.028752 2.706374 4.661740 4.867908 5.613958 19 H 4.583694 3.455274 4.229114 4.911672 4.945408 6 7 8 9 10 6 H 0.000000 7 O 3.880339 0.000000 8 S 2.984272 1.425107 0.000000 9 O 3.251805 2.599663 1.417040 0.000000 10 H 4.307399 3.243390 3.951429 5.289369 0.000000 11 H 2.498994 3.792186 3.547825 4.599662 2.465926 12 C 3.493803 2.678922 3.123931 3.715783 3.472315 13 C 2.191375 3.082338 2.815022 3.111052 3.968532 14 C 4.663282 3.560651 4.129388 4.472038 4.550654 15 H 4.943345 4.329948 4.658133 4.689543 5.536033 16 H 5.611419 3.924602 4.775175 5.237543 4.730057 17 C 2.649037 4.168075 3.671428 3.446895 5.295529 18 H 2.453359 4.847895 4.073827 3.653365 5.923790 19 H 3.729102 4.705200 4.380329 4.030863 5.988736 11 12 13 14 15 11 H 0.000000 12 C 3.959831 0.000000 13 C 3.469097 1.487874 0.000000 14 C 5.287536 1.342249 2.491496 0.000000 15 H 5.984364 2.140112 2.780578 1.080450 0.000000 16 H 5.911991 2.135338 3.490117 1.080573 1.802144 17 C 4.548793 2.491337 1.342805 2.960493 2.726614 18 H 4.734127 3.490655 2.136892 4.040881 3.752808 19 H 5.531502 2.778789 2.139810 2.724890 2.115350 16 17 18 19 16 H 0.000000 17 C 4.040963 0.000000 18 H 5.121309 1.080419 0.000000 19 H 3.751791 1.080406 1.801536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679949 1.0462401 0.9028580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0672239421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.477590909384E-03 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-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 6 0.000002204 -0.000338560 0.000557480 2 6 -0.003846214 -0.000781578 0.003527032 3 6 -0.005301035 -0.001637978 0.003439163 4 6 -0.000530276 -0.000516299 0.000483215 5 1 -0.000764405 -0.000191894 0.000500417 6 1 -0.000461443 -0.000063507 0.000387746 7 8 0.006496407 0.000580744 -0.004654362 8 16 0.004957620 0.002215722 -0.005866730 9 8 0.001756813 0.001247646 0.000623614 10 1 0.000104538 -0.000006883 -0.000025188 11 1 0.000132258 -0.000026518 -0.000083060 12 6 -0.002123559 -0.000853003 0.001572889 13 6 -0.001782803 -0.000768830 0.001411768 14 6 0.000586960 0.000747582 -0.000463498 15 1 0.000314816 0.000116140 -0.000213448 16 1 -0.000003191 0.000091740 -0.000025798 17 6 0.000253131 0.000107769 -0.000866525 18 1 0.000019928 0.000033310 -0.000090541 19 1 0.000188250 0.000044396 -0.000214172 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496407 RMS 0.001972435 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 = 0.004736327 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 2.44060 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173803 -1.274865 1.623288 2 6 0 0.101574 0.077987 1.597607 3 6 0 -1.142904 -1.455478 -0.408769 4 6 0 -0.465785 -2.067883 0.591119 5 1 0 -1.490362 -2.005548 -1.284084 6 1 0 0.648038 0.693189 2.313806 7 8 0 0.906873 -0.782296 -1.294371 8 16 0 1.621867 0.143979 -0.484372 9 8 0 1.869292 1.533206 -0.606107 10 1 0 -0.299996 -3.142356 0.597386 11 1 0 0.772340 -1.801807 2.366151 12 6 0 -1.508889 -0.024736 -0.340380 13 6 0 -0.856208 0.784903 0.723693 14 6 0 -2.440397 0.468185 -1.171906 15 1 0 -2.781911 1.492997 -1.150923 16 1 0 -2.923345 -0.122261 -1.937229 17 6 0 -1.156592 2.073130 0.955534 18 1 0 -0.695214 2.659667 1.736837 19 1 0 -1.876086 2.633951 0.376581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355023 0.000000 3 C 2.428085 2.815277 0.000000 4 C 1.450284 2.437144 1.353996 0.000000 5 H 3.428725 3.896090 1.090633 2.137763 0.000000 6 H 2.138914 1.090888 3.903416 3.439734 4.980035 7 O 3.048402 3.122840 2.332178 2.663081 2.691317 8 S 2.924421 2.578814 3.194987 3.226036 3.866002 9 O 3.966125 3.177867 4.247881 4.455757 4.926429 10 H 2.182769 3.395926 2.137382 1.087207 2.499847 11 H 1.089843 2.138741 3.389437 2.180479 4.299482 12 C 2.872328 2.521891 1.478393 2.475925 2.194206 13 C 2.472416 1.476754 2.526653 2.882429 3.495703 14 C 4.205399 3.779427 2.442611 3.665923 2.652265 15 H 4.908519 4.227429 3.454076 4.591189 3.731709 16 H 4.857788 4.656747 2.698819 4.027106 2.454956 17 C 3.664004 2.444552 3.783198 4.214025 4.665074 18 H 4.030959 2.705426 4.662454 4.869809 5.614487 19 H 4.586412 3.454706 4.228210 4.913473 4.942828 6 7 8 9 10 6 H 0.000000 7 O 3.906788 0.000000 8 S 3.013267 1.423130 0.000000 9 O 3.274596 2.600289 1.416329 0.000000 10 H 4.307699 3.256558 3.957747 5.292928 0.000000 11 H 2.498639 3.802226 3.554330 4.599992 2.464854 12 C 3.494631 2.705532 3.138603 3.729597 3.472807 13 C 2.190805 3.104376 2.830382 3.123567 3.968462 14 C 4.662536 3.575320 4.132771 4.475244 4.554967 15 H 4.940505 4.336435 4.653752 4.683175 5.541028 16 H 5.611686 3.939477 4.779187 5.242310 4.735737 17 C 2.646852 4.180122 3.676247 3.447639 5.297483 18 H 2.450358 4.858191 4.078152 3.651711 5.926046 19 H 3.727009 4.712503 4.379141 4.025565 5.991539 11 12 13 14 15 11 H 0.000000 12 C 3.960719 0.000000 13 C 3.470001 1.487870 0.000000 14 C 5.290783 1.342428 2.490634 0.000000 15 H 5.988175 2.140345 2.779193 1.080422 0.000000 16 H 5.915914 2.135444 3.489485 1.080548 1.802037 17 C 4.552555 2.490893 1.342948 2.958041 2.723120 18 H 4.738618 3.490403 2.137082 4.038446 3.748944 19 H 5.536109 2.778035 2.140004 2.721544 2.110821 16 17 18 19 16 H 0.000000 17 C 4.038470 0.000000 18 H 5.118833 1.080430 0.000000 19 H 3.747956 1.080453 1.801504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642601 1.0387453 0.8979172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5874267636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.666624130247E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055515 -0.000338512 0.000514257 2 6 -0.003528513 -0.000767567 0.003167199 3 6 -0.004776039 -0.001455488 0.003197838 4 6 -0.000544174 -0.000476655 0.000508072 5 1 -0.000696654 -0.000168782 0.000480220 6 1 -0.000433929 -0.000067494 0.000357079 7 8 0.006022713 0.000494045 -0.004355646 8 16 0.004676468 0.002119400 -0.005572857 9 8 0.001694171 0.001185234 0.000622912 10 1 0.000077674 -0.000008934 -0.000016917 11 1 0.000112607 -0.000021850 -0.000070166 12 6 -0.002098251 -0.000792231 0.001548621 13 6 -0.001790376 -0.000724821 0.001415727 14 6 0.000580492 0.000668029 -0.000446602 15 1 0.000294201 0.000099186 -0.000195372 16 1 0.000012678 0.000087467 -0.000036986 17 6 0.000246031 0.000096630 -0.000822385 18 1 0.000029203 0.000035291 -0.000095445 19 1 0.000177213 0.000037051 -0.000199550 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022713 RMS 0.001840902 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 = 0.004686149 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 2.74574 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173565 -1.276062 1.625332 2 6 0 0.088443 0.075089 1.609247 3 6 0 -1.160530 -1.460724 -0.396756 4 6 0 -0.467977 -2.069737 0.593027 5 1 0 -1.521398 -2.013838 -1.264769 6 1 0 0.629359 0.690420 2.329559 7 8 0 0.923756 -0.780879 -1.306526 8 16 0 1.628423 0.146923 -0.492264 9 8 0 1.874109 1.536583 -0.604321 10 1 0 -0.296704 -3.143511 0.596916 11 1 0 0.777517 -1.803207 2.363556 12 6 0 -1.516638 -0.027777 -0.334307 13 6 0 -0.863018 0.782007 0.729046 14 6 0 -2.438335 0.470600 -1.173738 15 1 0 -2.769681 1.498844 -1.159659 16 1 0 -2.922512 -0.118514 -1.939274 17 6 0 -1.155669 2.073619 0.952536 18 1 0 -0.693636 2.661452 1.732485 19 1 0 -1.868886 2.636134 0.367410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353925 0.000000 3 C 2.429557 2.818279 0.000000 4 C 1.451602 2.437741 1.352847 0.000000 5 H 3.430727 3.900662 1.090691 2.136404 0.000000 6 H 2.137929 1.090905 3.906906 3.440662 4.985775 7 O 3.066559 3.151533 2.373630 2.684470 2.738742 8 S 2.936956 2.606347 3.220545 3.238261 3.897053 9 O 3.971671 3.197569 4.270359 4.463693 4.956929 10 H 2.183153 3.395959 2.136669 1.087355 2.498381 11 H 1.089777 2.138177 3.390080 2.181070 4.300478 12 C 2.873184 2.522751 1.477853 2.475730 2.193221 13 C 2.472546 1.476403 2.527011 2.882187 3.496500 14 C 4.208045 3.779688 2.442642 3.668389 2.649809 15 H 4.911107 4.226440 3.454045 4.593965 3.729369 16 H 4.861278 4.657825 2.699161 4.030454 2.451598 17 C 3.666045 2.444015 3.783146 4.215396 4.664494 18 H 4.033304 2.704831 4.663045 4.871697 5.614895 19 H 4.589036 3.454308 4.227287 4.915146 4.940343 6 7 8 9 10 6 H 0.000000 7 O 3.933511 0.000000 8 S 3.042401 1.421406 0.000000 9 O 3.297430 2.601325 1.415653 0.000000 10 H 4.307978 3.270267 3.964768 5.297044 0.000000 11 H 2.498256 3.812617 3.561286 4.600544 2.464018 12 C 3.495325 2.732746 3.153868 3.743968 3.473214 13 C 2.190256 3.127096 2.846438 3.136736 3.968358 14 C 4.661777 3.589915 4.136145 4.478585 4.558903 15 H 4.937780 4.342831 4.649347 4.677029 5.545506 16 H 5.611871 3.953843 4.782814 5.246810 4.741069 17 C 2.644950 4.192318 3.681138 3.448444 5.299315 18 H 2.447811 4.868387 4.082196 3.649562 5.928294 19 H 3.725192 4.719840 4.377943 4.020358 5.994057 11 12 13 14 15 11 H 0.000000 12 C 3.961536 0.000000 13 C 3.470780 1.487847 0.000000 14 C 5.293803 1.342590 2.489817 0.000000 15 H 5.991594 2.140535 2.777845 1.080405 0.000000 16 H 5.919692 2.135564 3.488894 1.080521 1.801944 17 C 4.556091 2.490408 1.343076 2.955663 2.719700 18 H 4.742965 3.490116 2.137263 4.036080 3.745146 19 H 5.540378 2.777212 2.140172 2.718262 2.106372 16 17 18 19 16 H 0.000000 17 C 4.036055 0.000000 18 H 5.116435 1.080436 0.000000 19 H 3.744196 1.080496 1.801467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2606255 1.0311966 0.8929001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1082095499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000202 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172680027111E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-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 6 -0.000116927 -0.000324177 0.000475687 2 6 -0.003209124 -0.000736320 0.002827316 3 6 -0.004298569 -0.001292363 0.002953463 4 6 -0.000572925 -0.000435594 0.000523748 5 1 -0.000628006 -0.000146911 0.000453342 6 1 -0.000400778 -0.000068869 0.000323822 7 8 0.005575437 0.000436899 -0.004060217 8 16 0.004385950 0.002005259 -0.005240855 9 8 0.001613245 0.001108963 0.000606371 10 1 0.000054112 -0.000009931 -0.000009158 11 1 0.000094144 -0.000017656 -0.000059576 12 6 -0.002031722 -0.000726812 0.001492498 13 6 -0.001752681 -0.000668668 0.001382864 14 6 0.000559506 0.000572875 -0.000416786 15 1 0.000270692 0.000081691 -0.000176781 16 1 0.000024777 0.000079463 -0.000043440 17 6 0.000233326 0.000077913 -0.000755243 18 1 0.000035896 0.000034451 -0.000095728 19 1 0.000163648 0.000029785 -0.000181329 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575437 RMS 0.001708540 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 = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.004817134 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 3.05088 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173031 -1.277332 1.627378 2 6 0 0.075527 0.072131 1.620483 3 6 0 -1.177742 -1.465741 -0.384771 4 6 0 -0.470468 -2.071581 0.595206 5 1 0 -1.551864 -2.021872 -1.245281 6 1 0 0.610802 0.687437 2.345037 7 8 0 0.940703 -0.779508 -1.318824 8 16 0 1.635089 0.149936 -0.500276 9 8 0 1.879062 1.540000 -0.602455 10 1 0 -0.294278 -3.144699 0.596783 11 1 0 0.782196 -1.804497 2.361200 12 6 0 -1.524702 -0.030809 -0.327990 13 6 0 -0.870167 0.779094 0.734661 14 6 0 -2.436225 0.472813 -1.175590 15 1 0 -2.757593 1.504278 -1.168254 16 1 0 -2.921130 -0.114899 -1.941704 17 6 0 -1.154740 2.074075 0.949601 18 1 0 -0.691661 2.663312 1.727872 19 1 0 -1.861766 2.638163 0.358436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352998 0.000000 3 C 2.430808 2.820776 0.000000 4 C 1.452687 2.438197 1.351900 0.000000 5 H 3.432458 3.904594 1.090746 2.135247 0.000000 6 H 2.137053 1.090916 3.909849 3.441400 4.990778 7 O 3.085004 3.180148 2.414783 2.706356 2.785995 8 S 2.949851 2.633611 3.245885 3.250936 3.927907 9 O 3.977443 3.216960 4.292541 4.471934 4.987125 10 H 2.183475 3.395985 2.136085 1.087487 2.497091 11 H 1.089716 2.137703 3.390644 2.181567 4.301371 12 C 2.873948 2.523465 1.477374 2.475571 2.192372 13 C 2.472669 1.476081 2.527255 2.881936 3.497184 14 C 4.210445 3.779877 2.442778 3.670675 2.647717 15 H 4.913396 4.225479 3.454097 4.596466 3.727392 16 H 4.864507 4.658767 2.699670 4.033641 2.448763 17 C 3.668008 2.443649 3.783038 4.216668 4.663904 18 H 4.035649 2.704501 4.663541 4.873507 5.615206 19 H 4.591482 3.454040 4.226378 4.916651 4.938003 6 7 8 9 10 6 H 0.000000 7 O 3.960384 0.000000 8 S 3.071462 1.419879 0.000000 9 O 3.320099 2.602656 1.415006 0.000000 10 H 4.308228 3.284639 3.972482 5.301696 0.000000 11 H 2.497873 3.823389 3.568653 4.601307 2.463352 12 C 3.495902 2.760529 3.169642 3.758773 3.473537 13 C 2.189745 3.150443 2.863079 3.150415 3.968225 14 C 4.661036 3.604506 4.139553 4.482084 4.562415 15 H 4.935234 4.349223 4.645007 4.671185 5.549438 16 H 5.611990 3.967800 4.786124 5.251106 4.745941 17 C 2.643321 4.204708 3.686136 3.449357 5.300988 18 H 2.445687 4.878522 4.086009 3.647036 5.930452 19 H 3.723642 4.727315 4.376832 4.015354 5.996275 11 12 13 14 15 11 H 0.000000 12 C 3.962258 0.000000 13 C 3.471437 1.487812 0.000000 14 C 5.296532 1.342734 2.489057 0.000000 15 H 5.994593 2.140690 2.776572 1.080394 0.000000 16 H 5.923204 2.135686 3.488352 1.080494 1.801861 17 C 4.559348 2.489909 1.343189 2.953419 2.716453 18 H 4.747070 3.489816 2.137430 4.033842 3.741521 19 H 5.544261 2.776365 2.140315 2.715139 2.102138 16 17 18 19 16 H 0.000000 17 C 4.033780 0.000000 18 H 5.114174 1.080439 0.000000 19 H 3.740621 1.080536 1.801426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2571119 1.0235818 0.8878110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6297879734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270407748781E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-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=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180238 -0.000301993 0.000443576 2 6 -0.002897802 -0.000692919 0.002510833 3 6 -0.003867952 -0.001146898 0.002713203 4 6 -0.000612177 -0.000395562 0.000535374 5 1 -0.000561876 -0.000126946 0.000422732 6 1 -0.000364764 -0.000068078 0.000290006 7 8 0.005163067 0.000402312 -0.003780739 8 16 0.004102285 0.001880562 -0.004888898 9 8 0.001520913 0.001026678 0.000577191 10 1 0.000032973 -0.000010437 -0.000001485 11 1 0.000076657 -0.000014083 -0.000050350 12 6 -0.001935706 -0.000660058 0.001413389 13 6 -0.001681083 -0.000606320 0.001321901 14 6 0.000524696 0.000471212 -0.000377296 15 1 0.000245935 0.000064670 -0.000158629 16 1 0.000032644 0.000069052 -0.000045561 17 6 0.000214056 0.000054353 -0.000672099 18 1 0.000039784 0.000031381 -0.000092039 19 1 0.000148586 0.000023073 -0.000161109 ------------------------------------------------------------------- Cartesian Forces: Max 0.005163067 RMS 0.001579468 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 = 0.005030213 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 3.35603 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172148 -1.278640 1.629456 2 6 0 0.062862 0.069146 1.631316 3 6 0 -1.194609 -1.470560 -0.372826 4 6 0 -0.473349 -2.073412 0.597669 5 1 0 -1.581676 -2.029634 -1.225731 6 1 0 0.592545 0.684290 2.360114 7 8 0 0.957793 -0.778123 -1.331308 8 16 0 1.641880 0.153006 -0.508383 9 8 0 1.884127 1.543440 -0.600539 10 1 0 -0.292767 -3.145919 0.597050 11 1 0 0.786326 -1.805689 2.359084 12 6 0 -1.532999 -0.033815 -0.321498 13 6 0 -0.877564 0.776198 0.740455 14 6 0 -2.434122 0.474766 -1.177416 15 1 0 -2.745749 1.509235 -1.176678 16 1 0 -2.919329 -0.111553 -1.944369 17 6 0 -1.153836 2.074469 0.946806 18 1 0 -0.689375 2.665150 1.723158 19 1 0 -1.854818 2.640022 0.349808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352210 0.000000 3 C 2.431870 2.822856 0.000000 4 C 1.453586 2.438545 1.351114 0.000000 5 H 3.433946 3.907954 1.090794 2.134267 0.000000 6 H 2.136279 1.090924 3.912322 3.441986 4.995089 7 O 3.103850 3.208724 2.455808 2.728901 2.833078 8 S 2.963119 2.660572 3.271088 3.264121 3.958513 9 O 3.983452 3.236005 4.314472 4.480516 5.016924 10 H 2.183745 3.396001 2.135605 1.087604 2.495979 11 H 1.089658 2.137301 3.391129 2.181981 4.302150 12 C 2.874602 2.524055 1.476950 2.475416 2.191644 13 C 2.472766 1.475789 2.527417 2.881676 3.497765 14 C 4.212553 3.780004 2.442959 3.672706 2.645944 15 H 4.915359 4.224569 3.454185 4.598638 3.725731 16 H 4.867396 4.659574 2.700241 4.036541 2.446383 17 C 3.669820 2.443405 3.782899 4.217805 4.663329 18 H 4.037880 2.704354 4.663958 4.875178 5.615438 19 H 4.593691 3.453862 4.225513 4.917962 4.935851 6 7 8 9 10 6 H 0.000000 7 O 3.987312 0.000000 8 S 3.100265 1.418514 0.000000 9 O 3.342423 2.604184 1.414385 0.000000 10 H 4.308443 3.299838 3.980923 5.306900 0.000000 11 H 2.497509 3.834617 3.576426 4.602304 2.462808 12 C 3.496378 2.788863 3.185857 3.773904 3.473773 13 C 2.189283 3.174375 2.880202 3.164469 3.968067 14 C 4.660336 3.619185 4.143058 4.485770 4.565467 15 H 4.932914 4.355702 4.640826 4.665711 5.552810 16 H 5.612059 3.981487 4.789225 5.255290 4.750265 17 C 2.641947 4.217353 3.691290 3.450433 5.302474 18 H 2.443938 4.888666 4.089669 3.644271 5.932448 19 H 3.722338 4.735045 4.375916 4.010656 5.998187 11 12 13 14 15 11 H 0.000000 12 C 3.962869 0.000000 13 C 3.471978 1.487770 0.000000 14 C 5.298924 1.342860 2.488366 0.000000 15 H 5.997157 2.140817 2.775403 1.080388 0.000000 16 H 5.926355 2.135805 3.487863 1.080469 1.801786 17 C 4.562279 2.489422 1.343285 2.951357 2.713460 18 H 4.750841 3.489517 2.137582 4.031781 3.738163 19 H 5.547718 2.775540 2.140437 2.712258 2.098237 16 17 18 19 16 H 0.000000 17 C 4.031694 0.000000 18 H 5.112096 1.080439 0.000000 19 H 3.737325 1.080570 1.801383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2537333 1.0158845 0.8826485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1519259659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360156596093E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=3.24D-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 6 -0.000243595 -0.000277019 0.000418892 2 6 -0.002600087 -0.000641682 0.002218365 3 6 -0.003479910 -0.001016744 0.002481057 4 6 -0.000657701 -0.000358520 0.000546347 5 1 -0.000499928 -0.000109072 0.000390354 6 1 -0.000327725 -0.000065538 0.000256850 7 8 0.004787598 0.000384317 -0.003522113 8 16 0.003834126 0.001750500 -0.004531193 9 8 0.001422453 0.000943369 0.000538628 10 1 0.000013708 -0.000010863 0.000006311 11 1 0.000060069 -0.000011234 -0.000041829 12 6 -0.001819883 -0.000594318 0.001318914 13 6 -0.001585720 -0.000542382 0.001240937 14 6 0.000477734 0.000370402 -0.000331108 15 1 0.000220966 0.000048811 -0.000141313 16 1 0.000036438 0.000057479 -0.000044178 17 6 0.000187796 0.000028536 -0.000579503 18 1 0.000040976 0.000026827 -0.000085278 19 1 0.000132686 0.000017133 -0.000140142 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787598 RMS 0.001456146 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 = 0.005261921 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 3.66117 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170860 -1.279966 1.631604 2 6 0 0.050485 0.066162 1.641734 3 6 0 -1.211177 -1.475202 -0.360937 4 6 0 -0.476712 -2.075233 0.600445 5 1 0 -1.610770 -2.037113 -1.206219 6 1 0 0.574754 0.681033 2.374669 7 8 0 0.975103 -0.776674 -1.344028 8 16 0 1.648816 0.156118 -0.516559 9 8 0 1.889286 1.546892 -0.598603 10 1 0 -0.292251 -3.147183 0.597799 11 1 0 0.789839 -1.806801 2.357239 12 6 0 -1.541455 -0.036778 -0.314899 13 6 0 -0.885122 0.773345 0.746351 14 6 0 -2.432088 0.476416 -1.179173 15 1 0 -2.734243 1.513672 -1.184900 16 1 0 -2.917260 -0.108586 -1.947118 17 6 0 -1.153000 2.074775 0.944224 18 1 0 -0.686881 2.666878 1.718495 19 1 0 -1.848134 2.641698 0.341658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351537 0.000000 3 C 2.432769 2.824586 0.000000 4 C 1.454334 2.438810 1.350457 0.000000 5 H 3.435217 3.910801 1.090834 2.133442 0.000000 6 H 2.135602 1.090926 3.914389 3.442450 4.998759 7 O 3.123219 3.237293 2.496844 2.752272 2.880007 8 S 2.976794 2.687189 3.296208 3.277881 3.988834 9 O 3.989729 3.254668 4.336175 4.489483 5.046254 10 H 2.183970 3.396006 2.135211 1.087708 2.495041 11 H 1.089604 2.136956 3.391534 2.182323 4.302813 12 C 2.875137 2.524536 1.476573 2.475244 2.191026 13 C 2.472824 1.475526 2.527521 2.881404 3.498252 14 C 4.214342 3.780078 2.443142 3.674432 2.644452 15 H 4.916984 4.223726 3.454275 4.600451 3.724342 16 H 4.869894 4.660247 2.700801 4.039066 2.444395 17 C 3.671428 2.443240 3.782746 4.218782 4.662787 18 H 4.039907 2.704316 4.664306 4.876662 5.615608 19 H 4.595622 3.453742 4.224715 4.919066 4.933917 6 7 8 9 10 6 H 0.000000 7 O 4.014212 0.000000 8 S 3.128634 1.417285 0.000000 9 O 3.364232 2.605830 1.413792 0.000000 10 H 4.308620 3.316051 3.990156 5.312705 0.000000 11 H 2.497175 3.846408 3.584635 4.603590 2.462351 12 C 3.496766 2.817733 3.202454 3.789259 3.473925 13 C 2.188876 3.198856 2.897715 3.178775 3.967885 14 C 4.659695 3.634056 4.146737 4.489682 4.568042 15 H 4.930851 4.362369 4.636901 4.660673 5.555621 16 H 5.612086 3.995066 4.792246 5.259466 4.753983 17 C 2.640800 4.230330 3.696662 3.451736 5.303749 18 H 2.442512 4.898908 4.093271 3.641421 5.934223 19 H 3.721253 4.743151 4.375306 4.006369 5.999794 11 12 13 14 15 11 H 0.000000 12 C 3.963361 0.000000 13 C 3.472406 1.487724 0.000000 14 C 5.300952 1.342968 2.487752 0.000000 15 H 5.999287 2.140921 2.774359 1.080385 0.000000 16 H 5.929081 2.135915 3.487429 1.080445 1.801719 17 C 4.564851 2.488965 1.343366 2.949514 2.710782 18 H 4.754208 3.489233 2.137716 4.029932 3.735142 19 H 5.550730 2.774771 2.140540 2.709682 2.094759 16 17 18 19 16 H 0.000000 17 C 4.029831 0.000000 18 H 5.110236 1.080439 0.000000 19 H 3.734380 1.080601 1.801339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504988 1.0080879 0.8774077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6741292726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000210 -0.000041 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442353421010E-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 6 -0.000305212 -0.000252872 0.000401783 2 6 -0.002319083 -0.000586047 0.001949492 3 6 -0.003129321 -0.000899661 0.002259094 4 6 -0.000705566 -0.000325836 0.000558469 5 1 -0.000442828 -0.000093251 0.000357431 6 1 -0.000290882 -0.000061620 0.000225102 7 8 0.004447262 0.000377918 -0.003284699 8 16 0.003585284 0.001618930 -0.004178621 9 8 0.001321929 0.000862091 0.000493741 10 1 -0.000003931 -0.000011457 0.000014279 11 1 0.000044418 -0.000009164 -0.000033629 12 6 -0.001692001 -0.000531301 0.001215503 13 6 -0.001475171 -0.000480207 0.001147126 14 6 0.000421037 0.000275904 -0.000280876 15 1 0.000196419 0.000034571 -0.000124936 16 1 0.000036702 0.000045785 -0.000040259 17 6 0.000154771 0.000002676 -0.000483208 18 1 0.000039793 0.000021514 -0.000076412 19 1 0.000116379 0.000012025 -0.000119380 ------------------------------------------------------------------- Cartesian Forces: Max 0.004447262 RMS 0.001340000 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 = 0.005469417 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 3.96631 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169112 -1.281303 1.633864 2 6 0 0.038440 0.063204 1.651718 3 6 0 -1.227469 -1.479677 -0.349127 4 6 0 -0.480639 -2.077053 0.603570 5 1 0 -1.639084 -2.044296 -1.186841 6 1 0 0.557586 0.677718 2.388586 7 8 0 0.992699 -0.775118 -1.357026 8 16 0 1.655921 0.159262 -0.524786 9 8 0 1.894519 1.550347 -0.596677 10 1 0 -0.292824 -3.148510 0.599124 11 1 0 0.792653 -1.807855 2.355713 12 6 0 -1.550002 -0.039683 -0.308256 13 6 0 -0.892763 0.770558 0.752276 14 6 0 -2.430189 0.477738 -1.180813 15 1 0 -2.723172 1.517565 -1.192877 16 1 0 -2.915084 -0.106072 -1.949811 17 6 0 -1.152286 2.074971 0.941919 18 1 0 -0.684298 2.668426 1.714024 19 1 0 -1.841816 2.643180 0.334104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350960 0.000000 3 C 2.433525 2.826020 0.000000 4 C 1.454957 2.439008 1.349905 0.000000 5 H 3.436293 3.913191 1.090865 2.132754 0.000000 6 H 2.135013 1.090924 3.916101 3.442813 5.001840 7 O 3.143238 3.265875 2.537993 2.776634 2.926783 8 S 2.990919 2.713419 3.321282 3.292291 4.018836 9 O 3.996321 3.272905 4.357652 4.498889 5.075047 10 H 2.184155 3.395997 2.134887 1.087802 2.494268 11 H 1.089553 2.136658 3.391865 2.182601 4.303364 12 C 2.875553 2.524923 1.476238 2.475043 2.190507 13 C 2.472835 1.475292 2.527583 2.881119 3.498653 14 C 4.215804 3.780106 2.443299 3.675830 2.643206 15 H 4.918276 4.222960 3.454346 4.601897 3.723189 16 H 4.871977 4.660791 2.701301 4.041169 2.442747 17 C 3.672800 2.443123 3.782589 4.219585 4.662291 18 H 4.041670 2.704332 4.664589 4.877926 5.615727 19 H 4.597257 3.453657 4.224000 4.919961 4.932221 6 7 8 9 10 6 H 0.000000 7 O 4.040998 0.000000 8 S 3.156402 1.416175 0.000000 9 O 3.385361 2.607527 1.413229 0.000000 10 H 4.308758 3.333479 4.000267 5.319179 0.000000 11 H 2.496880 3.858885 3.593335 4.605240 2.461955 12 C 3.497078 2.847124 3.219380 3.804748 3.473994 13 C 2.188525 3.223855 2.915538 3.193225 3.967679 14 C 4.659120 3.649228 4.150674 4.493863 4.570139 15 H 4.929056 4.369330 4.633334 4.656136 5.557887 16 H 5.612081 4.008714 4.795329 5.263741 4.757073 17 C 2.639853 4.243716 3.702322 3.453336 5.304803 18 H 2.441357 4.909345 4.096926 3.638645 5.935739 19 H 3.720358 4.751753 4.375123 4.002604 6.001106 11 12 13 14 15 11 H 0.000000 12 C 3.963735 0.000000 13 C 3.472730 1.487677 0.000000 14 C 5.302609 1.343060 2.487218 0.000000 15 H 6.000994 2.141005 2.773452 1.080382 0.000000 16 H 5.931350 2.136014 3.487052 1.080423 1.801659 17 C 4.567049 2.488550 1.343432 2.947912 2.708457 18 H 4.757125 3.488971 2.137831 4.028317 3.732501 19 H 5.553291 2.774083 2.140626 2.707452 2.091762 16 17 18 19 16 H 0.000000 17 C 4.028214 0.000000 18 H 5.108613 1.080439 0.000000 19 H 3.731830 1.080626 1.801296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2474126 1.0001765 0.8720813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1958126523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000220 -0.000053 0.000114 Rot= 1.000000 0.000068 0.000030 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517491171905E-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=6.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363401 -0.000231787 0.000391701 2 6 -0.002056573 -0.000528671 0.001703610 3 6 -0.002811427 -0.000793896 0.002048311 4 6 -0.000752225 -0.000298216 0.000572200 5 1 -0.000390715 -0.000079355 0.000324708 6 1 -0.000255075 -0.000056658 0.000195240 7 8 0.004138266 0.000379003 -0.003066396 8 16 0.003356569 0.001488788 -0.003839275 9 8 0.001222457 0.000784611 0.000445253 10 1 -0.000019995 -0.000012328 0.000022299 11 1 0.000029810 -0.000007870 -0.000025581 12 6 -0.001558134 -0.000472211 0.001108407 13 6 -0.001356421 -0.000422048 0.001046518 14 6 0.000357475 0.000191356 -0.000228942 15 1 0.000172698 0.000022226 -0.000109493 16 1 0.000034173 0.000034748 -0.000034727 17 6 0.000115860 -0.000021487 -0.000387948 18 1 0.000036670 0.000016064 -0.000066352 19 1 0.000099988 0.000007729 -0.000099534 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138266 RMS 0.001231777 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 = 0.005621024 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 4.27144 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166855 -1.282652 1.636284 2 6 0 0.026773 0.060295 1.661245 3 6 0 -1.243484 -1.483991 -0.337426 4 6 0 -0.485203 -2.078884 0.607085 5 1 0 -1.666549 -2.051171 -1.167701 6 1 0 0.541191 0.674398 2.401752 7 8 0 1.010634 -0.773418 -1.370335 8 16 0 1.663215 0.162424 -0.533046 9 8 0 1.899811 1.553798 -0.594788 10 1 0 -0.294585 -3.149924 0.601121 11 1 0 0.794686 -1.808879 2.354571 12 6 0 -1.558577 -0.042519 -0.301629 13 6 0 -0.900416 0.767853 0.758166 14 6 0 -2.428495 0.478717 -1.182292 15 1 0 -2.712632 1.520903 -1.200552 16 1 0 -2.912958 -0.104054 -1.952322 17 6 0 -1.151752 2.075040 0.939944 18 1 0 -0.681751 2.669741 1.709865 19 1 0 -1.835975 2.644453 0.327244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350464 0.000000 3 C 2.434158 2.827200 0.000000 4 C 1.455477 2.439152 1.349440 0.000000 5 H 3.437197 3.915172 1.090887 2.132185 0.000000 6 H 2.134505 1.090916 3.917500 3.443091 5.004382 7 O 3.164023 3.294471 2.579315 2.802135 2.973386 8 S 3.005550 2.739213 3.346319 3.307425 4.048471 9 O 4.003281 3.290669 4.378893 4.508788 5.103230 10 H 2.184306 3.395974 2.134622 1.087886 2.493647 11 H 1.089506 2.136399 3.392128 2.182824 4.303810 12 C 2.875856 2.525228 1.475942 2.474808 2.190073 13 C 2.472798 1.475083 2.527611 2.880823 3.498974 14 C 4.216946 3.780095 2.443414 3.676898 2.642179 15 H 4.919248 4.222274 3.454384 4.602984 3.722242 16 H 4.873647 4.661212 2.701714 4.042835 2.441399 17 C 3.673922 2.443029 3.782432 4.220209 4.661845 18 H 4.043136 2.704362 4.664808 4.878954 5.615801 19 H 4.598594 3.453587 4.223374 4.920652 4.930766 6 7 8 9 10 6 H 0.000000 7 O 4.067578 0.000000 8 S 3.183410 1.415173 0.000000 9 O 3.405649 2.609223 1.412697 0.000000 10 H 4.308855 3.352315 4.011354 5.326403 0.000000 11 H 2.496628 3.872175 3.602597 4.607343 2.461605 12 C 3.497322 2.877011 3.236588 3.820290 3.473988 13 C 2.188228 3.249330 2.933595 3.207720 3.967451 14 C 4.658616 3.664807 4.154955 4.498354 4.571780 15 H 4.927528 4.376693 4.630234 4.652168 5.559640 16 H 5.612049 4.022603 4.798616 5.268218 4.759545 17 C 2.639079 4.257583 3.708347 3.455304 5.305637 18 H 2.440428 4.920075 4.100751 3.636098 5.936978 19 H 3.719627 4.760966 4.375489 3.999471 6.002141 11 12 13 14 15 11 H 0.000000 12 C 3.963996 0.000000 13 C 3.472956 1.487630 0.000000 14 C 5.303903 1.343136 2.486765 0.000000 15 H 6.002301 2.141074 2.772686 1.080379 0.000000 16 H 5.933159 2.136100 3.486731 1.080404 1.801603 17 C 4.568874 2.488185 1.343484 2.946558 2.706499 18 H 4.759574 3.488737 2.137925 4.026943 3.730259 19 H 5.555411 2.773491 2.140699 2.705585 2.089271 16 17 18 19 16 H 0.000000 17 C 4.026847 0.000000 18 H 5.107234 1.080439 0.000000 19 H 3.729692 1.080646 1.801253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444755 0.9921393 0.8666619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7164404454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000235 -0.000066 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586096401037E-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=1.37D-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 6 -0.000416621 -0.000214828 0.000387543 2 6 -0.001813687 -0.000471610 0.001480237 3 6 -0.002522284 -0.000698133 0.001849187 4 6 -0.000794531 -0.000275743 0.000586969 5 1 -0.000343498 -0.000067265 0.000292659 6 1 -0.000220942 -0.000050977 0.000167589 7 8 0.003855874 0.000384233 -0.002864009 8 16 0.003147094 0.001362357 -0.003518866 9 8 0.001126362 0.000711829 0.000395439 10 1 -0.000034392 -0.000013461 0.000030159 11 1 0.000016376 -0.000007291 -0.000017669 12 6 -0.001422953 -0.000417826 0.001001760 13 6 -0.001235005 -0.000369263 0.000944040 14 6 0.000290079 0.000118781 -0.000177346 15 1 0.000150083 0.000011910 -0.000094974 16 1 0.000029637 0.000024883 -0.000028365 17 6 0.000072516 -0.000042722 -0.000297378 18 1 0.000032084 0.000010938 -0.000055867 19 1 0.000083807 0.000004190 -0.000081108 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855874 RMS 0.001131753 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 = 0.005693174 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 4.57657 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164042 -1.284021 1.638911 2 6 0 0.015530 0.057455 1.670290 3 6 0 -1.259207 -1.488144 -0.325873 4 6 0 -0.490462 -2.080742 0.611032 5 1 0 -1.693087 -2.057723 -1.148911 6 1 0 0.525710 0.671124 2.414065 7 8 0 1.028940 -0.771544 -1.383973 8 16 0 1.670721 0.165591 -0.541328 9 8 0 1.905150 1.557237 -0.592960 10 1 0 -0.297619 -3.151453 0.603882 11 1 0 0.795856 -1.809904 2.353881 12 6 0 -1.567119 -0.045275 -0.295070 13 6 0 -0.908017 0.765242 0.763963 14 6 0 -2.427069 0.479357 -1.183567 15 1 0 -2.702717 1.523693 -1.207861 16 1 0 -2.911029 -0.102548 -1.954546 17 6 0 -1.151459 2.074969 0.938341 18 1 0 -0.679366 2.670789 1.706115 19 1 0 -1.830721 2.645506 0.321157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350036 0.000000 3 C 2.434682 2.828161 0.000000 4 C 1.455911 2.439251 1.349048 0.000000 5 H 3.437949 3.916789 1.090900 2.131721 0.000000 6 H 2.134071 1.090905 3.918625 3.443298 5.006442 7 O 3.185673 3.323065 2.620822 2.828891 3.019758 8 S 3.020745 2.764526 3.371311 3.323350 4.077681 9 O 4.010668 3.307916 4.399868 4.519231 5.130724 10 H 2.184427 3.395936 2.134407 1.087962 2.493162 11 H 1.089461 2.136174 3.392329 2.183001 4.304161 12 C 2.876055 2.525464 1.475680 2.474538 2.189717 13 C 2.472716 1.474900 2.527613 2.880515 3.499222 14 C 4.217788 3.780052 2.443481 3.677654 2.641345 15 H 4.919926 4.221667 3.454387 4.603738 3.721474 16 H 4.874923 4.661522 2.702031 4.044081 2.440316 17 C 3.674799 2.442943 3.782277 4.220662 4.661450 18 H 4.044301 2.704381 4.664967 4.879748 5.615837 19 H 4.599645 3.453521 4.222836 4.921153 4.929544 6 7 8 9 10 6 H 0.000000 7 O 4.093852 0.000000 8 S 3.209511 1.414268 0.000000 9 O 3.424946 2.610875 1.412198 0.000000 10 H 4.308913 3.372728 4.023512 5.334453 0.000000 11 H 2.496418 3.886396 3.612507 4.609994 2.461288 12 C 3.497509 2.907352 3.254030 3.835809 3.473916 13 C 2.187982 3.275232 2.951823 3.222174 3.967205 14 C 4.658179 3.680885 4.159663 4.503195 4.572998 15 H 4.926252 4.384563 4.627706 4.648835 5.560927 16 H 5.611997 4.036888 4.802241 5.272986 4.761438 17 C 2.638453 4.271993 3.714814 3.457715 5.306260 18 H 2.439685 4.931188 4.104866 3.633933 5.937942 19 H 3.719034 4.770887 4.376523 3.997083 6.002922 11 12 13 14 15 11 H 0.000000 12 C 3.964153 0.000000 13 C 3.473097 1.487584 0.000000 14 C 5.304857 1.343197 2.486388 0.000000 15 H 6.003240 2.141128 2.772055 1.080375 0.000000 16 H 5.934527 2.136173 3.486461 1.080388 1.801552 17 C 4.570342 2.487872 1.343523 2.945446 2.704902 18 H 4.761564 3.488531 2.137999 4.025805 3.728409 19 H 5.557118 2.772999 2.140760 2.704077 2.087280 16 17 18 19 16 H 0.000000 17 C 4.025725 0.000000 18 H 5.106090 1.080440 0.000000 19 H 3.727961 1.080660 1.801212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416851 0.9839710 0.8611430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2356383103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000255 -0.000080 0.000149 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648706055745E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000463536 -0.000202115 0.000387859 2 6 -0.001591229 -0.000416485 0.001279041 3 6 -0.002258841 -0.000611505 0.001662041 4 6 -0.000829778 -0.000257947 0.000601496 5 1 -0.000300975 -0.000056804 0.000261644 6 1 -0.000189009 -0.000044900 0.000142379 7 8 0.003595160 0.000390964 -0.002674137 8 16 0.002955129 0.001241349 -0.003221084 9 8 0.001035311 0.000644128 0.000346098 10 1 -0.000046977 -0.000014747 0.000037591 11 1 0.000004247 -0.000007323 -0.000009975 12 6 -0.001290016 -0.000368595 0.000898671 13 6 -0.001115191 -0.000322482 0.000843523 14 6 0.000221799 0.000058888 -0.000127862 15 1 0.000128788 0.000003634 -0.000081402 16 1 0.000023843 0.000016466 -0.000021791 17 6 0.000026613 -0.000060295 -0.000214100 18 1 0.000026516 0.000006432 -0.000045560 19 1 0.000068147 0.000001336 -0.000064431 ------------------------------------------------------------------- Cartesian Forces: Max 0.003595160 RMS 0.001039857 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 = 0.005672487 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 4.88169 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160637 -1.285423 1.641792 2 6 0 0.004751 0.054701 1.678831 3 6 0 -1.274607 -1.492134 -0.314512 4 6 0 -0.496455 -2.082644 0.615442 5 1 0 -1.718616 -2.063934 -1.130585 6 1 0 0.511260 0.667945 2.425438 7 8 0 1.047627 -0.769478 -1.397937 8 16 0 1.678453 0.168752 -0.549624 9 8 0 1.910526 1.560658 -0.591218 10 1 0 -0.301992 -3.153126 0.607484 11 1 0 0.796096 -1.810963 2.353715 12 6 0 -1.575573 -0.047940 -0.288630 13 6 0 -0.915510 0.762734 0.769621 14 6 0 -2.425971 0.479669 -1.184601 15 1 0 -2.693519 1.525953 -1.214735 16 1 0 -2.909426 -0.101540 -1.956402 17 6 0 -1.151470 2.074751 0.937141 18 1 0 -0.677265 2.671556 1.702848 19 1 0 -1.826159 2.646327 0.315898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349668 0.000000 3 C 2.435114 2.828935 0.000000 4 C 1.456272 2.439313 1.348717 0.000000 5 H 3.438567 3.918089 1.090905 2.131346 0.000000 6 H 2.133702 1.090891 3.919514 3.443446 5.008075 7 O 3.208255 3.351620 2.662482 2.856973 3.065811 8 S 3.036559 2.789318 3.396231 3.340118 4.106395 9 O 4.018535 3.324606 4.420541 4.530258 5.157447 10 H 2.184521 3.395884 2.134233 1.088031 2.492799 11 H 1.089419 2.135977 3.392476 2.183137 4.304429 12 C 2.876164 2.525641 1.475448 2.474240 2.189425 13 C 2.472594 1.474738 2.527593 2.880200 3.499402 14 C 4.218363 3.779980 2.443502 3.678129 2.640679 15 H 4.920344 4.221133 3.454354 4.604195 3.720861 16 H 4.875845 4.661733 2.702256 4.044945 2.439466 17 C 3.675449 2.442858 3.782125 4.220956 4.661101 18 H 4.045181 2.704377 4.665070 4.880324 5.615837 19 H 4.600436 3.453454 4.222380 4.921485 4.928534 6 7 8 9 10 6 H 0.000000 7 O 4.119717 0.000000 8 S 3.234583 1.413454 0.000000 9 O 3.443123 2.612455 1.411733 0.000000 10 H 4.308935 3.394844 4.036823 5.343396 0.000000 11 H 2.496250 3.901647 3.623148 4.613287 2.460999 12 C 3.497646 2.938088 3.271661 3.851238 3.473789 13 C 2.187781 3.301498 2.970163 3.236518 3.966945 14 C 4.657806 3.697535 4.164873 4.508419 4.573845 15 H 4.925205 4.393033 4.625852 4.646203 5.561804 16 H 5.611927 4.051702 4.806321 5.278121 4.762814 17 C 2.637954 4.286987 3.721797 3.460635 5.306693 18 H 2.439095 4.942756 4.109388 3.632286 5.938651 19 H 3.718559 4.781590 4.378335 3.995542 6.003480 11 12 13 14 15 11 H 0.000000 12 C 3.964221 0.000000 13 C 3.473163 1.487539 0.000000 14 C 5.305505 1.343247 2.486081 0.000000 15 H 6.003853 2.141171 2.771549 1.080370 0.000000 16 H 5.935497 2.136235 3.486240 1.080375 1.801505 17 C 4.571484 2.487609 1.343551 2.944559 2.703639 18 H 4.763129 3.488352 2.138054 4.024886 3.726926 19 H 5.558449 2.772603 2.140811 2.702902 2.085759 16 17 18 19 16 H 0.000000 17 C 4.024829 0.000000 18 H 5.105166 1.080441 0.000000 19 H 3.726606 1.080670 1.801173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2390366 0.9756730 0.8555210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7532669981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705849394814E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503039 -0.000193046 0.000391020 2 6 -0.001389797 -0.000364609 0.001099766 3 6 -0.002018764 -0.000533448 0.001487225 4 6 -0.000855812 -0.000243953 0.000614069 5 1 -0.000262914 -0.000047861 0.000231975 6 1 -0.000159731 -0.000038751 0.000119750 7 8 0.003351525 0.000397166 -0.002493740 8 16 0.002778680 0.001127076 -0.002947869 9 8 0.000950386 0.000581502 0.000298526 10 1 -0.000057600 -0.000016016 0.000044304 11 1 -0.000006477 -0.000007812 -0.000002631 12 6 -0.001162040 -0.000324612 0.000801328 13 6 -0.001000194 -0.000281778 0.000747841 14 6 0.000155336 0.000011382 -0.000081947 15 1 0.000108999 -0.000002697 -0.000068846 16 1 0.000017443 0.000009587 -0.000015448 17 6 -0.000019737 -0.000073918 -0.000139781 18 1 0.000020407 0.000002693 -0.000035847 19 1 0.000053330 -0.000000907 -0.000049696 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351525 RMS 0.000955765 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 = 0.005555864 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 5.18681 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156619 -1.286872 1.644967 2 6 0 -0.005535 0.052045 1.686858 3 6 0 -1.289646 -1.495957 -0.303391 4 6 0 -0.503199 -2.084604 0.620339 5 1 0 -1.743055 -2.069793 -1.112838 6 1 0 0.497928 0.664903 2.435814 7 8 0 1.066680 -0.767205 -1.412204 8 16 0 1.686426 0.171896 -0.557929 9 8 0 1.915931 1.564054 -0.589583 10 1 0 -0.307731 -3.154963 0.611980 11 1 0 0.795350 -1.812087 2.354135 12 6 0 -1.583892 -0.050510 -0.282347 13 6 0 -0.922850 0.760332 0.775102 14 6 0 -2.425249 0.479677 -1.185362 15 1 0 -2.685114 1.527714 -1.221106 16 1 0 -2.908254 -0.101001 -1.957829 17 6 0 -1.151838 2.074386 0.936362 18 1 0 -0.675559 2.672041 1.700119 19 1 0 -1.822381 2.646908 0.311501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349350 0.000000 3 C 2.435467 2.829548 0.000000 4 C 1.456571 2.439344 1.348437 0.000000 5 H 3.439072 3.919115 1.090904 2.131048 0.000000 6 H 2.133391 1.090874 3.920202 3.443543 5.009341 7 O 3.231804 3.380088 2.704222 2.886397 3.111425 8 S 3.053042 2.813567 3.421043 3.357762 4.134542 9 O 4.026931 3.340716 4.440867 4.541894 5.183321 10 H 2.184593 3.395818 2.134095 1.088093 2.492538 11 H 1.089379 2.135805 3.392579 2.183241 4.304627 12 C 2.876197 2.525767 1.475242 2.473919 2.189189 13 C 2.472441 1.474597 2.527554 2.879882 3.499523 14 C 4.218708 3.779885 2.443480 3.678365 2.640160 15 H 4.920540 4.220663 3.454289 4.604401 3.720383 16 H 4.876461 4.661860 2.702399 4.045481 2.438819 17 C 3.675900 2.442770 3.781974 4.221114 4.660791 18 H 4.045807 2.704347 4.665122 4.880707 5.615805 19 H 4.601000 3.453383 4.221994 4.921669 4.927707 6 7 8 9 10 6 H 0.000000 7 O 4.145076 0.000000 8 S 3.258540 1.412722 0.000000 9 O 3.460091 2.613944 1.411303 0.000000 10 H 4.308925 3.418729 4.051338 5.353274 0.000000 11 H 2.496119 3.917998 3.634601 4.617305 2.460733 12 C 3.497741 2.969134 3.289437 3.866520 3.473620 13 C 2.187620 3.328049 2.988570 3.250694 3.966676 14 C 4.657487 3.714800 4.170644 4.514053 4.574377 15 H 4.924354 4.402173 4.624761 4.644326 5.562339 16 H 5.611843 4.067140 4.810954 5.283679 4.763751 17 C 2.637562 4.302583 3.729359 3.464124 5.306961 18 H 2.438632 4.954832 4.114423 3.631279 5.939135 19 H 3.718183 4.793120 4.381018 3.994935 6.003845 11 12 13 14 15 11 H 0.000000 12 C 3.964213 0.000000 13 C 3.473168 1.487495 0.000000 14 C 5.305891 1.343285 2.485838 0.000000 15 H 6.004186 2.141203 2.771154 1.080365 0.000000 16 H 5.936121 2.136287 3.486063 1.080364 1.801461 17 C 4.572341 2.487390 1.343569 2.943872 2.702675 18 H 4.764317 3.488198 2.138093 4.024161 3.725769 19 H 5.559452 2.772291 2.140853 2.702025 2.084656 16 17 18 19 16 H 0.000000 17 C 4.024132 0.000000 18 H 5.104436 1.080444 0.000000 19 H 3.725585 1.080675 1.801136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365233 0.9672532 0.8497955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2694491050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000306 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758033264043E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534360 -0.000186589 0.000395412 2 6 -0.001209765 -0.000317014 0.000942078 3 6 -0.001800284 -0.000463578 0.001325127 4 6 -0.000871173 -0.000232648 0.000622927 5 1 -0.000229049 -0.000040291 0.000203959 6 1 -0.000133469 -0.000032839 0.000099767 7 8 0.003121052 0.000401368 -0.002320504 8 16 0.002615830 0.001020390 -0.002699725 9 8 0.000872193 0.000523809 0.000253577 10 1 -0.000066119 -0.000017080 0.000050025 11 1 -0.000015724 -0.000008591 0.000004199 12 6 -0.001041043 -0.000285776 0.000711174 13 6 -0.000892376 -0.000246839 0.000659027 14 6 0.000092993 -0.000024722 -0.000040744 15 1 0.000090868 -0.000007262 -0.000057383 16 1 0.000010990 0.000004190 -0.000009646 17 6 -0.000064412 -0.000083662 -0.000075301 18 1 0.000014163 -0.000000251 -0.000027007 19 1 0.000039684 -0.000002616 -0.000036961 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121052 RMS 0.000878975 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 = 0.005352997 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 5.49192 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151978 -1.288382 1.648469 2 6 0 -0.015313 0.049494 1.694373 3 6 0 -1.304285 -1.499611 -0.292554 4 6 0 -0.510680 -2.086632 0.625727 5 1 0 -1.766338 -2.075288 -1.095773 6 1 0 0.485758 0.662027 2.445170 7 8 0 1.086057 -0.764723 -1.426732 8 16 0 1.694648 0.175013 -0.566244 9 8 0 1.921363 1.567415 -0.588072 10 1 0 -0.314822 -3.156977 0.617389 11 1 0 0.793587 -1.813305 2.355194 12 6 0 -1.592034 -0.052981 -0.276256 13 6 0 -0.930003 0.758037 0.780381 14 6 0 -2.424938 0.479411 -1.185829 15 1 0 -2.677565 1.529014 -1.226919 16 1 0 -2.907590 -0.100884 -1.958792 17 6 0 -1.152607 2.073876 0.936008 18 1 0 -0.674338 2.672256 1.697956 19 1 0 -1.819452 2.647246 0.307972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349077 0.000000 3 C 2.435753 2.830028 0.000000 4 C 1.456818 2.439350 1.348200 0.000000 5 H 3.439480 3.919911 1.090897 2.130814 0.000000 6 H 2.133129 1.090855 3.920723 3.443602 5.010301 7 O 3.256315 3.408411 2.745935 2.917122 3.156465 8 S 3.070230 2.837272 3.445704 3.376287 4.162053 9 O 4.035891 3.356241 4.460806 4.554141 5.208280 10 H 2.184645 3.395742 2.133986 1.088150 2.492363 11 H 1.089342 2.135655 3.392645 2.183318 4.304767 12 C 2.876171 2.525853 1.475060 2.473587 2.188999 13 C 2.472265 1.474474 2.527499 2.879564 3.499592 14 C 4.218867 3.779774 2.443426 3.678409 2.639763 15 H 4.920558 4.220251 3.454201 4.604409 3.720017 16 H 4.876827 4.661920 2.702475 4.045752 2.438346 17 C 3.676184 2.442679 3.781823 4.221158 4.660511 18 H 4.046221 2.704294 4.665130 4.880930 5.615742 19 H 4.601374 3.453309 4.221664 4.921732 4.927032 6 7 8 9 10 6 H 0.000000 7 O 4.169845 0.000000 8 S 3.281344 1.412065 0.000000 9 O 3.475809 2.615331 1.410907 0.000000 10 H 4.308888 3.444383 4.067077 5.364097 0.000000 11 H 2.496021 3.935483 3.646933 4.622116 2.460486 12 C 3.497802 3.000391 3.307319 3.881607 3.473423 13 C 2.187492 3.354795 3.007011 3.264667 3.966403 14 C 4.657216 3.732693 4.177025 4.520111 4.574659 15 H 4.923669 4.412030 4.624506 4.643247 5.562602 16 H 5.611749 4.083257 4.816213 5.289696 4.764332 17 C 2.637258 4.318774 3.737554 3.468229 5.307093 18 H 2.438272 4.967444 4.120063 3.631014 5.939431 19 H 3.717889 4.805488 4.384642 3.995325 6.004053 11 12 13 14 15 11 H 0.000000 12 C 3.964146 0.000000 13 C 3.473125 1.487454 0.000000 14 C 5.306062 1.343314 2.485648 0.000000 15 H 6.004292 2.141225 2.770854 1.080359 0.000000 16 H 5.936461 2.136330 3.485923 1.080354 1.801420 17 C 4.572957 2.487208 1.343579 2.943355 2.701967 18 H 4.765188 3.488065 2.138117 4.023604 3.724891 19 H 5.560180 2.772051 2.140887 2.701400 2.083912 16 17 18 19 16 H 0.000000 17 C 4.023606 0.000000 18 H 5.103873 1.080447 0.000000 19 H 3.724846 1.080677 1.801102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2341371 0.9587255 0.8439701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7845472776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000336 -0.000117 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805730492237E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-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=2.36D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557075 -0.000181536 0.000399562 2 6 -0.001051177 -0.000274451 0.000805426 3 6 -0.001601994 -0.000401580 0.001176130 4 6 -0.000875100 -0.000222876 0.000626489 5 1 -0.000199085 -0.000033960 0.000177884 6 1 -0.000110490 -0.000027429 0.000082434 7 8 0.002900749 0.000402595 -0.002153021 8 16 0.002464931 0.000921853 -0.002475956 9 8 0.000800908 0.000470740 0.000211691 10 1 -0.000072477 -0.000017772 0.000054524 11 1 -0.000023474 -0.000009479 0.000010363 12 6 -0.000928525 -0.000251775 0.000629019 13 6 -0.000793367 -0.000217095 0.000578390 14 6 0.000036623 -0.000050861 -0.000004976 15 1 0.000074526 -0.000010304 -0.000047090 16 1 0.000004907 0.000000137 -0.000004576 17 6 -0.000105490 -0.000089886 -0.000020896 18 1 0.000008122 -0.000002446 -0.000019194 19 1 0.000027488 -0.000003876 -0.000026204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900749 RMS 0.000808875 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 = 0.005086098 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 5.79702 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146721 -1.289964 1.652320 2 6 0 -0.024591 0.047053 1.701398 3 6 0 -1.318488 -1.503095 -0.282042 4 6 0 -0.518864 -2.088733 0.631595 5 1 0 -1.788414 -2.080418 -1.079477 6 1 0 0.474742 0.659339 2.453525 7 8 0 1.105699 -0.762035 -1.441466 8 16 0 1.703126 0.178095 -0.574575 9 8 0 1.926822 1.570734 -0.586703 10 1 0 -0.323204 -3.159171 0.623695 11 1 0 0.790800 -1.814636 2.356926 12 6 0 -1.599969 -0.055352 -0.270378 13 6 0 -0.936951 0.755845 0.785446 14 6 0 -2.425059 0.478904 -1.185992 15 1 0 -2.670910 1.529899 -1.232133 16 1 0 -2.907480 -0.101134 -1.959279 17 6 0 -1.153806 2.073230 0.936074 18 1 0 -0.673672 2.672220 1.696372 19 1 0 -1.817404 2.647345 0.305289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.435984 2.830399 0.000000 4 C 1.457023 2.439337 1.347999 0.000000 5 H 3.439808 3.920519 1.090888 2.130632 0.000000 6 H 2.132910 1.090836 3.921111 3.443629 5.011012 7 O 3.281746 3.436535 2.787492 2.949053 3.200790 8 S 3.088148 2.860461 3.470177 3.395673 4.188873 9 O 4.045439 3.371205 4.480321 4.566982 5.232276 10 H 2.184681 3.395656 2.133901 1.088201 2.492256 11 H 1.089306 2.135524 3.392684 2.183373 4.304863 12 C 2.876102 2.525907 1.474899 2.473253 2.188845 13 C 2.472074 1.474366 2.527432 2.879252 3.499617 14 C 4.218882 3.779651 2.443348 3.678310 2.639469 15 H 4.920441 4.219887 3.454095 4.604268 3.719744 16 H 4.876998 4.661927 2.702502 4.045821 2.438017 17 C 3.676336 2.442589 3.781669 4.221113 4.660253 18 H 4.046466 2.704226 4.665100 4.881024 5.615653 19 H 4.601596 3.453233 4.221378 4.921699 4.926476 6 7 8 9 10 6 H 0.000000 7 O 4.193967 0.000000 8 S 3.303016 1.411476 0.000000 9 O 3.490295 2.616615 1.410542 0.000000 10 H 4.308829 3.471730 4.084019 5.375842 0.000000 11 H 2.495951 3.954101 3.660194 4.627767 2.460258 12 C 3.497836 3.031746 3.325278 3.896469 3.473209 13 C 2.187391 3.381644 3.025468 3.278418 3.966131 14 C 4.656982 3.751193 4.184045 4.526600 4.574751 15 H 4.923117 4.422619 4.625143 4.642993 5.562661 16 H 5.611647 4.100064 4.822143 5.296186 4.764643 17 C 2.637027 4.335526 3.746419 3.472984 5.307117 18 H 2.437997 4.980592 4.126382 3.631566 5.939578 19 H 3.717663 4.818668 4.389247 3.996745 6.004136 11 12 13 14 15 11 H 0.000000 12 C 3.964036 0.000000 13 C 3.473046 1.487414 0.000000 14 C 5.306067 1.343336 2.485504 0.000000 15 H 6.004223 2.141240 2.770632 1.080352 0.000000 16 H 5.936581 2.136368 3.485816 1.080346 1.801381 17 C 4.573380 2.487056 1.343583 2.942978 2.701469 18 H 4.765804 3.487948 2.138129 4.023184 3.724245 19 H 5.560685 2.771867 2.140916 2.700981 2.083465 16 17 18 19 16 H 0.000000 17 C 4.023220 0.000000 18 H 5.103447 1.080449 0.000000 19 H 3.724335 1.080676 1.801070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318688 0.9501075 0.8380515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2990996915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849371925892E-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=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-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=7.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571169 -0.000176778 0.000402274 2 6 -0.000913689 -0.000237327 0.000688958 3 6 -0.001422655 -0.000347130 0.001040462 4 6 -0.000867586 -0.000213588 0.000623633 5 1 -0.000172715 -0.000028701 0.000153995 6 1 -0.000090908 -0.000022711 0.000067679 7 8 0.002688631 0.000400313 -0.001990775 8 16 0.002324640 0.000831676 -0.002275014 9 8 0.000736389 0.000421987 0.000173015 10 1 -0.000076688 -0.000017986 0.000057654 11 1 -0.000029740 -0.000010322 0.000015725 12 6 -0.000825504 -0.000222198 0.000555213 13 6 -0.000704181 -0.000191857 0.000506689 14 6 -0.000012453 -0.000068651 0.000024968 15 1 0.000060043 -0.000012103 -0.000038003 16 1 -0.000000498 -0.000002770 -0.000000327 17 6 -0.000141422 -0.000093091 0.000023652 18 1 0.000002547 -0.000003998 -0.000012466 19 1 0.000016959 -0.000004766 -0.000017333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688631 RMS 0.000744817 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 = 0.004784957 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 6.10213 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140868 -1.291622 1.656532 2 6 0 -0.033401 0.044717 1.707970 3 6 0 -1.332226 -1.506411 -0.271883 4 6 0 -0.527689 -2.090906 0.637914 5 1 0 -1.809260 -2.085188 -1.064010 6 1 0 0.464819 0.656841 2.460938 7 8 0 1.125528 -0.759150 -1.456339 8 16 0 1.711864 0.181135 -0.582931 9 8 0 1.932310 1.574002 -0.585491 10 1 0 -0.332776 -3.161533 0.630848 11 1 0 0.787004 -1.816093 2.359350 12 6 0 -1.607678 -0.057626 -0.264725 13 6 0 -0.943688 0.753751 0.790296 14 6 0 -2.425616 0.478194 -1.185850 15 1 0 -2.665162 1.530418 -1.236728 16 1 0 -2.907940 -0.101695 -1.959300 17 6 0 -1.155446 2.072456 0.936544 18 1 0 -0.673605 2.671958 1.695361 19 1 0 -1.816237 2.647219 0.303410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348636 0.000000 3 C 2.436171 2.830683 0.000000 4 C 1.457191 2.439309 1.347830 0.000000 5 H 3.440072 3.920976 1.090876 2.130493 0.000000 6 H 2.132727 1.090816 3.921395 3.443632 5.011529 7 O 3.308028 3.464415 2.828761 2.982045 3.244269 8 S 3.106805 2.883191 3.494431 3.415879 4.214970 9 O 4.055581 3.385661 4.499388 4.580378 5.255283 10 H 2.184704 3.395564 2.133836 1.088248 2.492202 11 H 1.089272 2.135410 3.392702 2.183411 4.304927 12 C 2.876003 2.525936 1.474755 2.472926 2.188721 13 C 2.471878 1.474272 2.527354 2.878949 3.499606 14 C 4.218794 3.779523 2.443254 3.678113 2.639255 15 H 4.920231 4.219565 3.453979 4.604027 3.719544 16 H 4.877028 4.661897 2.702495 4.045748 2.437804 17 C 3.676390 2.442501 3.781512 4.221000 4.660011 18 H 4.046585 2.704148 4.665040 4.881020 5.615540 19 H 4.601703 3.453159 4.221121 4.921593 4.926009 6 7 8 9 10 6 H 0.000000 7 O 4.217419 0.000000 8 S 3.323636 1.410946 0.000000 9 O 3.503633 2.617799 1.410207 0.000000 10 H 4.308755 3.500635 4.102102 5.388450 0.000000 11 H 2.495902 3.973816 3.674412 4.634282 2.460047 12 C 3.497849 3.063086 3.343295 3.911089 3.472991 13 C 2.187311 3.408503 3.043945 3.291955 3.965865 14 C 4.656779 3.770253 4.191718 4.533513 4.574711 15 H 4.922668 4.433925 4.626703 4.643572 5.562578 16 H 5.611541 4.117534 4.828766 5.303144 4.764761 17 C 2.636855 4.352784 3.755978 3.478403 5.307060 18 H 2.437789 4.994257 4.133434 3.632986 5.939610 19 H 3.717492 4.832603 4.394846 3.999193 6.004121 11 12 13 14 15 11 H 0.000000 12 C 3.963897 0.000000 13 C 3.472942 1.487376 0.000000 14 C 5.305951 1.343352 2.485396 0.000000 15 H 6.004029 2.141249 2.770472 1.080346 0.000000 16 H 5.936540 2.136400 3.485736 1.080339 1.801345 17 C 4.573653 2.486929 1.343582 2.942713 2.701141 18 H 4.766221 3.487845 2.138131 4.022875 3.723783 19 H 5.561016 2.771725 2.140939 2.700724 2.083254 16 17 18 19 16 H 0.000000 17 C 4.022944 0.000000 18 H 5.103132 1.080452 0.000000 19 H 3.724003 1.080673 1.801040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2297090 0.9414185 0.8320490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8137299908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000396 -0.000136 0.000266 Rot= 1.000000 0.000062 0.000014 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889342659667E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576984 -0.000171453 0.000402669 2 6 -0.000796496 -0.000205710 0.000591466 3 6 -0.001261119 -0.000299793 0.000918116 4 6 -0.000849273 -0.000204001 0.000613823 5 1 -0.000149610 -0.000024357 0.000132456 6 1 -0.000074701 -0.000018782 0.000055400 7 8 0.002483707 0.000394381 -0.001834040 8 16 0.002193859 0.000749750 -0.002094777 9 8 0.000678270 0.000377268 0.000137474 10 1 -0.000078850 -0.000017686 0.000059357 11 1 -0.000034594 -0.000010995 0.000020204 12 6 -0.000732521 -0.000196549 0.000489733 13 6 -0.000625287 -0.000170424 0.000444150 14 6 -0.000053499 -0.000079740 0.000049109 15 1 0.000047450 -0.000012941 -0.000030128 16 1 -0.000005032 -0.000004736 0.000003076 17 6 -0.000171149 -0.000093851 0.000058937 18 1 -0.000002378 -0.000005020 -0.000006821 19 1 0.000008209 -0.000005360 -0.000010204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483707 RMS 0.000686166 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 = 0.004478232 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 6.40725 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134451 -1.293359 1.661107 2 6 0 -0.041795 0.042480 1.714147 3 6 0 -1.345483 -1.509563 -0.262098 4 6 0 -0.537076 -2.093142 0.644639 5 1 0 -1.828878 -2.089612 -1.049407 6 1 0 0.455877 0.654527 2.467511 7 8 0 1.145461 -0.756081 -1.471285 8 16 0 1.720868 0.184128 -0.591323 9 8 0 1.937835 1.577213 -0.584454 10 1 0 -0.343395 -3.164044 0.638765 11 1 0 0.782238 -1.817681 2.362464 12 6 0 -1.615156 -0.059807 -0.259298 13 6 0 -0.950226 0.751745 0.794946 14 6 0 -2.426598 0.477313 -1.185413 15 1 0 -2.660311 1.530620 -1.240702 16 1 0 -2.908956 -0.102509 -1.958883 17 6 0 -1.157526 2.071570 0.937395 18 1 0 -0.674156 2.671497 1.694905 19 1 0 -1.815912 2.646885 0.302269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.436322 2.830899 0.000000 4 C 1.457330 2.439269 1.347686 0.000000 5 H 3.440286 3.921315 1.090863 2.130388 0.000000 6 H 2.132572 1.090796 3.921601 3.443618 5.011897 7 O 3.335069 3.492027 2.869611 3.015924 3.286789 8 S 3.126199 2.905553 3.518449 3.436840 4.240334 9 O 4.066315 3.399692 4.517995 4.594275 5.277302 10 H 2.184715 3.395468 2.133786 1.088291 2.492186 11 H 1.089240 2.135309 3.392707 2.183436 4.304966 12 C 2.875887 2.525948 1.474626 2.472611 2.188620 13 C 2.471681 1.474189 2.527269 2.878658 3.499568 14 C 4.218641 3.779394 2.443153 3.677856 2.639104 15 H 4.919964 4.219279 3.453860 4.603725 3.719402 16 H 4.876964 4.661843 2.702467 4.045585 2.437682 17 C 3.676372 2.442418 3.781352 4.220840 4.659777 18 H 4.046612 2.704067 4.664955 4.880946 5.615406 19 H 4.601726 3.453088 4.220886 4.921432 4.925606 6 7 8 9 10 6 H 0.000000 7 O 4.240218 0.000000 8 S 3.343343 1.410468 0.000000 9 O 3.515969 2.618890 1.409897 0.000000 10 H 4.308669 3.530904 4.121231 5.401832 0.000000 11 H 2.495869 3.994565 3.689596 4.641664 2.459853 12 C 3.497847 3.094303 3.361369 3.925468 3.472777 13 C 2.187247 3.435294 3.062462 3.305304 3.965607 14 C 4.656600 3.789801 4.200045 4.540837 4.574587 15 H 4.922297 4.445905 4.629197 4.644973 5.562406 16 H 5.611432 4.135602 4.836078 5.310546 4.764753 17 C 2.636728 4.370480 3.766241 3.484490 5.306942 18 H 2.437634 5.008398 4.141254 3.635303 5.939560 19 H 3.717363 4.847205 4.401419 4.002635 6.004035 11 12 13 14 15 11 H 0.000000 12 C 3.963742 0.000000 13 C 3.472822 1.487340 0.000000 14 C 5.305757 1.343364 2.485319 0.000000 15 H 6.003754 2.141252 2.770361 1.080340 0.000000 16 H 5.936393 2.136430 3.485678 1.080333 1.801310 17 C 4.573815 2.486818 1.343578 2.942535 2.700943 18 H 4.766491 3.487752 2.138127 4.022652 3.723466 19 H 5.561217 2.771614 2.140957 2.700589 2.083222 16 17 18 19 16 H 0.000000 17 C 4.022754 0.000000 18 H 5.102902 1.080454 0.000000 19 H 3.723805 1.080668 1.801013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276475 0.9326778 0.8259732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3290534024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000425 -0.000143 0.000288 Rot= 1.000000 0.000060 0.000012 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925982547551E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-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 6 -0.000575216 -0.000165058 0.000400276 2 6 -0.000698360 -0.000179330 0.000511435 3 6 -0.001116206 -0.000259020 0.000808771 4 6 -0.000821363 -0.000193645 0.000597130 5 1 -0.000129438 -0.000020781 0.000113326 6 1 -0.000061697 -0.000015652 0.000045441 7 8 0.002285851 0.000384999 -0.001683599 8 16 0.002071674 0.000675726 -0.001932933 9 8 0.000626024 0.000336299 0.000104899 10 1 -0.000079134 -0.000016913 0.000059678 11 1 -0.000038140 -0.000011425 0.000023765 12 6 -0.000649688 -0.000174327 0.000432268 13 6 -0.000556637 -0.000152122 0.000390610 14 6 -0.000086300 -0.000085657 0.000067756 15 1 0.000036699 -0.000013083 -0.000023415 16 1 -0.000008601 -0.000005961 0.000005664 17 6 -0.000194178 -0.000092702 0.000085788 18 1 -0.000006542 -0.000005631 -0.000002206 19 1 0.000001252 -0.000005718 -0.000004655 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285851 RMS 0.000632356 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 = 0.004189049 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 6.71237 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127509 -1.295169 1.666037 2 6 0 -0.049848 0.040330 1.720001 3 6 0 -1.358252 -1.512559 -0.252694 4 6 0 -0.546935 -2.095430 0.651714 5 1 0 -1.847292 -2.093707 -1.035677 6 1 0 0.447759 0.652378 2.473378 7 8 0 1.165410 -0.752843 -1.486240 8 16 0 1.730143 0.187069 -0.599765 9 8 0 1.943404 1.580360 -0.583607 10 1 0 -0.354894 -3.166674 0.647337 11 1 0 0.776557 -1.819397 2.366250 12 6 0 -1.622406 -0.061902 -0.254086 13 6 0 -0.956590 0.749817 0.799422 14 6 0 -2.427984 0.476295 -1.184698 15 1 0 -2.656323 1.530551 -1.244069 16 1 0 -2.910488 -0.103524 -1.958070 17 6 0 -1.160028 2.070585 0.938595 18 1 0 -0.675320 2.670863 1.694973 19 1 0 -1.816360 2.646369 0.301781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348305 0.000000 3 C 2.436447 2.831062 0.000000 4 C 1.457444 2.439222 1.347564 0.000000 5 H 3.440459 3.921566 1.090850 2.130310 0.000000 6 H 2.132440 1.090776 3.921747 3.443592 5.012156 7 O 3.362768 3.519369 2.909928 3.050494 3.328258 8 S 3.146320 2.927664 3.542229 3.458480 4.264974 9 O 4.077627 3.413408 4.536143 4.608605 5.298350 10 H 2.184718 3.395370 2.133747 1.088330 2.492196 11 H 1.089209 2.135221 3.392702 2.183451 4.304990 12 C 2.875765 2.525947 1.474512 2.472316 2.188536 13 C 2.471490 1.474116 2.527178 2.878379 3.499510 14 C 4.218450 3.779269 2.443051 3.677570 2.639000 15 H 4.919668 4.219026 3.453742 4.603396 3.719302 16 H 4.876843 4.661777 2.702429 4.045373 2.437627 17 C 3.676306 2.442341 3.781188 4.220647 4.659550 18 H 4.046577 2.703987 4.664851 4.880822 5.615256 19 H 4.601689 3.453021 4.220662 4.921235 4.925248 6 7 8 9 10 6 H 0.000000 7 O 4.262423 0.000000 8 S 3.362325 1.410034 0.000000 9 O 3.527501 2.619897 1.409610 0.000000 10 H 4.308577 3.562311 4.141285 5.415878 0.000000 11 H 2.495847 4.016270 3.705736 4.649897 2.459675 12 C 3.497834 3.125304 3.379508 3.939621 3.472572 13 C 2.187195 3.461954 3.081063 3.318514 3.965359 14 C 4.656439 3.809749 4.209016 4.548549 4.574415 15 H 4.921984 4.458495 4.632619 4.647169 5.562186 16 H 5.611323 4.154177 4.844058 5.318353 4.764671 17 C 2.636636 4.388534 3.777204 3.491233 5.306783 18 H 2.437520 5.022965 4.149857 3.638522 5.939449 19 H 3.717267 4.862368 4.408926 4.007008 6.003895 11 12 13 14 15 11 H 0.000000 12 C 3.963581 0.000000 13 C 3.472695 1.487306 0.000000 14 C 5.305517 1.343373 2.485266 0.000000 15 H 6.003434 2.141252 2.770288 1.080334 0.000000 16 H 5.936182 2.136457 3.485638 1.080326 1.801277 17 C 4.573895 2.486721 1.343571 2.942422 2.700844 18 H 4.766655 3.487666 2.138117 4.022495 3.723259 19 H 5.561323 2.771523 2.140972 2.700542 2.083324 16 17 18 19 16 H 0.000000 17 C 4.022627 0.000000 18 H 5.102737 1.080456 0.000000 19 H 3.723702 1.080662 1.800988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256744 0.9239029 0.8198349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8456018151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959590306769E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566863 -0.000157454 0.000394997 2 6 -0.000617631 -0.000157656 0.000447053 3 6 -0.000986702 -0.000224129 0.000711783 4 6 -0.000785382 -0.000182348 0.000574193 5 1 -0.000111867 -0.000017838 0.000096565 6 1 -0.000051605 -0.000013247 0.000037622 7 8 0.002095563 0.000372584 -0.001540511 8 16 0.001957288 0.000609094 -0.001787204 9 8 0.000579058 0.000298816 0.000075094 10 1 -0.000077776 -0.000015769 0.000058734 11 1 -0.000040515 -0.000011581 0.000026434 12 6 -0.000576713 -0.000155053 0.000382339 13 6 -0.000497797 -0.000136383 0.000345565 14 6 -0.000111123 -0.000087734 0.000081441 15 1 0.000027688 -0.000012745 -0.000017782 16 1 -0.000011205 -0.000006632 0.000007508 17 6 -0.000210510 -0.000090111 0.000105204 18 1 -0.000009913 -0.000005929 0.000001465 19 1 -0.000003996 -0.000005886 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095563 RMS 0.000582905 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 = 0.003930867 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 7.01749 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120084 -1.297046 1.671312 2 6 0 -0.057649 0.038253 1.725615 3 6 0 -1.370536 -1.515408 -0.243670 4 6 0 -0.557165 -2.097753 0.659076 5 1 0 -1.864543 -2.097498 -1.022808 6 1 0 0.440279 0.650365 2.478699 7 8 0 1.185292 -0.749452 -1.501153 8 16 0 1.739697 0.189957 -0.608274 9 8 0 1.949028 1.583438 -0.582967 10 1 0 -0.367091 -3.169389 0.656439 11 1 0 0.770027 -1.821229 2.370681 12 6 0 -1.629446 -0.063920 -0.249071 13 6 0 -0.962817 0.747955 0.803758 14 6 0 -2.429740 0.475167 -1.183727 15 1 0 -2.653151 1.530255 -1.246858 16 1 0 -2.912478 -0.104694 -1.956912 17 6 0 -1.162924 2.069517 0.940110 18 1 0 -0.677077 2.670085 1.695528 19 1 0 -1.817491 2.645699 0.301852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348169 0.000000 3 C 2.436552 2.831187 0.000000 4 C 1.457539 2.439169 1.347460 0.000000 5 H 3.440603 3.921750 1.090838 2.130251 0.000000 6 H 2.132325 1.090756 3.921852 3.443556 5.012336 7 O 3.391027 3.546465 2.949612 3.085557 3.368610 8 S 3.167149 2.949662 3.565775 3.480713 4.288919 9 O 4.089498 3.426937 4.553841 4.623293 5.318465 10 H 2.184714 3.395270 2.133718 1.088365 2.492225 11 H 1.089179 2.135142 3.392693 2.183460 4.305002 12 C 2.875643 2.525939 1.474409 2.472042 2.188465 13 C 2.471306 1.474051 2.527084 2.878114 3.499437 14 C 4.218245 3.779151 2.442951 3.677278 2.638929 15 H 4.919367 4.218803 3.453628 4.603062 3.719233 16 H 4.876694 4.661705 2.702388 4.045143 2.437619 17 C 3.676208 2.442271 3.781022 4.220434 4.659327 18 H 4.046502 2.703911 4.664732 4.880665 5.615093 19 H 4.601614 3.452958 4.220447 4.921013 4.924922 6 7 8 9 10 6 H 0.000000 7 O 4.284128 0.000000 8 S 3.380809 1.409640 0.000000 9 O 3.538466 2.620826 1.409344 0.000000 10 H 4.308480 3.594606 4.162122 5.430460 0.000000 11 H 2.495833 4.038842 3.722808 4.658952 2.459511 12 C 3.497813 3.156012 3.397735 3.953574 3.472380 13 C 2.187151 3.488440 3.099803 3.331648 3.965120 14 C 4.656294 3.830001 4.218613 4.556620 4.574224 15 H 4.921716 4.471619 4.636949 4.650121 5.561948 16 H 5.611216 4.173147 4.852667 5.326515 4.764553 17 C 2.636571 4.406866 3.788858 3.498611 5.306595 18 H 2.437439 5.037898 4.159247 3.642632 5.939297 19 H 3.717196 4.877969 4.417305 4.012227 6.003719 11 12 13 14 15 11 H 0.000000 12 C 3.963421 0.000000 13 C 3.472564 1.487274 0.000000 14 C 5.305258 1.343379 2.485232 0.000000 15 H 6.003097 2.141248 2.770243 1.080328 0.000000 16 H 5.935942 2.136483 3.485612 1.080319 1.801246 17 C 4.573919 2.486634 1.343562 2.942356 2.700816 18 H 4.766743 3.487586 2.138103 4.022388 3.723133 19 H 5.561362 2.771446 2.140983 2.700556 2.083518 16 17 18 19 16 H 0.000000 17 C 4.022546 0.000000 18 H 5.102621 1.080456 0.000000 19 H 3.723664 1.080656 1.800964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237793 0.9151086 0.8136448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3637839879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000477 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990429934035E-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=6.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.16D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553087 -0.000148772 0.000387071 2 6 -0.000552381 -0.000139984 0.000396358 3 6 -0.000871273 -0.000194386 0.000626245 4 6 -0.000743128 -0.000170197 0.000546047 5 1 -0.000096592 -0.000015410 0.000082041 6 1 -0.000044054 -0.000011446 0.000031727 7 8 0.001913721 0.000357683 -0.001405886 8 16 0.001849956 0.000549215 -0.001655519 9 8 0.000536773 0.000264611 0.000047902 10 1 -0.000075043 -0.000014387 0.000056716 11 1 -0.000041886 -0.000011475 0.000028288 12 6 -0.000512964 -0.000138285 0.000339294 13 6 -0.000447977 -0.000122738 0.000308257 14 6 -0.000128641 -0.000087079 0.000090861 15 1 0.000020262 -0.000012109 -0.000013115 16 1 -0.000012904 -0.000006897 0.000008696 17 6 -0.000220570 -0.000086450 0.000118264 18 1 -0.000012510 -0.000005998 0.000004298 19 1 -0.000007703 -0.000005897 0.000002454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913721 RMS 0.000537427 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 = 0.003708302 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 7.32262 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112218 -1.298979 1.676916 2 6 0 -0.065297 0.036233 1.731083 3 6 0 -1.382340 -1.518118 -0.235017 4 6 0 -0.567666 -2.100093 0.666658 5 1 0 -1.880677 -2.101008 -1.010776 6 1 0 0.433230 0.648458 2.483650 7 8 0 1.205031 -0.745923 -1.515979 8 16 0 1.749535 0.192787 -0.616866 9 8 0 1.954718 1.586440 -0.582549 10 1 0 -0.379794 -3.172153 0.665939 11 1 0 0.762718 -1.823164 2.375722 12 6 0 -1.636293 -0.065868 -0.244229 13 6 0 -0.968949 0.746149 0.807996 14 6 0 -2.431830 0.473954 -1.182523 15 1 0 -2.650736 1.529769 -1.249102 16 1 0 -2.914854 -0.105977 -1.955467 17 6 0 -1.166179 2.068383 0.941906 18 1 0 -0.679391 2.669187 1.696530 19 1 0 -1.819195 2.644906 0.302382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348049 0.000000 3 C 2.436640 2.831282 0.000000 4 C 1.457618 2.439112 1.347370 0.000000 5 H 3.440722 3.921886 1.090826 2.130207 0.000000 6 H 2.132223 1.090736 3.921925 3.443514 5.012458 7 O 3.419750 3.573361 2.988585 3.120920 3.407797 8 S 3.188668 2.971697 3.589101 3.503449 4.312204 9 O 4.101906 3.440421 4.571107 4.638262 5.337687 10 H 2.184704 3.395170 2.133694 1.088397 2.492263 11 H 1.089151 2.135070 3.392681 2.183463 4.305009 12 C 2.875527 2.525928 1.474316 2.471791 2.188404 13 C 2.471131 1.473994 2.526989 2.877863 3.499354 14 C 4.218041 3.779045 2.442857 3.676996 2.638882 15 H 4.919076 4.218607 3.453521 4.602740 3.719184 16 H 4.876539 4.661636 2.702349 4.044914 2.437645 17 C 3.676093 2.442207 3.780855 4.220210 4.659109 18 H 4.046402 2.703840 4.664605 4.880487 5.614922 19 H 4.601514 3.452900 4.220238 4.920776 4.924618 6 7 8 9 10 6 H 0.000000 7 O 4.305463 0.000000 8 S 3.399043 1.409278 0.000000 9 O 3.549129 2.621686 1.409094 0.000000 10 H 4.308381 3.627537 4.183593 5.445445 0.000000 11 H 2.495822 4.062195 3.740782 4.668794 2.459362 12 C 3.497787 3.186368 3.416078 3.967359 3.472204 13 C 2.187114 3.514729 3.118749 3.344777 3.964892 14 C 4.656162 3.850461 4.228810 4.565019 4.574031 15 H 4.921483 4.485190 4.642158 4.653784 5.561711 16 H 5.611114 4.192390 4.861856 5.334971 4.764423 17 C 2.636526 4.425398 3.801186 3.506598 5.306390 18 H 2.437382 5.053141 4.169417 3.647612 5.939118 19 H 3.717143 4.893884 4.426481 4.018193 6.003518 11 12 13 14 15 11 H 0.000000 12 C 3.963267 0.000000 13 C 3.472435 1.487245 0.000000 14 C 5.304997 1.343385 2.485212 0.000000 15 H 6.002764 2.141242 2.770220 1.080323 0.000000 16 H 5.935694 2.136507 3.485598 1.080312 1.801215 17 C 4.573905 2.486554 1.343553 2.942325 2.700839 18 H 4.766781 3.487511 2.138086 4.022317 3.723066 19 H 5.561354 2.771377 2.140991 2.700611 2.083769 16 17 18 19 16 H 0.000000 17 C 4.022497 0.000000 18 H 5.102540 1.080456 0.000000 19 H 3.723669 1.080648 1.800942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219516 0.9063075 0.8074126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8838764931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101873792194E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535173 -0.000139334 0.000376962 2 6 -0.000500505 -0.000125550 0.000357294 3 6 -0.000768571 -0.000169076 0.000551082 4 6 -0.000696400 -0.000157432 0.000514006 5 1 -0.000083302 -0.000013399 0.000069541 6 1 -0.000038638 -0.000010110 0.000027517 7 8 0.001741375 0.000340932 -0.001280645 8 16 0.001748955 0.000495475 -0.001536145 9 8 0.000498604 0.000233390 0.000023212 10 1 -0.000071237 -0.000012898 0.000053852 11 1 -0.000042435 -0.000011148 0.000029442 12 6 -0.000457553 -0.000123602 0.000302403 13 6 -0.000406157 -0.000110808 0.000277772 14 6 -0.000139792 -0.000084563 0.000096752 15 1 0.000014227 -0.000011296 -0.000009285 16 1 -0.000013813 -0.000006888 0.000009340 17 6 -0.000225097 -0.000082007 0.000126079 18 1 -0.000014413 -0.000005904 0.000006418 19 1 -0.000010076 -0.000005783 0.000004402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748955 RMS 0.000495619 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 = 0.003520832 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 7.62776 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103952 -1.300956 1.682837 2 6 0 -0.072897 0.034256 1.736499 3 6 0 -1.393672 -1.520699 -0.226725 4 6 0 -0.578340 -2.102433 0.674395 5 1 0 -1.895742 -2.104261 -0.999550 6 1 0 0.426395 0.646622 2.488414 7 8 0 1.224557 -0.742272 -1.530689 8 16 0 1.759663 0.195557 -0.625555 9 8 0 1.960484 1.589362 -0.582371 10 1 0 -0.392814 -3.174930 0.675701 11 1 0 0.754695 -1.825185 2.381340 12 6 0 -1.642971 -0.067754 -0.239533 13 6 0 -0.975033 0.744387 0.812179 14 6 0 -2.434212 0.472676 -1.181111 15 1 0 -2.649019 1.529124 -1.250836 16 1 0 -2.917537 -0.107342 -1.953791 17 6 0 -1.169753 2.067198 0.943947 18 1 0 -0.682223 2.668194 1.697936 19 1 0 -1.821356 2.644022 0.303266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.436717 2.831357 0.000000 4 C 1.457683 2.439052 1.347294 0.000000 5 H 3.440824 3.921987 1.090815 2.130175 0.000000 6 H 2.132132 1.090716 3.921977 3.443467 5.012541 7 O 3.448860 3.600125 3.026780 3.156402 3.445778 8 S 3.210857 2.993926 3.612219 3.526597 4.334861 9 O 4.114829 3.454005 4.587955 4.653433 5.356059 10 H 2.184691 3.395072 2.133675 1.088425 2.492306 11 H 1.089123 2.135005 3.392668 2.183463 4.305011 12 C 2.875419 2.525915 1.474233 2.471564 2.188351 13 C 2.470968 1.473942 2.526894 2.877627 3.499266 14 C 4.217848 3.778951 2.442769 3.676731 2.638849 15 H 4.918805 4.218437 3.453422 4.602439 3.719148 16 H 4.876389 4.661574 2.702313 4.044700 2.437689 17 C 3.675969 2.442148 3.780690 4.219982 4.658896 18 H 4.046289 2.703774 4.664472 4.880298 5.614747 19 H 4.601400 3.452846 4.220036 4.920535 4.924333 6 7 8 9 10 6 H 0.000000 7 O 4.326579 0.000000 8 S 3.417290 1.408946 0.000000 9 O 3.559763 2.622482 1.408860 0.000000 10 H 4.308282 3.660857 4.205544 5.460699 0.000000 11 H 2.495812 4.086251 3.759625 4.679385 2.459226 12 C 3.497758 3.216329 3.434569 3.981013 3.472044 13 C 2.187081 3.540816 3.137970 3.357977 3.964675 14 C 4.656044 3.871032 4.239578 4.573710 4.573848 15 H 4.921278 4.499127 4.648210 4.658110 5.561487 16 H 5.611019 4.211780 4.871566 5.343658 4.764299 17 C 2.636494 4.444059 3.814165 3.515160 5.306175 18 H 2.437343 5.068640 4.180353 3.653434 5.938924 19 H 3.717104 4.909986 4.436371 4.024794 6.003302 11 12 13 14 15 11 H 0.000000 12 C 3.963123 0.000000 13 C 3.472308 1.487217 0.000000 14 C 5.304748 1.343389 2.485203 0.000000 15 H 6.002447 2.141235 2.770212 1.080318 0.000000 16 H 5.935456 2.136530 3.485593 1.080305 1.801186 17 C 4.573865 2.486480 1.343543 2.942316 2.700893 18 H 4.766784 3.487440 2.138068 4.022272 3.723040 19 H 5.561316 2.771314 2.140997 2.700687 2.084048 16 17 18 19 16 H 0.000000 17 C 4.022469 0.000000 18 H 5.102484 1.080454 0.000000 19 H 3.723698 1.080641 1.800920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201809 0.8975100 0.8011478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4060483252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 0.000010 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104472994727E-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=2.08D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000514418 -0.000129526 0.000365307 2 6 -0.000459832 -0.000113624 0.000327845 3 6 -0.000677205 -0.000147474 0.000485109 4 6 -0.000646953 -0.000144379 0.000479457 5 1 -0.000071721 -0.000011728 0.000058827 6 1 -0.000034948 -0.000009102 0.000024732 7 8 0.001579522 0.000322928 -0.001165462 8 16 0.001653590 0.000447210 -0.001427659 9 8 0.000464045 0.000204961 0.000000975 10 1 -0.000066647 -0.000011424 0.000050373 11 1 -0.000042346 -0.000010651 0.000030034 12 6 -0.000409454 -0.000110669 0.000270901 13 6 -0.000371193 -0.000100287 0.000253096 14 6 -0.000145666 -0.000080860 0.000099873 15 1 0.000009378 -0.000010393 -0.000006164 16 1 -0.000014070 -0.000006696 0.000009548 17 6 -0.000225019 -0.000077030 0.000129722 18 1 -0.000015712 -0.000005691 0.000007944 19 1 -0.000011353 -0.000005564 0.000005540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653590 RMS 0.000457242 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 = 0.003363587 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 7.93290 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095320 -1.302967 1.689062 2 6 0 -0.080550 0.032307 1.741959 3 6 0 -1.404535 -1.523157 -0.218783 4 6 0 -0.589089 -2.104755 0.682224 5 1 0 -1.909773 -2.107279 -0.989101 6 1 0 0.419562 0.644827 2.493173 7 8 0 1.243811 -0.738512 -1.545266 8 16 0 1.770083 0.198263 -0.634356 9 8 0 1.966334 1.592199 -0.582446 10 1 0 -0.405970 -3.177686 0.685597 11 1 0 0.746018 -1.827274 2.387507 12 6 0 -1.649502 -0.069585 -0.234956 13 6 0 -0.981114 0.742662 0.816354 14 6 0 -2.436846 0.471350 -1.179510 15 1 0 -2.647942 1.528349 -1.252095 16 1 0 -2.920447 -0.108761 -1.951937 17 6 0 -1.173606 2.065979 0.946199 18 1 0 -0.685530 2.667127 1.699709 19 1 0 -1.823856 2.643078 0.304406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347844 0.000000 3 C 2.436785 2.831415 0.000000 4 C 1.457739 2.438992 1.347227 0.000000 5 H 3.440912 3.922063 1.090805 2.130150 0.000000 6 H 2.132048 1.090695 3.922013 3.443416 5.012596 7 O 3.478292 3.626836 3.064140 3.191841 3.482518 8 S 3.233697 3.016498 3.635132 3.550066 4.356915 9 O 4.128248 3.467832 4.604395 4.668731 5.373613 10 H 2.184675 3.394975 2.133659 1.088451 2.492350 11 H 1.089097 2.134945 3.392656 2.183460 4.305010 12 C 2.875322 2.525903 1.474158 2.471358 2.188304 13 C 2.470815 1.473895 2.526802 2.877405 3.499177 14 C 4.217674 3.778872 2.442687 3.676490 2.638824 15 H 4.918560 4.218293 3.453329 4.602163 3.719120 16 H 4.876253 4.661521 2.702282 4.044505 2.437742 17 C 3.675841 2.442094 3.780530 4.219758 4.658692 18 H 4.046169 2.703713 4.664340 4.880106 5.614573 19 H 4.601280 3.452795 4.219842 4.920295 4.924067 6 7 8 9 10 6 H 0.000000 7 O 4.347643 0.000000 8 S 3.435806 1.408640 0.000000 9 O 3.570638 2.623218 1.408640 0.000000 10 H 4.308183 3.694332 4.227826 5.476090 0.000000 11 H 2.495800 4.110949 3.779308 4.690692 2.459103 12 C 3.497728 3.245863 3.453234 3.994565 3.471899 13 C 2.187050 3.566709 3.157533 3.371321 3.964469 14 C 4.655938 3.891629 4.250885 4.582661 4.573680 15 H 4.921100 4.513352 4.655070 4.663052 5.561281 16 H 5.610932 4.231194 4.881736 5.352513 4.764187 17 C 2.636472 4.462787 3.827770 3.524266 5.305959 18 H 2.437317 5.084348 4.192039 3.660067 5.938722 19 H 3.717073 4.926156 4.446886 4.031922 6.003082 11 12 13 14 15 11 H 0.000000 12 C 3.962991 0.000000 13 C 3.472187 1.487192 0.000000 14 C 5.304518 1.343393 2.485204 0.000000 15 H 6.002155 2.141225 2.770216 1.080313 0.000000 16 H 5.935236 2.136553 3.485594 1.080297 1.801157 17 C 4.573810 2.486411 1.343532 2.942322 2.700965 18 H 4.766764 3.487372 2.138049 4.022244 3.723040 19 H 5.561259 2.771254 2.141001 2.700771 2.084330 16 17 18 19 16 H 0.000000 17 C 4.022455 0.000000 18 H 5.102444 1.080451 0.000000 19 H 3.723737 1.080633 1.800899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184562 0.8887255 0.7948595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9304027852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000531 -0.000157 0.000370 Rot= 1.000000 0.000047 0.000011 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106860610856E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-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=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492014 -0.000119706 0.000352778 2 6 -0.000428285 -0.000103579 0.000306102 3 6 -0.000595807 -0.000128952 0.000427150 4 6 -0.000596396 -0.000131369 0.000443737 5 1 -0.000061586 -0.000010331 0.000049645 6 1 -0.000032592 -0.000008309 0.000023097 7 8 0.001428986 0.000304231 -0.001060665 8 16 0.001563193 0.000403810 -0.001328918 9 8 0.000432664 0.000179115 -0.000018840 10 1 -0.000061556 -0.000010051 0.000046512 11 1 -0.000041806 -0.000010043 0.000030204 12 6 -0.000367603 -0.000099203 0.000244001 13 6 -0.000341914 -0.000090929 0.000233238 14 6 -0.000147384 -0.000076452 0.000100923 15 1 0.000005507 -0.000009457 -0.000003625 16 1 -0.000013819 -0.000006397 0.000009433 17 6 -0.000221305 -0.000071705 0.000130178 18 1 -0.000016520 -0.000005398 0.000008995 19 1 -0.000011762 -0.000005275 0.000006055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563193 RMS 0.000422093 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 = 0.003232887 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 8.23804 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086349 -1.304998 1.695585 2 6 0 -0.088354 0.030377 1.747552 3 6 0 -1.414924 -1.525498 -0.211185 4 6 0 -0.599827 -2.107041 0.690086 5 1 0 -1.922792 -2.110078 -0.979410 6 1 0 0.412531 0.643044 2.498098 7 8 0 1.262742 -0.734658 -1.559700 8 16 0 1.780791 0.200902 -0.643282 9 8 0 1.972277 1.594943 -0.582788 10 1 0 -0.419093 -3.180391 0.695507 11 1 0 0.736733 -1.829414 2.394202 12 6 0 -1.655900 -0.071365 -0.230473 13 6 0 -0.987235 0.740968 0.820561 14 6 0 -2.439693 0.469990 -1.177741 15 1 0 -2.647456 1.527465 -1.252904 16 1 0 -2.923505 -0.110212 -1.949956 17 6 0 -1.177698 2.064741 0.948633 18 1 0 -0.689270 2.666009 1.701814 19 1 0 -1.826582 2.642103 0.305709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347756 0.000000 3 C 2.436845 2.831463 0.000000 4 C 1.457785 2.438932 1.347169 0.000000 5 H 3.440988 3.922120 1.090795 2.130132 0.000000 6 H 2.131969 1.090673 3.922038 3.443362 5.012632 7 O 3.508001 3.653581 3.100616 3.227094 3.517975 8 S 3.257172 3.039551 3.657835 3.573767 4.378371 9 O 4.142145 3.482033 4.620430 4.684081 5.390367 10 H 2.184657 3.394881 2.133645 1.088473 2.492393 11 H 1.089071 2.134888 3.392644 2.183455 4.305008 12 C 2.875236 2.525893 1.474091 2.471173 2.188262 13 C 2.470674 1.473852 2.526714 2.877197 3.499089 14 C 4.217520 3.778808 2.442612 3.676272 2.638802 15 H 4.918345 4.218176 3.453243 4.601915 3.719093 16 H 4.876136 4.661481 2.702253 4.044333 2.437796 17 C 3.675717 2.442044 3.780379 4.219543 4.658500 18 H 4.046050 2.703655 4.664211 4.879918 5.614405 19 H 4.601160 3.452748 4.219661 4.920065 4.923821 6 7 8 9 10 6 H 0.000000 7 O 4.368827 0.000000 8 S 3.454837 1.408356 0.000000 9 O 3.582008 2.623898 1.408432 0.000000 10 H 4.308084 3.727753 4.250292 5.491494 0.000000 11 H 2.495786 4.136244 3.799809 4.702687 2.458991 12 C 3.497698 3.274947 3.472087 4.008040 3.471768 13 C 2.187022 3.592425 3.177495 3.384875 3.964275 14 C 4.655848 3.912173 4.262692 4.591837 4.573528 15 H 4.920949 4.527800 4.662700 4.668569 5.561097 16 H 5.610857 4.250518 4.892299 5.361473 4.764089 17 C 2.636455 4.481530 3.841972 3.533879 5.305748 18 H 2.437298 5.100231 4.204454 3.667482 5.938522 19 H 3.717047 4.942286 4.457936 4.039468 6.002866 11 12 13 14 15 11 H 0.000000 12 C 3.962871 0.000000 13 C 3.472071 1.487168 0.000000 14 C 5.304311 1.343396 2.485211 0.000000 15 H 6.001895 2.141215 2.770228 1.080308 0.000000 16 H 5.935040 2.136575 3.485601 1.080289 1.801130 17 C 4.573746 2.486346 1.343522 2.942333 2.701040 18 H 4.766730 3.487308 2.138030 4.022227 3.723054 19 H 5.561192 2.771197 2.141002 2.700852 2.084593 16 17 18 19 16 H 0.000000 17 C 4.022447 0.000000 18 H 5.102414 1.080447 0.000000 19 H 3.723775 1.080625 1.800877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167667 0.8799632 0.7885572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4570243672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000543 -0.000156 0.000381 Rot= 1.000000 0.000044 0.000013 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109055431947E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=2.00D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469003 -0.000110183 0.000339972 2 6 -0.000403940 -0.000094903 0.000290350 3 6 -0.000523085 -0.000112981 0.000376104 4 6 -0.000546100 -0.000118687 0.000408031 5 1 -0.000052673 -0.000009150 0.000041760 6 1 -0.000031234 -0.000007651 0.000022344 7 8 0.001290328 0.000285326 -0.000966244 8 16 0.001477132 0.000364725 -0.001239018 9 8 0.000404098 0.000155654 -0.000036235 10 1 -0.000056217 -0.000008831 0.000042478 11 1 -0.000040974 -0.000009372 0.000030077 12 6 -0.000330975 -0.000088956 0.000220971 13 6 -0.000317219 -0.000082538 0.000217245 14 6 -0.000145998 -0.000071695 0.000100506 15 1 0.000002410 -0.000008519 -0.000001545 16 1 -0.000013200 -0.000006035 0.000009089 17 6 -0.000214888 -0.000066210 0.000128324 18 1 -0.000016951 -0.000005054 0.000009681 19 1 -0.000011511 -0.000004941 0.000006110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477132 RMS 0.000389986 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 = 0.003127023 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 8.54318 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077062 -1.307040 1.702405 2 6 0 -0.096396 0.028455 1.753360 3 6 0 -1.424828 -1.527724 -0.203927 4 6 0 -0.610471 -2.109276 0.697931 5 1 0 -1.934801 -2.112671 -0.970464 6 1 0 0.405121 0.641251 2.503348 7 8 0 1.281312 -0.730724 -1.573995 8 16 0 1.791776 0.203467 -0.652342 9 8 0 1.978317 1.597588 -0.583405 10 1 0 -0.432033 -3.183019 0.705325 11 1 0 0.726872 -1.831590 2.401414 12 6 0 -1.662178 -0.073097 -0.226062 13 6 0 -0.993430 0.739302 0.824839 14 6 0 -2.442718 0.468608 -1.175817 15 1 0 -2.647519 1.526489 -1.253283 16 1 0 -2.926642 -0.111677 -1.947888 17 6 0 -1.181991 2.063499 0.951221 18 1 0 -0.693407 2.664857 1.704221 19 1 0 -1.829428 2.641126 0.307090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347676 0.000000 3 C 2.436899 2.831501 0.000000 4 C 1.457825 2.438873 1.347119 0.000000 5 H 3.441055 3.922164 1.090786 2.130118 0.000000 6 H 2.131893 1.090651 3.922054 3.443306 5.012653 7 O 3.537959 3.680451 3.136158 3.262038 3.552099 8 S 3.281266 3.063205 3.680304 3.597611 4.399212 9 O 4.156508 3.496725 4.636052 4.699414 5.406323 10 H 2.184638 3.394789 2.133632 1.088493 2.492433 11 H 1.089046 2.134833 3.392633 2.183450 4.305005 12 C 2.875162 2.525886 1.474030 2.471008 2.188224 13 C 2.470544 1.473813 2.526632 2.877005 3.499005 14 C 4.217390 3.778762 2.442542 3.676078 2.638779 15 H 4.918162 4.218085 3.453163 4.601694 3.719065 16 H 4.876040 4.661456 2.702227 4.044182 2.437844 17 C 3.675598 2.441996 3.780240 4.219341 4.658325 18 H 4.045935 2.703600 4.664090 4.879738 5.614247 19 H 4.601046 3.452702 4.219496 4.919851 4.923600 6 7 8 9 10 6 H 0.000000 7 O 4.390302 0.000000 8 S 3.474601 1.408094 0.000000 9 O 3.594103 2.624523 1.408235 0.000000 10 H 4.307987 3.760931 4.272806 5.506798 0.000000 11 H 2.495768 4.162113 3.821113 4.715350 2.458890 12 C 3.497670 3.303563 3.491132 4.021453 3.471650 13 C 2.186996 3.617986 3.197898 3.398689 3.964095 14 C 4.655776 3.932600 4.274958 4.601207 4.573394 15 H 4.920827 4.542420 4.671066 4.674628 5.560934 16 H 5.610797 4.269647 4.903185 5.370477 4.764006 17 C 2.636439 4.500250 3.856737 3.543966 5.305549 18 H 2.437283 5.116266 4.217578 3.675650 5.938330 19 H 3.717023 4.958281 4.469431 4.047329 6.002664 11 12 13 14 15 11 H 0.000000 12 C 3.962763 0.000000 13 C 3.471961 1.487147 0.000000 14 C 5.304131 1.343400 2.485224 0.000000 15 H 6.001669 2.141204 2.770247 1.080304 0.000000 16 H 5.934871 2.136596 3.485612 1.080281 1.801104 17 C 4.573679 2.486285 1.343512 2.942346 2.701109 18 H 4.766688 3.487248 2.138011 4.022215 3.723072 19 H 5.561120 2.771142 2.141003 2.700921 2.084814 16 17 18 19 16 H 0.000000 17 C 4.022441 0.000000 18 H 5.102389 1.080442 0.000000 19 H 3.723806 1.080617 1.800856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2151018 0.8712327 0.7822508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9860222223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111075189548E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000446245 -0.000101167 0.000327417 2 6 -0.000385080 -0.000087223 0.000279046 3 6 -0.000457907 -0.000099120 0.000331009 4 6 -0.000497165 -0.000106546 0.000373286 5 1 -0.000044778 -0.000008139 0.000034965 6 1 -0.000030600 -0.000007076 0.000022224 7 8 0.001163826 0.000266638 -0.000881915 8 16 0.001394809 0.000329453 -0.001157110 9 8 0.000378048 0.000134379 -0.000051271 10 1 -0.000050825 -0.000007781 0.000038432 11 1 -0.000039989 -0.000008678 0.000029755 12 6 -0.000298656 -0.000079739 0.000201148 13 6 -0.000296097 -0.000074952 0.000204267 14 6 -0.000142439 -0.000066822 0.000099125 15 1 -0.000000071 -0.000007604 0.000000163 16 1 -0.000012335 -0.000005644 0.000008609 17 6 -0.000206610 -0.000060699 0.000124890 18 1 -0.000017099 -0.000004682 0.000010091 19 1 -0.000010786 -0.000004597 0.000005867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394809 RMS 0.000360728 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 = 0.003050537 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 8.84831 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067473 -1.309081 1.709524 2 6 0 -0.104748 0.026538 1.759456 3 6 0 -1.434227 -1.529836 -0.197013 4 6 0 -0.620949 -2.111448 0.705714 5 1 0 -1.945785 -2.115067 -0.962264 6 1 0 0.397173 0.639430 2.509061 7 8 0 1.299488 -0.726724 -1.588158 8 16 0 1.803018 0.205953 -0.661542 9 8 0 1.984456 1.600125 -0.584303 10 1 0 -0.444656 -3.185548 0.714962 11 1 0 0.716457 -1.833790 2.409145 12 6 0 -1.668338 -0.074781 -0.221706 13 6 0 -0.999725 0.737661 0.829219 14 6 0 -2.445891 0.467214 -1.173750 15 1 0 -2.648102 1.525438 -1.253244 16 1 0 -2.929794 -0.113142 -1.945767 17 6 0 -1.186450 2.062266 0.953940 18 1 0 -0.697907 2.663688 1.706907 19 1 0 -1.832299 2.640170 0.308477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.436949 2.831534 0.000000 4 C 1.457858 2.438815 1.347075 0.000000 5 H 3.441115 3.922199 1.090777 2.130107 0.000000 6 H 2.131820 1.090628 3.922063 3.443249 5.012664 7 O 3.568152 3.707533 3.170721 3.296572 3.584833 8 S 3.305964 3.087555 3.702500 3.621512 4.419399 9 O 4.171324 3.512002 4.651241 4.714663 5.421466 10 H 2.184619 3.394702 2.133620 1.088511 2.492470 11 H 1.089022 2.134781 3.392623 2.183443 4.305002 12 C 2.875098 2.525883 1.473976 2.470860 2.188189 13 C 2.470425 1.473777 2.526556 2.876829 3.498928 14 C 4.217284 3.778735 2.442475 3.675907 2.638751 15 H 4.918012 4.218022 3.453088 4.601501 3.719032 16 H 4.875965 4.661446 2.702200 4.044051 2.437879 17 C 3.675488 2.441951 3.780117 4.219158 4.658169 18 H 4.045826 2.703546 4.663982 4.879573 5.614105 19 H 4.600940 3.452658 4.219352 4.919659 4.923407 6 7 8 9 10 6 H 0.000000 7 O 4.412227 0.000000 8 S 3.495286 1.407851 0.000000 9 O 3.607118 2.625096 1.408049 0.000000 10 H 4.307891 3.793707 4.295239 5.521896 0.000000 11 H 2.495744 4.188550 3.843212 4.728670 2.458799 12 C 3.497645 3.331698 3.510353 4.034809 3.471545 13 C 2.186971 3.643420 3.218765 3.412803 3.963928 14 C 4.655724 3.952857 4.287638 4.610738 4.573275 15 H 4.920737 4.557177 4.680130 4.681202 5.560792 16 H 5.610755 4.288495 4.914323 5.379472 4.763935 17 C 2.636423 4.518917 3.872028 3.554491 5.305368 18 H 2.437268 5.132439 4.231387 3.684546 5.938153 19 H 3.716998 4.974061 4.481281 4.055412 6.002481 11 12 13 14 15 11 H 0.000000 12 C 3.962668 0.000000 13 C 3.471858 1.487128 0.000000 14 C 5.303979 1.343403 2.485241 0.000000 15 H 6.001480 2.141193 2.770269 1.080300 0.000000 16 H 5.934731 2.136617 3.485626 1.080272 1.801079 17 C 4.573612 2.486228 1.343503 2.942354 2.701161 18 H 4.766642 3.487190 2.137992 4.022204 3.723085 19 H 5.561050 2.771089 2.141003 2.700968 2.084978 16 17 18 19 16 H 0.000000 17 C 4.022432 0.000000 18 H 5.102366 1.080436 0.000000 19 H 3.723821 1.080609 1.800834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134515 0.8625450 0.7759512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5175602636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112936566690E-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 6 -0.000424323 -0.000092781 0.000315425 2 6 -0.000370271 -0.000080281 0.000270924 3 6 -0.000399280 -0.000087016 0.000291037 4 6 -0.000450423 -0.000095083 0.000340225 5 1 -0.000037731 -0.000007254 0.000029095 6 1 -0.000030463 -0.000006564 0.000022502 7 8 0.001049443 0.000248503 -0.000807125 8 16 0.001315686 0.000297536 -0.001082437 9 8 0.000354260 0.000115129 -0.000064021 10 1 -0.000045552 -0.000006898 0.000034515 11 1 -0.000038966 -0.000007988 0.000029315 12 6 -0.000269874 -0.000071421 0.000183955 13 6 -0.000277705 -0.000068055 0.000193583 14 6 -0.000137465 -0.000061993 0.000097157 15 1 -0.000002080 -0.000006727 0.000001583 16 1 -0.000011329 -0.000005242 0.000008065 17 6 -0.000197148 -0.000055295 0.000120461 18 1 -0.000017048 -0.000004301 0.000010292 19 1 -0.000009731 -0.000004272 0.000005448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315686 RMS 0.000334115 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 = 0.000000030 at pt 47 Maximum DWI gradient std dev = 0.003009196 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 9.15345 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057592 -1.311114 1.716949 2 6 0 -0.113472 0.024621 1.765899 3 6 0 -1.443093 -1.531834 -0.190449 4 6 0 -0.631197 -2.113545 0.713401 5 1 0 -1.955714 -2.117270 -0.954819 6 1 0 0.388559 0.637569 2.515352 7 8 0 1.317250 -0.722672 -1.602205 8 16 0 1.814488 0.208354 -0.670883 9 8 0 1.990694 1.602543 -0.585483 10 1 0 -0.456848 -3.187962 0.724342 11 1 0 0.705495 -1.836001 2.417401 12 6 0 -1.674377 -0.076416 -0.217396 13 6 0 -1.006136 0.736047 0.833726 14 6 0 -2.449184 0.465816 -1.171546 15 1 0 -2.649183 1.524323 -1.252791 16 1 0 -2.932910 -0.114595 -1.943620 17 6 0 -1.191041 2.061055 0.956772 18 1 0 -0.702742 2.662518 1.709854 19 1 0 -1.835112 2.639255 0.309810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347534 0.000000 3 C 2.436994 2.831562 0.000000 4 C 1.457887 2.438759 1.347036 0.000000 5 H 3.441168 3.922227 1.090769 2.130098 0.000000 6 H 2.131749 1.090605 3.922068 3.443190 5.012668 7 O 3.598581 3.734908 3.204262 3.330616 3.616118 8 S 3.331247 3.112667 3.724366 3.645384 4.438871 9 O 4.186583 3.527939 4.665969 4.729769 5.435767 10 H 2.184600 3.394619 2.133608 1.088527 2.492502 11 H 1.088998 2.134731 3.392614 2.183436 4.304999 12 C 2.875045 2.525884 1.473927 2.470729 2.188157 13 C 2.470317 1.473745 2.526489 2.876670 3.498858 14 C 4.217203 3.778728 2.442411 3.675758 2.638715 15 H 4.917895 4.217989 3.453016 4.601333 3.718991 16 H 4.875913 4.661454 2.702171 4.043939 2.437898 17 C 3.675389 2.441906 3.780013 4.218997 4.658037 18 H 4.045727 2.703494 4.663888 4.879427 5.613982 19 H 4.600846 3.452615 4.219233 4.919492 4.923248 6 7 8 9 10 6 H 0.000000 7 O 4.434748 0.000000 8 S 3.517043 1.407627 0.000000 9 O 3.621213 2.625619 1.407873 0.000000 10 H 4.307797 3.825951 4.317474 5.536700 0.000000 11 H 2.495715 4.215564 3.866103 4.742640 2.458717 12 C 3.497626 3.359342 3.529720 4.048103 3.471450 13 C 2.186947 3.668752 3.240096 3.427238 3.963777 14 C 4.655695 3.972908 4.300680 4.620404 4.573170 15 H 4.920682 4.572053 4.689856 4.688270 5.560668 16 H 5.610734 4.306993 4.925642 5.388411 4.763874 17 C 2.636403 4.537513 3.887797 3.565420 5.305209 18 H 2.437249 5.148748 4.245854 3.694146 5.937997 19 H 3.716971 4.989563 4.493397 4.063632 6.002325 11 12 13 14 15 11 H 0.000000 12 C 3.962585 0.000000 13 C 3.471763 1.487110 0.000000 14 C 5.303857 1.343407 2.485261 0.000000 15 H 6.001330 2.141181 2.770296 1.080296 0.000000 16 H 5.934622 2.136636 3.485642 1.080263 1.801055 17 C 4.573547 2.486175 1.343495 2.942354 2.701190 18 H 4.766594 3.487136 2.137975 4.022191 3.723088 19 H 5.560984 2.771038 2.141002 2.700988 2.085068 16 17 18 19 16 H 0.000000 17 C 4.022417 0.000000 18 H 5.102341 1.080428 0.000000 19 H 3.723816 1.080602 1.800812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2118068 0.8539118 0.7696699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0518736016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114655113950E-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 6 -0.000403621 -0.000085082 0.000304158 2 6 -0.000358325 -0.000073908 0.000264922 3 6 -0.000346397 -0.000076400 0.000255522 4 6 -0.000406432 -0.000084367 0.000309329 5 1 -0.000031397 -0.000006452 0.000024025 6 1 -0.000030655 -0.000006111 0.000022981 7 8 0.000946882 0.000231203 -0.000741150 8 16 0.001239237 0.000268556 -0.001014210 9 8 0.000332533 0.000097742 -0.000074617 10 1 -0.000040508 -0.000006149 0.000030817 11 1 -0.000037973 -0.000007319 0.000028792 12 6 -0.000243992 -0.000063893 0.000168913 13 6 -0.000261372 -0.000061749 0.000184615 14 6 -0.000131665 -0.000057309 0.000094871 15 1 -0.000003729 -0.000005905 0.000002778 16 1 -0.000010248 -0.000004836 0.000007502 17 6 -0.000187019 -0.000050100 0.000115456 18 1 -0.000016869 -0.000003925 0.000010344 19 1 -0.000008449 -0.000003995 0.000004953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239237 RMS 0.000309921 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 = 0.003013833 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 9.45858 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047426 -1.313130 1.724687 2 6 0 -0.122612 0.022705 1.772736 3 6 0 -1.451395 -1.533715 -0.184244 4 6 0 -0.641161 -2.115556 0.720961 5 1 0 -1.964552 -2.119285 -0.948143 6 1 0 0.379175 0.635662 2.522311 7 8 0 1.334591 -0.718582 -1.616156 8 16 0 1.826146 0.210664 -0.680362 9 8 0 1.997029 1.604835 -0.586943 10 1 0 -0.468516 -3.190246 0.733409 11 1 0 0.693988 -1.838215 2.426195 12 6 0 -1.680285 -0.078000 -0.213123 13 6 0 -1.012672 0.734462 0.838376 14 6 0 -2.452575 0.464422 -1.169210 15 1 0 -2.650749 1.523155 -1.251926 16 1 0 -2.935946 -0.116027 -1.941466 17 6 0 -1.195735 2.059877 0.959699 18 1 0 -0.707888 2.661357 1.713048 19 1 0 -1.837795 2.638399 0.311040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.437036 2.831586 0.000000 4 C 1.457911 2.438705 1.347002 0.000000 5 H 3.441215 3.922250 1.090763 2.130091 0.000000 6 H 2.131678 1.090582 3.922069 3.443130 5.012668 7 O 3.629258 3.762650 3.236748 3.364112 3.645895 8 S 3.357091 3.138579 3.745834 3.669143 4.457551 9 O 4.202274 3.544588 4.680202 4.744678 5.449188 10 H 2.184581 3.394541 2.133596 1.088541 2.492529 11 H 1.088976 2.134682 3.392607 2.183429 4.304996 12 C 2.875003 2.525891 1.473883 2.470613 2.188128 13 C 2.470221 1.473714 2.526431 2.876527 3.498799 14 C 4.217148 3.778741 2.442349 3.675629 2.638669 15 H 4.917814 4.217987 3.452948 4.601190 3.718940 16 H 4.875884 4.661480 2.702140 4.043844 2.437896 17 C 3.675301 2.441863 3.779931 4.218861 4.657933 18 H 4.045638 2.703441 4.663813 4.879302 5.613882 19 H 4.600766 3.452574 4.219141 4.919356 4.923126 6 7 8 9 10 6 H 0.000000 7 O 4.457994 0.000000 8 S 3.539981 1.407421 0.000000 9 O 3.636511 2.626093 1.407707 0.000000 10 H 4.307705 3.857561 4.339403 5.551130 0.000000 11 H 2.495679 4.243177 3.889780 4.757259 2.458644 12 C 3.497612 3.386492 3.549183 4.061320 3.471366 13 C 2.186924 3.694009 3.261874 3.442003 3.963642 14 C 4.655691 3.992729 4.314026 4.630178 4.573078 15 H 4.920666 4.587045 4.700204 4.695820 5.560562 16 H 5.610737 4.325088 4.937067 5.397253 4.763821 17 C 2.636378 4.556031 3.903993 3.576718 5.305078 18 H 2.437222 5.165201 4.260943 3.704426 5.937866 19 H 3.716938 5.004742 4.505690 4.071917 6.002202 11 12 13 14 15 11 H 0.000000 12 C 3.962516 0.000000 13 C 3.471674 1.487095 0.000000 14 C 5.303765 1.343411 2.485285 0.000000 15 H 6.001221 2.141170 2.770324 1.080292 0.000000 16 H 5.934544 2.136656 3.485661 1.080254 1.801033 17 C 4.573487 2.486126 1.343487 2.942342 2.701190 18 H 4.766548 3.487086 2.137959 4.022172 3.723075 19 H 5.560924 2.770989 2.141002 2.700976 2.085073 16 17 18 19 16 H 0.000000 17 C 4.022394 0.000000 18 H 5.102311 1.080420 0.000000 19 H 3.723786 1.080596 1.800790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101604 0.8453462 0.7634189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5892640286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000567 -0.000145 0.000417 Rot= 1.000000 0.000033 0.000026 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116245120333E-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 6 -0.000384313 -0.000078087 0.000293626 2 6 -0.000348290 -0.000067995 0.000260192 3 6 -0.000298606 -0.000067049 0.000223929 4 6 -0.000365498 -0.000074406 0.000280858 5 1 -0.000025661 -0.000005695 0.000019663 6 1 -0.000031051 -0.000005728 0.000023493 7 8 0.000855591 0.000214926 -0.000683146 8 16 0.001165001 0.000242129 -0.000951626 9 8 0.000312695 0.000082100 -0.000083214 10 1 -0.000035772 -0.000005503 0.000027398 11 1 -0.000037063 -0.000006681 0.000028204 12 6 -0.000220544 -0.000057083 0.000155645 13 6 -0.000246546 -0.000055962 0.000176875 14 6 -0.000125453 -0.000052832 0.000092429 15 1 -0.000005087 -0.000005153 0.000003784 16 1 -0.000009159 -0.000004433 0.000006967 17 6 -0.000176612 -0.000045197 0.000110180 18 1 -0.000016601 -0.000003567 0.000010275 19 1 -0.000007030 -0.000003785 0.000004466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165001 RMS 0.000287903 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 = 0.003070203 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 9.76372 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036982 -1.315124 1.732746 2 6 0 -0.132199 0.020791 1.780000 3 6 0 -1.459102 -1.535477 -0.178407 4 6 0 -0.650796 -2.117474 0.728375 5 1 0 -1.972256 -2.121111 -0.942251 6 1 0 0.368946 0.633705 2.530006 7 8 0 1.351514 -0.714465 -1.630035 8 16 0 1.837946 0.212878 -0.689971 9 8 0 2.003461 1.606989 -0.588677 10 1 0 -0.479587 -3.192391 0.742121 11 1 0 0.681933 -1.840424 2.435540 12 6 0 -1.686050 -0.079530 -0.208886 13 6 0 -1.019333 0.732909 0.843179 14 6 0 -2.456044 0.463038 -1.166746 15 1 0 -2.652790 1.521941 -1.250648 16 1 0 -2.938868 -0.117430 -1.939317 17 6 0 -1.200504 2.058741 0.962710 18 1 0 -0.713318 2.660217 1.716476 19 1 0 -1.840288 2.637615 0.312130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.437074 2.831607 0.000000 4 C 1.457932 2.438654 1.346972 0.000000 5 H 3.441258 3.922269 1.090757 2.130085 0.000000 6 H 2.131609 1.090560 3.922068 3.443070 5.012664 7 O 3.660202 3.790823 3.268156 3.397025 3.674118 8 S 3.383462 3.165300 3.766824 3.692706 4.475353 9 O 4.218386 3.561979 4.693906 4.759341 5.461691 10 H 2.184563 3.394467 2.133585 1.088553 2.492551 11 H 1.088954 2.134634 3.392601 2.183422 4.304994 12 C 2.874972 2.525903 1.473844 2.470511 2.188101 13 C 2.470135 1.473687 2.526383 2.876401 3.498749 14 C 4.217119 3.778776 2.442288 3.675520 2.638612 15 H 4.917768 4.218016 3.452882 4.601071 3.718879 16 H 4.875879 4.661525 2.702104 4.043765 2.437871 17 C 3.675226 2.441819 3.779871 4.218751 4.657857 18 H 4.045559 2.703388 4.663757 4.879199 5.613808 19 H 4.600700 3.452533 4.219079 4.919251 4.923044 6 7 8 9 10 6 H 0.000000 7 O 4.482069 0.000000 8 S 3.564170 1.407232 0.000000 9 O 3.653095 2.626521 1.407551 0.000000 10 H 4.307616 3.888466 4.360929 5.565123 0.000000 11 H 2.495636 4.271420 3.914235 4.772524 2.458579 12 C 3.497606 3.413152 3.568683 4.074443 3.471292 13 C 2.186903 3.719220 3.284056 3.457096 3.963523 14 C 4.655714 4.012312 4.327614 4.640040 4.572998 15 H 4.920691 4.602162 4.711126 4.703841 5.560473 16 H 5.610765 4.342750 4.948526 5.405966 4.763775 17 C 2.636346 4.574472 3.920553 3.588352 5.304976 18 H 2.437187 5.181810 4.276612 3.715361 5.937762 19 H 3.716901 5.019567 4.518071 4.080203 6.002114 11 12 13 14 15 11 H 0.000000 12 C 3.962459 0.000000 13 C 3.471593 1.487081 0.000000 14 C 5.303706 1.343416 2.485310 0.000000 15 H 6.001154 2.141159 2.770354 1.080288 0.000000 16 H 5.934499 2.136675 3.485681 1.080245 1.801012 17 C 4.573432 2.486080 1.343481 2.942317 2.701155 18 H 4.766503 3.487039 2.137945 4.022146 3.723043 19 H 5.560873 2.770943 2.141002 2.700928 2.084985 16 17 18 19 16 H 0.000000 17 C 4.022361 0.000000 18 H 5.102276 1.080411 0.000000 19 H 3.723730 1.080590 1.800767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2085069 0.8368617 0.7572104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1300864650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117719486807E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366393 -0.000071769 0.000283702 2 6 -0.000339424 -0.000062490 0.000256070 3 6 -0.000255405 -0.000058799 0.000195834 4 6 -0.000327742 -0.000065169 0.000254897 5 1 -0.000020442 -0.000004943 0.000015951 6 1 -0.000031560 -0.000005423 0.000023913 7 8 0.000774850 0.000199814 -0.000632183 8 16 0.001092529 0.000217912 -0.000893875 9 8 0.000294602 0.000068082 -0.000089998 10 1 -0.000031381 -0.000004919 0.000024294 11 1 -0.000036256 -0.000006075 0.000027542 12 6 -0.000199167 -0.000050944 0.000143839 13 6 -0.000232839 -0.000050646 0.000170010 14 6 -0.000119097 -0.000048592 0.000089922 15 1 -0.000006213 -0.000004492 0.000004638 16 1 -0.000008092 -0.000004031 0.000006478 17 6 -0.000166156 -0.000040623 0.000104815 18 1 -0.000016283 -0.000003234 0.000010112 19 1 -0.000005529 -0.000003659 0.000004038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092529 RMS 0.000267805 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 = 0.003185696 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 10.06885 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026265 -1.317088 1.741129 2 6 0 -0.142248 0.018880 1.787709 3 6 0 -1.466185 -1.537117 -0.172947 4 6 0 -0.660066 -2.119293 0.735628 5 1 0 -1.978791 -2.122749 -0.937152 6 1 0 0.357825 0.631698 2.538478 7 8 0 1.368033 -0.710334 -1.643871 8 16 0 1.849830 0.214990 -0.699697 9 8 0 2.009988 1.608997 -0.590675 10 1 0 -0.490005 -3.194389 0.750449 11 1 0 0.669326 -1.842623 2.445446 12 6 0 -1.691658 -0.081004 -0.204683 13 6 0 -1.026113 0.731391 0.848141 14 6 0 -2.459575 0.461670 -1.164156 15 1 0 -2.655297 1.520688 -1.248954 16 1 0 -2.941650 -0.118799 -1.937182 17 6 0 -1.205319 2.057653 0.965790 18 1 0 -0.719012 2.659106 1.720128 19 1 0 -1.842543 2.636913 0.313052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347360 0.000000 3 C 2.437110 2.831626 0.000000 4 C 1.457949 2.438605 1.346946 0.000000 5 H 3.441297 3.922286 1.090752 2.130080 0.000000 6 H 2.131540 1.090538 3.922065 3.443011 5.012659 7 O 3.691438 3.819482 3.298481 3.429339 3.700756 8 S 3.410320 3.192808 3.787255 3.715995 4.492187 9 O 4.234907 3.580126 4.707049 4.773722 5.473238 10 H 2.184546 3.394399 2.133574 1.088564 2.492567 11 H 1.088934 2.134588 3.392598 2.183416 4.304992 12 C 2.874952 2.525920 1.473809 2.470423 2.188077 13 C 2.470060 1.473661 2.526344 2.876291 3.498712 14 C 4.217115 3.778832 2.442227 3.675429 2.638543 15 H 4.917758 4.218076 3.452818 4.600975 3.718805 16 H 4.875898 4.661589 2.702064 4.043700 2.437821 17 C 3.675164 2.441775 3.779835 4.218668 4.657812 18 H 4.045491 2.703334 4.663720 4.879120 5.613761 19 H 4.600649 3.452494 4.219049 4.919179 4.923003 6 7 8 9 10 6 H 0.000000 7 O 4.507062 0.000000 8 S 3.589638 1.407060 0.000000 9 O 3.671015 2.626904 1.407406 0.000000 10 H 4.307529 3.918623 4.381966 5.578629 0.000000 11 H 2.495587 4.300323 3.939453 4.788432 2.458523 12 C 3.497606 3.439335 3.588145 4.087453 3.471227 13 C 2.186884 3.744413 3.306588 3.472506 3.963421 14 C 4.655765 4.031662 4.341376 4.649972 4.572930 15 H 4.920757 4.617423 4.722574 4.712327 5.560401 16 H 5.610820 4.359966 4.959946 5.414525 4.763735 17 C 2.636307 4.592845 3.937410 3.600289 5.304903 18 H 2.437141 5.198593 4.292808 3.726927 5.937687 19 H 3.716857 5.034024 4.530451 4.088439 6.002063 11 12 13 14 15 11 H 0.000000 12 C 3.962415 0.000000 13 C 3.471519 1.487069 0.000000 14 C 5.303679 1.343421 2.485337 0.000000 15 H 6.001131 2.141149 2.770386 1.080285 0.000000 16 H 5.934487 2.136694 3.485703 1.080236 1.800992 17 C 4.573383 2.486039 1.343476 2.942276 2.701085 18 H 4.766459 3.486996 2.137933 4.022111 3.722989 19 H 5.560831 2.770900 2.141003 2.700843 2.084800 16 17 18 19 16 H 0.000000 17 C 4.022317 0.000000 18 H 5.102234 1.080401 0.000000 19 H 3.723646 1.080585 1.800744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068429 0.8284716 0.7510559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6747228910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119089638389E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-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=1.20D-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=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000349751 -0.000066101 0.000274191 2 6 -0.000331154 -0.000057331 0.000252031 3 6 -0.000216389 -0.000051504 0.000170892 4 6 -0.000293134 -0.000056605 0.000231412 5 1 -0.000015675 -0.000004171 0.000012846 6 1 -0.000032117 -0.000005212 0.000024145 7 8 0.000703776 0.000185929 -0.000587350 8 16 0.001021467 0.000195591 -0.000840123 9 8 0.000278119 0.000055611 -0.000095165 10 1 -0.000027351 -0.000004367 0.000021512 11 1 -0.000035553 -0.000005502 0.000026789 12 6 -0.000179589 -0.000045424 0.000133242 13 6 -0.000219937 -0.000045769 0.000163740 14 6 -0.000112779 -0.000044614 0.000087393 15 1 -0.000007134 -0.000003937 0.000005354 16 1 -0.000007071 -0.000003629 0.000006049 17 6 -0.000155807 -0.000036413 0.000099471 18 1 -0.000015929 -0.000002932 0.000009865 19 1 -0.000003992 -0.000003623 0.000003706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021467 RMS 0.000249372 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 = 0.003367173 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 10.37398 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015282 -1.319020 1.749837 2 6 0 -0.152765 0.016976 1.795871 3 6 0 -1.472621 -1.538634 -0.167865 4 6 0 -0.668947 -2.121009 0.742712 5 1 0 -1.984129 -2.124201 -0.932850 6 1 0 0.345785 0.629643 2.547745 7 8 0 1.384175 -0.706195 -1.657693 8 16 0 1.861738 0.216998 -0.709522 9 8 0 2.016612 1.610851 -0.592927 10 1 0 -0.499734 -3.196237 0.758381 11 1 0 0.656167 -1.844808 2.455916 12 6 0 -1.697092 -0.082418 -0.200516 13 6 0 -1.033001 0.729913 0.853260 14 6 0 -2.463154 0.460321 -1.161442 15 1 0 -2.658261 1.519401 -1.246848 16 1 0 -2.944274 -0.120130 -1.935064 17 6 0 -1.210157 2.056620 0.968931 18 1 0 -0.724943 2.658030 1.723992 19 1 0 -1.844518 2.636299 0.313788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347310 0.000000 3 C 2.437143 2.831643 0.000000 4 C 1.457964 2.438559 1.346923 0.000000 5 H 3.441333 3.922302 1.090748 2.130075 0.000000 6 H 2.131473 1.090517 3.922061 3.442951 5.012653 7 O 3.722994 3.848671 3.327736 3.461063 3.725804 8 S 3.437615 3.221060 3.807044 3.738934 4.507968 9 O 4.251824 3.599026 4.719607 4.787791 5.483803 10 H 2.184530 3.394336 2.133562 1.088574 2.492579 11 H 1.088914 2.134543 3.392596 2.183411 4.304992 12 C 2.874941 2.525942 1.473777 2.470347 2.188054 13 C 2.469994 1.473638 2.526315 2.876197 3.498685 14 C 4.217137 3.778908 2.442166 3.675356 2.638461 15 H 4.917783 4.218166 3.452756 4.600902 3.718721 16 H 4.875941 4.661672 2.702019 4.043650 2.437747 17 C 3.675114 2.441732 3.779821 4.218610 4.657797 18 H 4.045433 2.703279 4.663704 4.879064 5.613741 19 H 4.600613 3.452455 4.219048 4.919139 4.923003 6 7 8 9 10 6 H 0.000000 7 O 4.533037 0.000000 8 S 3.616376 1.406904 0.000000 9 O 3.690292 2.627243 1.407270 0.000000 10 H 4.307445 3.948017 4.402438 5.591612 0.000000 11 H 2.495532 4.329921 3.965406 4.804980 2.458474 12 C 3.497615 3.465064 3.607493 4.100335 3.471170 13 C 2.186866 3.769620 3.329397 3.488216 3.963336 14 C 4.655843 4.050798 4.355241 4.659961 4.572872 15 H 4.920863 4.632857 4.734487 4.721273 5.560344 16 H 5.610901 4.376743 4.971253 5.422916 4.763702 17 C 2.636261 4.611167 3.954486 3.612499 5.304861 18 H 2.437084 5.215571 4.309472 3.739094 5.937640 19 H 3.716807 5.048115 4.542743 4.096584 6.002049 11 12 13 14 15 11 H 0.000000 12 C 3.962383 0.000000 13 C 3.471453 1.487058 0.000000 14 C 5.303684 1.343426 2.485365 0.000000 15 H 6.001150 2.141140 2.770418 1.080283 0.000000 16 H 5.934508 2.136712 3.485726 1.080227 1.800974 17 C 4.573340 2.486000 1.343472 2.942221 2.700980 18 H 4.766417 3.486956 2.137922 4.022068 3.722914 19 H 5.560797 2.770860 2.141004 2.700721 2.084521 16 17 18 19 16 H 0.000000 17 C 4.022262 0.000000 18 H 5.102185 1.080390 0.000000 19 H 3.723534 1.080580 1.800720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051678 0.8201886 0.7449662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2235547441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120365495250E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334182 -0.000061030 0.000264866 2 6 -0.000323062 -0.000052494 0.000247706 3 6 -0.000181225 -0.000045053 0.000148810 4 6 -0.000261549 -0.000048660 0.000210261 5 1 -0.000011316 -0.000003355 0.000010314 6 1 -0.000032668 -0.000005097 0.000024123 7 8 0.000641434 0.000173278 -0.000547730 8 16 0.000951494 0.000174912 -0.000789620 9 8 0.000263133 0.000044601 -0.000098904 10 1 -0.000023681 -0.000003818 0.000019052 11 1 -0.000034937 -0.000004958 0.000025921 12 6 -0.000161619 -0.000040488 0.000123654 13 6 -0.000207621 -0.000041292 0.000157847 14 6 -0.000106572 -0.000040900 0.000084844 15 1 -0.000007879 -0.000003506 0.000005949 16 1 -0.000006108 -0.000003225 0.000005679 17 6 -0.000145650 -0.000032576 0.000094200 18 1 -0.000015547 -0.000002661 0.000009540 19 1 -0.000002445 -0.000003678 0.000003487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951494 RMS 0.000232358 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 = 0.003636352 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 10.67911 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004042 -1.320915 1.758867 2 6 0 -0.163746 0.015083 1.804482 3 6 0 -1.478396 -1.540027 -0.163160 4 6 0 -0.677420 -2.122619 0.749622 5 1 0 -1.988256 -2.125468 -0.929336 6 1 0 0.332820 0.627543 2.557807 7 8 0 1.399979 -0.702054 -1.671533 8 16 0 1.873603 0.218898 -0.719424 9 8 0 2.023337 1.612546 -0.595422 10 1 0 -0.508750 -3.197932 0.765912 11 1 0 0.642460 -1.846976 2.466947 12 6 0 -1.702341 -0.083770 -0.196386 13 6 0 -1.039983 0.728476 0.858531 14 6 0 -2.466768 0.458994 -1.158607 15 1 0 -2.661671 1.518083 -1.244334 16 1 0 -2.946728 -0.121422 -1.932964 17 6 0 -1.214993 2.055646 0.972123 18 1 0 -0.731088 2.656995 1.728056 19 1 0 -1.846181 2.635777 0.314328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.437174 2.831658 0.000000 4 C 1.457976 2.438515 1.346903 0.000000 5 H 3.441365 3.922316 1.090745 2.130071 0.000000 6 H 2.131406 1.090497 3.922056 3.442892 5.012647 7 O 3.754900 3.878428 3.355954 3.492218 3.749280 8 S 3.465286 3.249990 3.826113 3.761452 4.522618 9 O 4.269124 3.618668 4.731564 4.801530 5.493371 10 H 2.184516 3.394278 2.133551 1.088584 2.492586 11 H 1.088896 2.134499 3.392596 2.183407 4.304993 12 C 2.874941 2.525969 1.473750 2.470283 2.188034 13 C 2.469938 1.473616 2.526294 2.876118 3.498670 14 C 4.217183 3.779003 2.442105 3.675300 2.638367 15 H 4.917840 4.218285 3.452697 4.600850 3.718625 16 H 4.876007 4.661773 2.701971 4.043614 2.437650 17 C 3.675075 2.441688 3.779829 4.218576 4.657810 18 H 4.045384 2.703224 4.663706 4.879028 5.613747 19 H 4.600590 3.452418 4.219076 4.919128 4.923042 6 7 8 9 10 6 H 0.000000 7 O 4.560041 0.000000 8 S 3.644345 1.406764 0.000000 9 O 3.710921 2.627539 1.407143 0.000000 10 H 4.307365 3.976656 4.422280 5.604052 0.000000 11 H 2.495471 4.360241 3.992056 4.822159 2.458432 12 C 3.497632 3.490375 3.626645 4.113076 3.471121 13 C 2.186850 3.794873 3.352402 3.504211 3.963265 14 C 4.655946 4.069749 4.369136 4.670000 4.572824 15 H 4.921008 4.648495 4.746802 4.730678 5.560302 16 H 5.611008 4.393101 4.982378 5.431134 4.763674 17 C 2.636208 4.629460 3.971700 3.624957 5.304846 18 H 2.437019 5.232768 4.326534 3.751837 5.937620 19 H 3.716752 5.061849 4.554860 4.104610 6.002068 11 12 13 14 15 11 H 0.000000 12 C 3.962364 0.000000 13 C 3.471392 1.487049 0.000000 14 C 5.303719 1.343432 2.485394 0.000000 15 H 6.001209 2.141132 2.770451 1.080280 0.000000 16 H 5.934561 2.136731 3.485750 1.080219 1.800957 17 C 4.573301 2.485966 1.343470 2.942151 2.700840 18 H 4.766376 3.486919 2.137913 4.022016 3.722818 19 H 5.560771 2.770823 2.141007 2.700565 2.084153 16 17 18 19 16 H 0.000000 17 C 4.022196 0.000000 18 H 5.102130 1.080379 0.000000 19 H 3.723396 1.080577 1.800697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034830 0.8120241 0.7389504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7769352256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000562 -0.000124 0.000446 Rot= 1.000000 0.000022 0.000043 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121555515339E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.83D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319473 -0.000056520 0.000255497 2 6 -0.000314815 -0.000047953 0.000242824 3 6 -0.000149643 -0.000039342 0.000129338 4 6 -0.000232793 -0.000041267 0.000191272 5 1 -0.000007328 -0.000002480 0.000008318 6 1 -0.000033177 -0.000005079 0.000023810 7 8 0.000586868 0.000161856 -0.000512448 8 16 0.000882378 0.000155622 -0.000741712 9 8 0.000249530 0.000034982 -0.000101397 10 1 -0.000020354 -0.000003255 0.000016894 11 1 -0.000034393 -0.000004442 0.000024922 12 6 -0.000145102 -0.000036097 0.000114916 13 6 -0.000195736 -0.000037184 0.000152159 14 6 -0.000100519 -0.000037459 0.000082255 15 1 -0.000008457 -0.000003204 0.000006432 16 1 -0.000005214 -0.000002825 0.000005375 17 6 -0.000135710 -0.000029106 0.000089007 18 1 -0.000015143 -0.000002426 0.000009147 19 1 -0.000000917 -0.000003821 0.000003392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882378 RMS 0.000216542 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 = 0.004034962 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 10.98424 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007446 -1.322772 1.768209 2 6 0 -0.175177 0.013201 1.813530 3 6 0 -1.483501 -1.541295 -0.158827 4 6 0 -0.685476 -2.124121 0.756360 5 1 0 -1.991171 -2.126552 -0.926595 6 1 0 0.318939 0.625402 2.568648 7 8 0 1.415489 -0.697914 -1.685425 8 16 0 1.885358 0.220688 -0.729378 9 8 0 2.030172 1.614076 -0.598148 10 1 0 -0.517044 -3.199475 0.773048 11 1 0 0.628211 -1.849124 2.478527 12 6 0 -1.707393 -0.085061 -0.192295 13 6 0 -1.047043 0.727084 0.863947 14 6 0 -2.470406 0.457689 -1.155655 15 1 0 -2.665513 1.516736 -1.241422 16 1 0 -2.949005 -0.122674 -1.930882 17 6 0 -1.219804 2.054732 0.975356 18 1 0 -0.737419 2.656003 1.732305 19 1 0 -1.847508 2.635349 0.314667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347223 0.000000 3 C 2.437203 2.831671 0.000000 4 C 1.457986 2.438474 1.346885 0.000000 5 H 3.441395 3.922329 1.090744 2.130067 0.000000 6 H 2.131340 1.090479 3.922051 3.442835 5.012642 7 O 3.787186 3.908784 3.383184 3.522845 3.771228 8 S 3.493267 3.279518 3.844388 3.783481 4.536067 9 O 4.286794 3.639033 4.742917 4.814930 5.501942 10 H 2.184503 3.394225 2.133540 1.088593 2.492589 11 H 1.088879 2.134457 3.392598 2.183404 4.304995 12 C 2.874949 2.526001 1.473725 2.470229 2.188015 13 C 2.469891 1.473597 2.526282 2.876052 3.498664 14 C 4.217250 3.779115 2.442045 3.675258 2.638264 15 H 4.917927 4.218427 3.452639 4.600818 3.718521 16 H 4.876093 4.661889 2.701919 4.043591 2.437532 17 C 3.675045 2.441644 3.779856 4.218563 4.657849 18 H 4.045343 2.703168 4.663725 4.879011 5.613775 19 H 4.600580 3.452382 4.219129 4.919143 4.923116 6 7 8 9 10 6 H 0.000000 7 O 4.588108 0.000000 8 S 3.673478 1.406639 0.000000 9 O 3.732880 2.627795 1.407027 0.000000 10 H 4.307288 4.004570 4.441433 5.615938 0.000000 11 H 2.495406 4.391309 4.019353 4.839957 2.458397 12 C 3.497655 3.515312 3.645518 4.125673 3.471080 13 C 2.186836 3.820207 3.375515 3.520473 3.963209 14 C 4.656072 4.088552 4.382985 4.680090 4.572786 15 H 4.921186 4.664375 4.759449 4.740541 5.560275 16 H 5.611136 4.409077 4.993253 5.439181 4.763652 17 C 2.636151 4.647751 3.988968 3.637641 5.304855 18 H 2.436945 5.250205 4.343916 3.765127 5.937622 19 H 3.716694 5.075249 4.566717 4.112496 6.002118 11 12 13 14 15 11 H 0.000000 12 C 3.962355 0.000000 13 C 3.471339 1.487041 0.000000 14 C 5.303781 1.343439 2.485423 0.000000 15 H 6.001305 2.141124 2.770483 1.080279 0.000000 16 H 5.934644 2.136749 3.485774 1.080211 1.800941 17 C 4.573267 2.485934 1.343468 2.942067 2.700671 18 H 4.766336 3.486886 2.137906 4.021958 3.722705 19 H 5.560753 2.770789 2.141011 2.700379 2.083708 16 17 18 19 16 H 0.000000 17 C 4.022121 0.000000 18 H 5.102069 1.080368 0.000000 19 H 3.723235 1.080574 1.800673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017921 0.8039880 0.7330165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3351728490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122666804926E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-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 6 -0.000305410 -0.000052516 0.000245913 2 6 -0.000306208 -0.000043682 0.000237201 3 6 -0.000121391 -0.000034282 0.000112242 4 6 -0.000206653 -0.000034388 0.000174224 5 1 -0.000003690 -0.000001543 0.000006826 6 1 -0.000033613 -0.000005156 0.000023193 7 8 0.000539111 0.000151606 -0.000480725 8 16 0.000814030 0.000137519 -0.000695850 9 8 0.000237185 0.000026704 -0.000102810 10 1 -0.000017351 -0.000002668 0.000015018 11 1 -0.000033887 -0.000003946 0.000023771 12 6 -0.000129908 -0.000032214 0.000106879 13 6 -0.000184170 -0.000033431 0.000146575 14 6 -0.000094632 -0.000034282 0.000079615 15 1 -0.000008884 -0.000003037 0.000006812 16 1 -0.000004389 -0.000002426 0.000005126 17 6 -0.000126004 -0.000025989 0.000083890 18 1 -0.000014712 -0.000002223 0.000008686 19 1 0.000000577 -0.000004044 0.000003414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814030 RMS 0.000201732 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 = 0.004663797 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 11.28937 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019168 -1.324588 1.777853 2 6 0 -0.187043 0.011334 1.822997 3 6 0 -1.487936 -1.542439 -0.154854 4 6 0 -0.693108 -2.125515 0.762930 5 1 0 -1.992883 -2.127455 -0.924599 6 1 0 0.304162 0.623222 2.580240 7 8 0 1.430758 -0.693775 -1.699402 8 16 0 1.896933 0.222368 -0.739357 9 8 0 2.037128 1.615441 -0.601095 10 1 0 -0.524616 -3.200866 0.779801 11 1 0 0.613434 -1.851253 2.490639 12 6 0 -1.712241 -0.086289 -0.188245 13 6 0 -1.054166 0.725737 0.869498 14 6 0 -2.474059 0.456407 -1.152589 15 1 0 -2.669771 1.515359 -1.238123 16 1 0 -2.951102 -0.123889 -1.928815 17 6 0 -1.224568 2.053879 0.978623 18 1 0 -0.743907 2.655057 1.736725 19 1 0 -1.848476 2.635013 0.314803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.437231 2.831683 0.000000 4 C 1.457995 2.438435 1.346869 0.000000 5 H 3.441423 3.922341 1.090744 2.130064 0.000000 6 H 2.131275 1.090462 3.922046 3.442778 5.012638 7 O 3.819884 3.939765 3.409492 3.552994 3.791712 8 S 3.521486 3.309554 3.861803 3.804962 4.548258 9 O 4.304825 3.660098 4.753673 4.827992 5.509529 10 H 2.184491 3.394177 2.133529 1.088601 2.492588 11 H 1.088863 2.134417 3.392602 2.183403 4.304999 12 C 2.874964 2.526035 1.473703 2.470184 2.187998 13 C 2.469851 1.473579 2.526277 2.875997 3.498668 14 C 4.217336 3.779238 2.441986 3.675230 2.638153 15 H 4.918040 4.218589 3.452584 4.600802 3.718410 16 H 4.876198 4.662017 2.701866 4.043580 2.437399 17 C 3.675024 2.441601 3.779899 4.218567 4.657909 18 H 4.045308 2.703112 4.663756 4.879009 5.613823 19 H 4.600579 3.452348 4.219203 4.919179 4.923218 6 7 8 9 10 6 H 0.000000 7 O 4.617255 0.000000 8 S 3.703692 1.406528 0.000000 9 O 3.756137 2.628010 1.406919 0.000000 10 H 4.307215 4.031804 4.459851 5.627274 0.000000 11 H 2.495336 4.423145 4.047239 4.858363 2.458369 12 C 3.497684 3.539927 3.664032 4.138127 3.471045 13 C 2.186825 3.845661 3.398643 3.536992 3.963165 14 C 4.656217 4.107252 4.396715 4.690236 4.572756 15 H 4.921391 4.680534 4.772356 4.750865 5.560260 16 H 5.611283 4.424715 5.003813 5.447068 4.763636 17 C 2.636091 4.666066 4.006202 3.650534 5.304885 18 H 2.436867 5.267904 4.361536 3.778937 5.937645 19 H 3.716633 5.088342 4.578231 4.120233 6.002192 11 12 13 14 15 11 H 0.000000 12 C 3.962357 0.000000 13 C 3.471291 1.487034 0.000000 14 C 5.303867 1.343445 2.485452 0.000000 15 H 6.001431 2.141118 2.770515 1.080278 0.000000 16 H 5.934751 2.136768 3.485798 1.080204 1.800927 17 C 4.573237 2.485905 1.343468 2.941973 2.700478 18 H 4.766297 3.486855 2.137901 4.021893 3.722578 19 H 5.560741 2.770759 2.141017 2.700170 2.083202 16 17 18 19 16 H 0.000000 17 C 4.022038 0.000000 18 H 5.102004 1.080356 0.000000 19 H 3.723056 1.080572 1.800650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001004 0.7960884 0.7271706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8985257226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123705285934E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-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 6 -0.000291795 -0.000048969 0.000235971 2 6 -0.000297109 -0.000039667 0.000230766 3 6 -0.000096234 -0.000029810 0.000097305 4 6 -0.000182916 -0.000027972 0.000158911 5 1 -0.000000381 -0.000000545 0.000005791 6 1 -0.000033951 -0.000005317 0.000022271 7 8 0.000497268 0.000142458 -0.000451847 8 16 0.000746454 0.000120458 -0.000651658 9 8 0.000225982 0.000019685 -0.000103294 10 1 -0.000014647 -0.000002053 0.000013396 11 1 -0.000033402 -0.000003474 0.000022467 12 6 -0.000115941 -0.000028798 0.000099445 13 6 -0.000172860 -0.000029993 0.000141003 14 6 -0.000088910 -0.000031368 0.000076906 15 1 -0.000009165 -0.000002998 0.000007093 16 1 -0.000003633 -0.000002031 0.000004926 17 6 -0.000116525 -0.000023215 0.000078835 18 1 -0.000014260 -0.000002051 0.000008165 19 1 0.000002024 -0.000004341 0.000003548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746454 RMS 0.000187778 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 = 0.005556919 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 11.59450 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031112 -1.326365 1.787782 2 6 0 -0.199321 0.009482 1.832858 3 6 0 -1.491706 -1.543461 -0.151227 4 6 0 -0.700319 -2.126803 0.769337 5 1 0 -1.993412 -2.128181 -0.923314 6 1 0 0.288517 0.621007 2.592546 7 8 0 1.445843 -0.689634 -1.713496 8 16 0 1.908259 0.223939 -0.749332 9 8 0 2.044223 1.616639 -0.604254 10 1 0 -0.531473 -3.202106 0.786188 11 1 0 0.598144 -1.853362 2.503256 12 6 0 -1.716878 -0.087457 -0.184234 13 6 0 -1.061333 0.724437 0.875173 14 6 0 -2.477719 0.455144 -1.149413 15 1 0 -2.674428 1.513951 -1.234453 16 1 0 -2.953020 -0.125070 -1.926759 17 6 0 -1.229264 2.053088 0.981912 18 1 0 -0.750525 2.654159 1.741299 19 1 0 -1.849070 2.634768 0.314738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.437257 2.831693 0.000000 4 C 1.458002 2.438399 1.346855 0.000000 5 H 3.441449 3.922353 1.090745 2.130061 0.000000 6 H 2.131212 1.090447 3.922041 3.442723 5.012635 7 O 3.853021 3.971392 3.434953 3.582726 3.810811 8 S 3.549866 3.339998 3.878298 3.825835 4.559141 9 O 4.323207 3.681841 4.763849 4.840724 5.516155 10 H 2.184481 3.394134 2.133518 1.088610 2.492585 11 H 1.088849 2.134379 3.392608 2.183404 4.305006 12 C 2.874987 2.526071 1.473683 2.470146 2.187982 13 C 2.469817 1.473562 2.526277 2.875952 3.498679 14 C 4.217437 3.779371 2.441929 3.675214 2.638037 15 H 4.918172 4.218765 3.452532 4.600801 3.718295 16 H 4.876318 4.662154 2.701812 4.043579 2.437254 17 C 3.675010 2.441560 3.779953 4.218585 4.657984 18 H 4.045279 2.703058 4.663798 4.879019 5.613885 19 H 4.600587 3.452315 4.219292 4.919232 4.923341 6 7 8 9 10 6 H 0.000000 7 O 4.647491 0.000000 8 S 3.734886 1.406433 0.000000 9 O 3.780650 2.628187 1.406822 0.000000 10 H 4.307146 4.058413 4.477488 5.638071 0.000000 11 H 2.495264 4.455766 4.075648 4.877362 2.458347 12 C 3.497718 3.564276 3.682108 4.150450 3.471015 13 C 2.186816 3.871270 3.421694 3.553759 3.963131 14 C 4.656374 4.125899 4.410251 4.700449 4.572735 15 H 4.921617 4.697010 4.785445 4.761655 5.560256 16 H 5.611444 4.440069 5.013997 5.454814 4.763626 17 C 2.636030 4.684437 4.023313 3.663622 5.304930 18 H 2.436788 5.285886 4.379309 3.793241 5.937681 19 H 3.716573 5.101160 4.589320 4.127815 6.002285 11 12 13 14 15 11 H 0.000000 12 C 3.962367 0.000000 13 C 3.471248 1.487028 0.000000 14 C 5.303972 1.343452 2.485480 0.000000 15 H 6.001582 2.141114 2.770547 1.080277 0.000000 16 H 5.934880 2.136786 3.485823 1.080197 1.800914 17 C 4.573211 2.485879 1.343469 2.941872 2.700267 18 H 4.766259 3.486828 2.137897 4.021826 3.722443 19 H 5.560735 2.770731 2.141023 2.699944 2.082652 16 17 18 19 16 H 0.000000 17 C 4.021949 0.000000 18 H 5.101936 1.080345 0.000000 19 H 3.722864 1.080570 1.800626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1984146 0.7883320 0.7214177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4672020248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124675900705E-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 6 -0.000278496 -0.000045843 0.000225594 2 6 -0.000287465 -0.000035890 0.000223499 3 6 -0.000073944 -0.000025846 0.000084312 4 6 -0.000161358 -0.000021987 0.000145134 5 1 0.000002607 0.000000502 0.000005173 6 1 -0.000034184 -0.000005553 0.000021065 7 8 0.000460504 0.000134363 -0.000425171 8 16 0.000679796 0.000104306 -0.000608933 9 8 0.000215792 0.000013842 -0.000102983 10 1 -0.000012221 -0.000001413 0.000012006 11 1 -0.000032913 -0.000003021 0.000021013 12 6 -0.000103115 -0.000025815 0.000092527 13 6 -0.000161764 -0.000026843 0.000135399 14 6 -0.000083341 -0.000028701 0.000074110 15 1 -0.000009314 -0.000003082 0.000007287 16 1 -0.000002944 -0.000001644 0.000004767 17 6 -0.000107275 -0.000020768 0.000073829 18 1 -0.000013778 -0.000001905 0.000007586 19 1 0.000003413 -0.000004702 0.000003788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679796 RMS 0.000174569 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 = 0.006753385 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 11.89963 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043263 -1.328101 1.797979 2 6 0 -0.211991 0.007647 1.843088 3 6 0 -1.494823 -1.544363 -0.147927 4 6 0 -0.707109 -2.127984 0.775588 5 1 0 -1.992785 -2.128733 -0.922702 6 1 0 0.272035 0.618758 2.605522 7 8 0 1.460802 -0.685486 -1.727735 8 16 0 1.919268 0.225400 -0.759275 9 8 0 2.051475 1.617672 -0.607618 10 1 0 -0.537626 -3.203200 0.792228 11 1 0 0.582362 -1.855452 2.516350 12 6 0 -1.721301 -0.088564 -0.180264 13 6 0 -1.068531 0.723183 0.880960 14 6 0 -2.481377 0.453897 -1.146131 15 1 0 -2.679463 1.512508 -1.230428 16 1 0 -2.954759 -0.126220 -1.924711 17 6 0 -1.233872 2.052357 0.985217 18 1 0 -0.757241 2.653308 1.746008 19 1 0 -1.849273 2.634610 0.314476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347118 0.000000 3 C 2.437282 2.831702 0.000000 4 C 1.458008 2.438364 1.346843 0.000000 5 H 3.441475 3.922364 1.090748 2.130059 0.000000 6 H 2.131151 1.090433 3.922036 3.442670 5.012633 7 O 3.886621 4.003679 3.459650 3.612100 3.828616 8 S 3.578329 3.370753 3.893819 3.846047 4.568677 9 O 4.341935 3.704243 4.773470 4.853142 5.521854 10 H 2.184473 3.394095 2.133508 1.088618 2.492580 11 H 1.088836 2.134342 3.392616 2.183406 4.305014 12 C 2.875014 2.526108 1.473665 2.470116 2.187969 13 C 2.469790 1.473547 2.526282 2.875914 3.498695 14 C 4.217547 3.779509 2.441874 3.675207 2.637920 15 H 4.918319 4.218948 3.452483 4.600811 3.718179 16 H 4.876448 4.662296 2.701759 4.043588 2.437103 17 C 3.675000 2.441520 3.780014 4.218611 4.658070 18 H 4.045255 2.703006 4.663847 4.879035 5.613956 19 H 4.600601 3.452286 4.219392 4.919295 4.923478 6 7 8 9 10 6 H 0.000000 7 O 4.678818 0.000000 8 S 3.766957 1.406351 0.000000 9 O 3.806377 2.628326 1.406733 0.000000 10 H 4.307081 4.084459 4.494306 5.648346 0.000000 11 H 2.495190 4.489179 4.104507 4.896943 2.458331 12 C 3.497756 3.588420 3.699671 4.162657 3.470991 13 C 2.186809 3.897071 3.444575 3.570772 3.963106 14 C 4.656540 4.144543 4.423522 4.710745 4.572720 15 H 4.921854 4.713840 4.798641 4.772916 5.560261 16 H 5.611614 4.455194 5.023745 5.462442 4.763622 17 C 2.635972 4.702889 4.040212 3.676898 5.304986 18 H 2.436712 5.304164 4.397144 3.808015 5.937728 19 H 3.716517 5.113732 4.599905 4.135245 6.002390 11 12 13 14 15 11 H 0.000000 12 C 3.962383 0.000000 13 C 3.471211 1.487023 0.000000 14 C 5.304089 1.343459 2.485508 0.000000 15 H 6.001750 2.141110 2.770577 1.080277 0.000000 16 H 5.935023 2.136805 3.485848 1.080192 1.800902 17 C 4.573187 2.485855 1.343470 2.941767 2.700048 18 H 4.766223 3.486804 2.137895 4.021757 3.722303 19 H 5.560733 2.770708 2.141032 2.699710 2.082080 16 17 18 19 16 H 0.000000 17 C 4.021857 0.000000 18 H 5.101867 1.080334 0.000000 19 H 3.722666 1.080570 1.800602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967425 0.7807239 0.7157614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0413767219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000539 -0.000102 0.000469 Rot= 1.000000 0.000014 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125582832347E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265421 -0.000043090 0.000214773 2 6 -0.000277287 -0.000032336 0.000215437 3 6 -0.000054302 -0.000022342 0.000073070 4 6 -0.000141792 -0.000016411 0.000132719 5 1 0.000005288 0.000001591 0.000004909 6 1 -0.000034303 -0.000005856 0.000019595 7 8 0.000428062 0.000127264 -0.000400158 8 16 0.000614325 0.000088968 -0.000567611 9 8 0.000206484 0.000009086 -0.000102005 10 1 -0.000010048 -0.000000751 0.000010817 11 1 -0.000032407 -0.000002591 0.000019422 12 6 -0.000091341 -0.000023220 0.000086054 13 6 -0.000150885 -0.000023962 0.000129759 14 6 -0.000077930 -0.000026274 0.000071235 15 1 -0.000009341 -0.000003274 0.000007397 16 1 -0.000002320 -0.000001267 0.000004644 17 6 -0.000098252 -0.000018630 0.000068864 18 1 -0.000013269 -0.000001786 0.000006960 19 1 0.000004741 -0.000005118 0.000004118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614325 RMS 0.000162035 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 = 0.008289355 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 12.20476 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055608 -1.329800 1.808423 2 6 0 -0.225031 0.005827 1.853660 3 6 0 -1.497297 -1.545148 -0.144938 4 6 0 -0.713485 -2.129062 0.781690 5 1 0 -1.991035 -2.129113 -0.922721 6 1 0 0.254749 0.616477 2.619126 7 8 0 1.475689 -0.681328 -1.742146 8 16 0 1.929895 0.226755 -0.769155 9 8 0 2.058908 1.618543 -0.611179 10 1 0 -0.543089 -3.204148 0.797942 11 1 0 0.566108 -1.857526 2.529887 12 6 0 -1.725506 -0.089614 -0.176333 13 6 0 -1.075742 0.721974 0.886849 14 6 0 -2.485028 0.452664 -1.142749 15 1 0 -2.684858 1.511025 -1.226066 16 1 0 -2.956323 -0.127346 -1.922667 17 6 0 -1.238368 2.051685 0.988528 18 1 0 -0.764023 2.652505 1.750835 19 1 0 -1.849068 2.634536 0.314020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.437306 2.831710 0.000000 4 C 1.458014 2.438332 1.346833 0.000000 5 H 3.441500 3.922376 1.090751 2.130058 0.000000 6 H 2.131092 1.090421 3.922032 3.442620 5.012632 7 O 3.920706 4.036639 3.483663 3.641177 3.845220 8 S 3.606799 3.401716 3.908316 3.865547 4.576831 9 O 4.361007 3.727286 4.782564 4.865264 5.526664 10 H 2.184466 3.394060 2.133499 1.088626 2.492574 11 H 1.088824 2.134308 3.392626 2.183411 4.305025 12 C 2.875044 2.526145 1.473650 2.470090 2.187957 13 C 2.469767 1.473533 2.526289 2.875882 3.498714 14 C 4.217662 3.779645 2.441821 3.675207 2.637805 15 H 4.918472 4.219133 3.452438 4.600829 3.718066 16 H 4.876584 4.662439 2.701710 4.043604 2.436954 17 C 3.674995 2.441483 3.780079 4.218641 4.658160 18 H 4.045234 2.702959 4.663897 4.879055 5.614029 19 H 4.600619 3.452260 4.219495 4.919363 4.923620 6 7 8 9 10 6 H 0.000000 7 O 4.711230 0.000000 8 S 3.799795 1.406282 0.000000 9 O 3.833275 2.628428 1.406654 0.000000 10 H 4.307021 4.110004 4.510270 5.658123 0.000000 11 H 2.495115 4.523390 4.133743 4.917094 2.458321 12 C 3.497795 3.612416 3.716650 4.174768 3.470971 13 C 2.186806 3.923095 3.467196 3.588029 3.963087 14 C 4.656707 4.163232 4.436457 4.721143 4.572711 15 H 4.922094 4.731057 4.811866 4.784658 5.560273 16 H 5.611786 4.470148 5.033002 5.469979 4.763624 17 C 2.635920 4.721445 4.056810 3.690353 5.305046 18 H 2.436645 5.322750 4.414953 3.823235 5.937777 19 H 3.716467 5.126088 4.609907 4.142525 6.002498 11 12 13 14 15 11 H 0.000000 12 C 3.962403 0.000000 13 C 3.471177 1.487019 0.000000 14 C 5.304212 1.343465 2.485535 0.000000 15 H 6.001925 2.141107 2.770607 1.080278 0.000000 16 H 5.935173 2.136823 3.485873 1.080187 1.800890 17 C 4.573167 2.485833 1.343472 2.941661 2.699828 18 H 4.766188 3.486782 2.137893 4.021689 3.722167 19 H 5.560734 2.770687 2.141041 2.699478 2.081510 16 17 18 19 16 H 0.000000 17 C 4.021766 0.000000 18 H 5.101800 1.080324 0.000000 19 H 3.722469 1.080570 1.800579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950926 0.7732687 0.7102049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6212098597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000532 -0.000097 0.000473 Rot= 1.000000 0.000012 0.000061 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126429716891E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=8.84D-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 6 -0.000252530 -0.000040688 0.000203535 2 6 -0.000266655 -0.000029007 0.000206688 3 6 -0.000037087 -0.000019248 0.000063385 4 6 -0.000124050 -0.000011216 0.000121501 5 1 0.000007682 0.000002708 0.000004977 6 1 -0.000034311 -0.000006217 0.000017893 7 8 0.000399283 0.000121102 -0.000376326 8 16 0.000550395 0.000074411 -0.000527800 9 8 0.000197930 0.000005295 -0.000100457 10 1 -0.000008105 -0.000000072 0.000009808 11 1 -0.000031877 -0.000002178 0.000017705 12 6 -0.000080563 -0.000020976 0.000079982 13 6 -0.000140228 -0.000021321 0.000124083 14 6 -0.000072669 -0.000024067 0.000068277 15 1 -0.000009256 -0.000003564 0.000007434 16 1 -0.000001758 -0.000000901 0.000004550 17 6 -0.000089465 -0.000016788 0.000063941 18 1 -0.000012739 -0.000001687 0.000006297 19 1 0.000006004 -0.000005587 0.000004529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550395 RMS 0.000150143 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 = 0.010195381 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 12.50989 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068132 -1.331461 1.819095 2 6 0 -0.238419 0.004022 1.864547 3 6 0 -1.499144 -1.545817 -0.142240 4 6 0 -0.719450 -2.130038 0.787650 5 1 0 -1.988193 -2.129324 -0.923327 6 1 0 0.236692 0.614161 2.633310 7 8 0 1.490559 -0.677152 -1.756749 8 16 0 1.940077 0.228005 -0.778947 9 8 0 2.066543 1.619257 -0.614935 10 1 0 -0.547875 -3.204953 0.803347 11 1 0 0.549403 -1.859588 2.543834 12 6 0 -1.729494 -0.090610 -0.172443 13 6 0 -1.082953 0.720811 0.892827 14 6 0 -2.488664 0.451440 -1.139271 15 1 0 -2.690591 1.509498 -1.221386 16 1 0 -2.957717 -0.128453 -1.920621 17 6 0 -1.242732 2.051070 0.991834 18 1 0 -0.770840 2.651748 1.755759 19 1 0 -1.848440 2.634542 0.313372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.437330 2.831718 0.000000 4 C 1.458019 2.438301 1.346823 0.000000 5 H 3.441525 3.922387 1.090755 2.130059 0.000000 6 H 2.131035 1.090411 3.922029 3.442572 5.012633 7 O 3.955287 4.070276 3.507070 3.670012 3.860713 8 S 3.635197 3.432794 3.921744 3.884286 4.583573 9 O 4.380420 3.750956 4.791165 4.877112 5.530629 10 H 2.184461 3.394028 2.133490 1.088635 2.492568 11 H 1.088813 2.134276 3.392638 2.183418 4.305038 12 C 2.875075 2.526180 1.473636 2.470068 2.187947 13 C 2.469748 1.473521 2.526298 2.875854 3.498735 14 C 4.217777 3.779777 2.441773 3.675211 2.637697 15 H 4.918624 4.219311 3.452397 4.600852 3.717960 16 H 4.876721 4.662578 2.701665 4.043626 2.436813 17 C 3.674991 2.441450 3.780141 4.218671 4.658245 18 H 4.045215 2.702917 4.663945 4.879074 5.614099 19 H 4.600638 3.452238 4.219595 4.919429 4.923756 6 7 8 9 10 6 H 0.000000 7 O 4.744712 0.000000 8 S 3.833294 1.406226 0.000000 9 O 3.861305 2.628496 1.406583 0.000000 10 H 4.306965 4.135104 4.525347 5.667426 0.000000 11 H 2.495041 4.558393 4.163279 4.937803 2.458317 12 C 3.497833 3.636317 3.732976 4.186806 3.470954 13 C 2.186806 3.949368 3.489469 3.605535 3.963072 14 C 4.656868 4.182011 4.448989 4.731664 4.572706 15 H 4.922326 4.748690 4.825045 4.796890 5.560290 16 H 5.611953 4.484984 5.041712 5.477454 4.763632 17 C 2.635877 4.740124 4.073021 3.703981 5.305104 18 H 2.436591 5.341649 4.432644 3.838877 5.937824 19 H 3.716426 5.138251 4.619246 4.149657 6.002603 11 12 13 14 15 11 H 0.000000 12 C 3.962425 0.000000 13 C 3.471148 1.487016 0.000000 14 C 5.304334 1.343471 2.485560 0.000000 15 H 6.002098 2.141105 2.770636 1.080279 0.000000 16 H 5.935324 2.136842 3.485897 1.080182 1.800880 17 C 4.573149 2.485813 1.343474 2.941560 2.699618 18 H 4.766157 3.486762 2.137893 4.021627 3.722039 19 H 5.560738 2.770670 2.141052 2.699258 2.080967 16 17 18 19 16 H 0.000000 17 C 4.021677 0.000000 18 H 5.101738 1.080314 0.000000 19 H 3.722279 1.080570 1.800556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934740 0.7659700 0.7047506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2068673423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127219830545E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239843 -0.000038607 0.000191961 2 6 -0.000255659 -0.000025888 0.000197360 3 6 -0.000022090 -0.000016516 0.000055077 4 6 -0.000107973 -0.000006382 0.000111360 5 1 0.000009799 0.000003841 0.000005321 6 1 -0.000034221 -0.000006629 0.000015989 7 8 0.000373569 0.000115839 -0.000353267 8 16 0.000488470 0.000060620 -0.000489712 9 8 0.000189991 0.000002332 -0.000098434 10 1 -0.000006374 0.000000618 0.000008959 11 1 -0.000031321 -0.000001788 0.000015885 12 6 -0.000070704 -0.000019053 0.000074258 13 6 -0.000129829 -0.000018898 0.000118412 14 6 -0.000067573 -0.000022065 0.000065263 15 1 -0.000009077 -0.000003937 0.000007408 16 1 -0.000001252 -0.000000549 0.000004475 17 6 -0.000080934 -0.000015232 0.000059075 18 1 -0.000012186 -0.000001606 0.000005600 19 1 0.000007205 -0.000006101 0.000005010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489712 RMS 0.000138889 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 16 Maximum DWI gradient std dev = 0.012509129 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 12.81502 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080822 -1.333088 1.829973 2 6 0 -0.252135 0.002229 1.875722 3 6 0 -1.500377 -1.546373 -0.139815 4 6 0 -0.725011 -2.130915 0.793474 5 1 0 -1.984293 -2.129368 -0.924480 6 1 0 0.217893 0.611811 2.648031 7 8 0 1.505454 -0.672953 -1.771554 8 16 0 1.949754 0.229153 -0.788626 9 8 0 2.074405 1.619819 -0.618881 10 1 0 -0.551999 -3.205618 0.808464 11 1 0 0.532268 -1.861640 2.558154 12 6 0 -1.733262 -0.091553 -0.168591 13 6 0 -1.090148 0.719690 0.898883 14 6 0 -2.492280 0.450219 -1.135703 15 1 0 -2.696643 1.507919 -1.216405 16 1 0 -2.958942 -0.129547 -1.918573 17 6 0 -1.246940 2.050509 0.995125 18 1 0 -0.777656 2.651037 1.760761 19 1 0 -1.847368 2.634623 0.312533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.437353 2.831725 0.000000 4 C 1.458024 2.438272 1.346815 0.000000 5 H 3.441551 3.922398 1.090760 2.130061 0.000000 6 H 2.130982 1.090403 3.922027 3.442527 5.012636 7 O 3.990369 4.104585 3.529937 3.698648 3.875179 8 S 3.663454 3.463894 3.934063 3.902221 4.588878 9 O 4.400176 3.775239 4.799306 4.888709 5.533789 10 H 2.184457 3.394000 2.133483 1.088644 2.492564 11 H 1.088804 2.134246 3.392651 2.183427 4.305055 12 C 2.875105 2.526213 1.473623 2.470048 2.187938 13 C 2.469730 1.473510 2.526306 2.875827 3.498753 14 C 4.217884 3.779898 2.441729 3.675216 2.637600 15 H 4.918767 4.219476 3.452361 4.600876 3.717865 16 H 4.876852 4.662708 2.701627 4.043652 2.436687 17 C 3.674988 2.441422 3.780196 4.218694 4.658320 18 H 4.045198 2.702883 4.663986 4.879086 5.614157 19 H 4.600657 3.452221 4.219686 4.919486 4.923876 6 7 8 9 10 6 H 0.000000 7 O 4.779244 0.000000 8 S 3.867349 1.406181 0.000000 9 O 3.890429 2.628529 1.406522 0.000000 10 H 4.306913 4.159808 4.539506 5.676280 0.000000 11 H 2.494968 4.594175 4.193045 4.959062 2.458318 12 C 3.497869 3.660164 3.748587 4.198796 3.470940 13 C 2.186808 3.975908 3.511313 3.623291 3.963057 14 C 4.657016 4.200917 4.461054 4.742329 4.572704 15 H 4.922540 4.766762 4.838104 4.809621 5.560308 16 H 5.612109 4.499749 5.049826 5.484894 4.763646 17 C 2.635847 4.758932 4.088760 3.717774 5.305154 18 H 2.436557 5.360854 4.450131 3.854914 5.937861 19 H 3.716399 5.150233 4.627848 4.156641 6.002695 11 12 13 14 15 11 H 0.000000 12 C 3.962446 0.000000 13 C 3.471121 1.487014 0.000000 14 C 5.304447 1.343476 2.485584 0.000000 15 H 6.002258 2.141104 2.770663 1.080281 0.000000 16 H 5.935468 2.136860 3.485921 1.080179 1.800870 17 C 4.573134 2.485794 1.343475 2.941467 2.699428 18 H 4.766129 3.486744 2.137893 4.021572 3.721928 19 H 5.560743 2.770656 2.141064 2.699059 2.080476 16 17 18 19 16 H 0.000000 17 C 4.021595 0.000000 18 H 5.101681 1.080305 0.000000 19 H 3.722105 1.080571 1.800532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918962 0.7588314 0.6994009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7985445249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000514 -0.000088 0.000481 Rot= 1.000000 0.000010 0.000066 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127956237284E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227394 -0.000036820 0.000180145 2 6 -0.000244443 -0.000022981 0.000187601 3 6 -0.000009105 -0.000014111 0.000047986 4 6 -0.000093432 -0.000001893 0.000102191 5 1 0.000011661 0.000004981 0.000005898 6 1 -0.000034043 -0.000007087 0.000013918 7 8 0.000350409 0.000111414 -0.000330662 8 16 0.000429035 0.000047656 -0.000453614 9 8 0.000182544 0.000000026 -0.000096017 10 1 -0.000004839 0.000001314 0.000008248 11 1 -0.000030743 -0.000001418 0.000013984 12 6 -0.000061717 -0.000017417 0.000068865 13 6 -0.000119722 -0.000016670 0.000112780 14 6 -0.000062646 -0.000020248 0.000062211 15 1 -0.000008809 -0.000004382 0.000007323 16 1 -0.000000800 -0.000000211 0.000004420 17 6 -0.000072685 -0.000013950 0.000054280 18 1 -0.000011619 -0.000001543 0.000004885 19 1 0.000008348 -0.000006661 0.000005558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453614 RMS 0.000128286 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 = 0.015269628 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 13.12015 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093662 -1.334685 1.841035 2 6 0 -0.266161 0.000444 1.887159 3 6 0 -1.501009 -1.546817 -0.137647 4 6 0 -0.730171 -2.131693 0.799167 5 1 0 -1.979367 -2.129244 -0.926140 6 1 0 0.198381 0.609421 2.663245 7 8 0 1.520413 -0.668729 -1.786565 8 16 0 1.958873 0.230205 -0.798170 9 8 0 2.082513 1.620236 -0.623012 10 1 0 -0.555472 -3.206144 0.813309 11 1 0 0.514724 -1.863688 2.572812 12 6 0 -1.736810 -0.092446 -0.164780 13 6 0 -1.097314 0.718610 0.905005 14 6 0 -2.495869 0.448997 -1.132049 15 1 0 -2.702995 1.506284 -1.211142 16 1 0 -2.960004 -0.130632 -1.916518 17 6 0 -1.250968 2.050000 0.998391 18 1 0 -0.784439 2.650369 1.765821 19 1 0 -1.845833 2.634775 0.311506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347017 0.000000 3 C 2.437377 2.831732 0.000000 4 C 1.458030 2.438246 1.346808 0.000000 5 H 3.441578 3.922410 1.090765 2.130066 0.000000 6 H 2.130932 1.090395 3.922026 3.442485 5.012640 7 O 4.025943 4.139551 3.552317 3.727117 3.888688 8 S 3.691502 3.494933 3.945236 3.919312 4.592724 9 O 4.420274 3.800125 4.807019 4.900077 5.536186 10 H 2.184456 3.393975 2.133477 1.088653 2.492563 11 H 1.088796 2.134219 3.392665 2.183439 4.305076 12 C 2.875132 2.526241 1.473612 2.470029 2.187933 13 C 2.469714 1.473501 2.526312 2.875800 3.498769 14 C 4.217979 3.780002 2.441692 3.675221 2.637518 15 H 4.918893 4.219619 3.452331 4.600897 3.717785 16 H 4.876972 4.662824 2.701597 4.043680 2.436585 17 C 3.674983 2.441400 3.780238 4.218706 4.658376 18 H 4.045181 2.702857 4.664015 4.879087 5.614197 19 H 4.600671 3.452209 4.219758 4.919526 4.923970 6 7 8 9 10 6 H 0.000000 7 O 4.814795 0.000000 8 S 3.901863 1.406149 0.000000 9 O 3.920610 2.628530 1.406468 0.000000 10 H 4.306867 4.184151 4.552724 5.684710 0.000000 11 H 2.494899 4.630714 4.222970 4.980861 2.458325 12 C 3.497901 3.683991 3.763424 4.210758 3.470927 13 C 2.186815 4.002718 3.532652 3.641300 3.963041 14 C 4.657143 4.219979 4.472592 4.753157 4.572704 15 H 4.922725 4.785286 4.850973 4.822859 5.560327 16 H 5.612246 4.514484 5.057297 5.492328 4.763664 17 C 2.635834 4.777868 4.103946 3.731721 5.305188 18 H 2.436550 5.380353 4.467327 3.871319 5.937883 19 H 3.716389 5.162039 4.635637 4.163474 6.002764 11 12 13 14 15 11 H 0.000000 12 C 3.962463 0.000000 13 C 3.471096 1.487013 0.000000 14 C 5.304543 1.343481 2.485605 0.000000 15 H 6.002394 2.141104 2.770689 1.080283 0.000000 16 H 5.935596 2.136877 3.485945 1.080177 1.800861 17 C 4.573120 2.485777 1.343477 2.941388 2.699268 18 H 4.766106 3.486727 2.137894 4.021527 3.721841 19 H 5.560747 2.770645 2.141077 2.698893 2.080066 16 17 18 19 16 H 0.000000 17 C 4.021523 0.000000 18 H 5.101634 1.080297 0.000000 19 H 3.721954 1.080573 1.800509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903689 0.7518563 0.6941581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3964758111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000504 -0.000084 0.000484 Rot= 1.000000 0.000009 0.000068 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128641891991E-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 6 -0.000215259 -0.000035314 0.000168211 2 6 -0.000233140 -0.000020278 0.000177552 3 6 0.000002064 -0.000011996 0.000041958 4 6 -0.000080318 0.000002268 0.000093905 5 1 0.000013288 0.000006121 0.000006669 6 1 -0.000033795 -0.000007585 0.000011707 7 8 0.000329347 0.000107757 -0.000308264 8 16 0.000372607 0.000035606 -0.000419791 9 8 0.000175465 -0.000001798 -0.000093279 10 1 -0.000003478 0.000002015 0.000007661 11 1 -0.000030150 -0.000001071 0.000012023 12 6 -0.000053543 -0.000016041 0.000063782 13 6 -0.000109961 -0.000014618 0.000107244 14 6 -0.000057905 -0.000018601 0.000059144 15 1 -0.000008471 -0.000004887 0.000007195 16 1 -0.000000395 0.000000115 0.000004376 17 6 -0.000064747 -0.000012936 0.000049582 18 1 -0.000011044 -0.000001493 0.000004160 19 1 0.000009434 -0.000007264 0.000006165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419791 RMS 0.000118359 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 = 0.018521305 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 13.42528 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106643 -1.336256 1.852259 2 6 0 -0.280479 -0.001335 1.898831 3 6 0 -1.501053 -1.547152 -0.135720 4 6 0 -0.734935 -2.132377 0.804732 5 1 0 -1.973445 -2.128954 -0.928269 6 1 0 0.178182 0.606988 2.678910 7 8 0 1.535460 -0.664477 -1.801772 8 16 0 1.967389 0.231166 -0.807563 9 8 0 2.090886 1.620514 -0.627323 10 1 0 -0.558306 -3.206534 0.817895 11 1 0 0.496789 -1.865739 2.587772 12 6 0 -1.740136 -0.093294 -0.161010 13 6 0 -1.104437 0.717567 0.911182 14 6 0 -2.499425 0.447770 -1.128316 15 1 0 -2.709626 1.504584 -1.205614 16 1 0 -2.960903 -0.131715 -1.914455 17 6 0 -1.254793 2.049539 1.001621 18 1 0 -0.791152 2.649741 1.770919 19 1 0 -1.843810 2.634994 0.310288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346997 0.000000 3 C 2.437400 2.831740 0.000000 4 C 1.458037 2.438221 1.346802 0.000000 5 H 3.441607 3.922422 1.090771 2.130073 0.000000 6 H 2.130886 1.090390 3.922027 3.442447 5.012646 7 O 4.061987 4.175148 3.574250 3.755434 3.901297 8 S 3.719284 3.525838 3.955235 3.935529 4.595096 9 O 4.440715 3.825601 4.814334 4.911236 5.537858 10 H 2.184457 3.393952 2.133472 1.088662 2.492566 11 H 1.088789 2.134194 3.392680 2.183454 4.305100 12 C 2.875154 2.526263 1.473603 2.470010 2.187929 13 C 2.469698 1.473492 2.526314 2.875769 3.498777 14 C 4.218054 3.780084 2.441661 3.675222 2.637457 15 H 4.918992 4.219731 3.452306 4.600911 3.717726 16 H 4.877075 4.662920 2.701578 4.043706 2.436514 17 C 3.674975 2.441384 3.780261 4.218700 4.658405 18 H 4.045163 2.702843 4.664027 4.879071 5.614211 19 H 4.600680 3.452204 4.219805 4.919543 4.924027 6 7 8 9 10 6 H 0.000000 7 O 4.851323 0.000000 8 S 3.936749 1.406127 0.000000 9 O 3.951815 2.628500 1.406423 0.000000 10 H 4.306825 4.208155 4.564980 5.692739 0.000000 11 H 2.494834 4.667972 4.252996 5.003193 2.458337 12 C 3.497926 3.707813 3.777439 4.222714 3.470914 13 C 2.186825 4.029792 3.553419 3.659562 3.963021 14 C 4.657241 4.239213 4.483550 4.764165 4.572704 15 H 4.922869 4.804267 4.863589 4.836607 5.560342 16 H 5.612356 4.529218 5.064085 5.499781 4.763688 17 C 2.635843 4.796916 4.118504 3.745809 5.305200 18 H 2.436575 5.400120 4.484153 3.888061 5.937882 19 H 3.716400 5.173662 4.642544 4.170145 6.002803 11 12 13 14 15 11 H 0.000000 12 C 3.962474 0.000000 13 C 3.471073 1.487012 0.000000 14 C 5.304614 1.343484 2.485625 0.000000 15 H 6.002496 2.141103 2.770713 1.080285 0.000000 16 H 5.935699 2.136894 3.485968 1.080176 1.800853 17 C 4.573107 2.485759 1.343478 2.941327 2.699148 18 H 4.766089 3.486712 2.137894 4.021497 3.721784 19 H 5.560750 2.770636 2.141091 2.698771 2.079765 16 17 18 19 16 H 0.000000 17 C 4.021465 0.000000 18 H 5.101598 1.080290 0.000000 19 H 3.721835 1.080574 1.800486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1889019 0.7450479 0.6890241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0009432069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129279696650E-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=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 6 -0.000203517 -0.000034077 0.000156269 2 6 -0.000221883 -0.000017773 0.000167353 3 6 0.000011601 -0.000010140 0.000036849 4 6 -0.000068527 0.000006127 0.000086445 5 1 0.000014701 0.000007254 0.000007604 6 1 -0.000033497 -0.000008120 0.000009385 7 8 0.000309977 0.000104774 -0.000285914 8 16 0.000319680 0.000024612 -0.000388492 9 8 0.000168643 -0.000003339 -0.000090285 10 1 -0.000002282 0.000002716 0.000007186 11 1 -0.000029555 -0.000000748 0.000010023 12 6 -0.000046128 -0.000014898 0.000058991 13 6 -0.000100578 -0.000012725 0.000101848 14 6 -0.000053364 -0.000017103 0.000056095 15 1 -0.000008074 -0.000005441 0.000007029 16 1 -0.000000036 0.000000425 0.000004343 17 6 -0.000057159 -0.000012179 0.000045011 18 1 -0.000010468 -0.000001456 0.000003432 19 1 0.000010466 -0.000007909 0.000006828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388492 RMS 0.000109132 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 = 0.022308142 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 13.73041 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119753 -1.337806 1.863626 2 6 0 -0.295074 -0.003116 1.910716 3 6 0 -1.500522 -1.547380 -0.134020 4 6 0 -0.739308 -2.132968 0.810173 5 1 0 -1.966554 -2.128497 -0.930834 6 1 0 0.157321 0.604505 2.694983 7 8 0 1.550609 -0.660199 -1.817155 8 16 0 1.975264 0.232046 -0.816794 9 8 0 2.099537 1.620663 -0.631808 10 1 0 -0.560513 -3.206790 0.822238 11 1 0 0.478478 -1.867800 2.603000 12 6 0 -1.743238 -0.094097 -0.157283 13 6 0 -1.111502 0.716560 0.917402 14 6 0 -2.502940 0.446532 -1.124510 15 1 0 -2.716516 1.502814 -1.199839 16 1 0 -2.961644 -0.132800 -1.912383 17 6 0 -1.258388 2.049121 1.004804 18 1 0 -0.797761 2.649151 1.776037 19 1 0 -1.841275 2.635275 0.308879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.437424 2.831749 0.000000 4 C 1.458045 2.438198 1.346797 0.000000 5 H 3.441638 3.922435 1.090777 2.130084 0.000000 6 H 2.130844 1.090385 3.922029 3.442414 5.012654 7 O 4.098464 4.211333 3.595752 3.783599 3.913042 8 S 3.746756 3.556549 3.964042 3.950849 4.595987 9 O 4.461499 3.851655 4.821277 4.922204 5.538837 10 H 2.184459 3.393932 2.133468 1.088672 2.492574 11 H 1.088783 2.134172 3.392697 2.183471 4.305128 12 C 2.875167 2.526277 1.473595 2.469988 2.187929 13 C 2.469681 1.473486 2.526311 2.875732 3.498777 14 C 4.218104 3.780139 2.441638 3.675216 2.637422 15 H 4.919057 4.219806 3.452288 4.600914 3.717691 16 H 4.877154 4.662993 2.701571 4.043731 2.436483 17 C 3.674961 2.441378 3.780260 4.218672 4.658400 18 H 4.045143 2.702841 4.664017 4.879033 5.614191 19 H 4.600679 3.452205 4.219819 4.919529 4.924033 6 7 8 9 10 6 H 0.000000 7 O 4.888775 0.000000 8 S 3.971929 1.406114 0.000000 9 O 3.984008 2.628441 1.406385 0.000000 10 H 4.306789 4.231827 4.576263 5.700388 0.000000 11 H 2.494774 4.705904 4.283072 5.026051 2.458355 12 C 3.497941 3.731632 3.790591 4.234678 3.470901 13 C 2.186838 4.057106 3.573558 3.678074 3.962994 14 C 4.657303 4.258623 4.493885 4.775367 4.572703 15 H 4.922960 4.823699 4.875897 4.850868 5.560352 16 H 5.612431 4.543968 5.070156 5.507273 4.763716 17 C 2.635877 4.816050 4.132370 3.760018 5.305182 18 H 2.436641 5.420117 4.500537 3.905104 5.937850 19 H 3.716437 5.185079 4.648506 4.176641 6.002800 11 12 13 14 15 11 H 0.000000 12 C 3.962475 0.000000 13 C 3.471051 1.487012 0.000000 14 C 5.304651 1.343486 2.485643 0.000000 15 H 6.002551 2.141103 2.770736 1.080288 0.000000 16 H 5.935769 2.136911 3.485989 1.080175 1.800845 17 C 4.573096 2.485742 1.343478 2.941289 2.699082 18 H 4.766078 3.486698 2.137895 4.021484 3.721766 19 H 5.560749 2.770630 2.141106 2.698704 2.079602 16 17 18 19 16 H 0.000000 17 C 4.021423 0.000000 18 H 5.101576 1.080283 0.000000 19 H 3.721756 1.080576 1.800463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1875053 0.7384089 0.6840008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6122707688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129872517124E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.02D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.32D-09 Max=8.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192236 -0.000033089 0.000144430 2 6 -0.000210813 -0.000015457 0.000157130 3 6 0.000019682 -0.000008524 0.000032551 4 6 -0.000057973 0.000009697 0.000079740 5 1 0.000015920 0.000008378 0.000008672 6 1 -0.000033158 -0.000008690 0.000006976 7 8 0.000291939 0.000102341 -0.000263531 8 16 0.000270700 0.000014846 -0.000359902 9 8 0.000161976 -0.000004788 -0.000087094 10 1 -0.000001235 0.000003416 0.000006808 11 1 -0.000028967 -0.000000446 0.000008002 12 6 -0.000039439 -0.000013962 0.000054479 13 6 -0.000091617 -0.000010964 0.000096648 14 6 -0.000049033 -0.000015741 0.000053088 15 1 -0.000007624 -0.000006037 0.000006832 16 1 0.000000282 0.000000723 0.000004315 17 6 -0.000049955 -0.000011677 0.000040598 18 1 -0.000009898 -0.000001429 0.000002712 19 1 0.000011448 -0.000008597 0.000007545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359902 RMS 0.000100619 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 = 0.026680305 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 14.03554 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132984 -1.339340 1.875114 2 6 0 -0.309934 -0.004902 1.922788 3 6 0 -1.499428 -1.547501 -0.132536 4 6 0 -0.743296 -2.133469 0.815490 5 1 0 -1.958721 -2.127870 -0.933803 6 1 0 0.135816 0.601965 2.711426 7 8 0 1.565860 -0.655901 -1.832681 8 16 0 1.982473 0.232856 -0.825858 9 8 0 2.108475 1.620691 -0.636459 10 1 0 -0.562105 -3.206913 0.826348 11 1 0 0.459805 -1.869881 2.618461 12 6 0 -1.746116 -0.094861 -0.153601 13 6 0 -1.118498 0.715584 0.923655 14 6 0 -2.506408 0.445280 -1.120639 15 1 0 -2.723648 1.500967 -1.193833 16 1 0 -2.962226 -0.133891 -1.910304 17 6 0 -1.261729 2.048743 1.007931 18 1 0 -0.804231 2.648592 1.781157 19 1 0 -1.838203 2.635611 0.307279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346963 0.000000 3 C 2.437449 2.831760 0.000000 4 C 1.458055 2.438178 1.346792 0.000000 5 H 3.441672 3.922449 1.090783 2.130098 0.000000 6 H 2.130807 1.090381 3.922034 3.442385 5.012662 7 O 4.135324 4.248053 3.616827 3.811591 3.923946 8 S 3.773885 3.587020 3.971649 3.965266 4.595399 9 O 4.482625 3.878273 4.827871 4.932999 5.539153 10 H 2.184464 3.393913 2.133467 1.088682 2.492589 11 H 1.088778 2.134152 3.392714 2.183491 4.305160 12 C 2.875171 2.526283 1.473588 2.469962 2.187931 13 C 2.469660 1.473480 2.526301 2.875688 3.498765 14 C 4.218120 3.780160 2.441624 3.675202 2.637417 15 H 4.919077 4.219833 3.452278 4.600902 3.717686 16 H 4.877202 4.663034 2.701579 4.043751 2.436500 17 C 3.674939 2.441380 3.780229 4.218614 4.658350 18 H 4.045121 2.702854 4.663980 4.878968 5.614129 19 H 4.600665 3.452215 4.219790 4.919475 4.923979 6 7 8 9 10 6 H 0.000000 7 O 4.927085 0.000000 8 S 4.007339 1.406111 0.000000 9 O 4.017153 2.628355 1.406355 0.000000 10 H 4.306759 4.255154 4.586575 5.707676 0.000000 11 H 2.494722 4.744446 4.313160 5.049427 2.458378 12 C 3.497945 3.755431 3.802854 4.246663 3.470886 13 C 2.186856 4.084623 3.593027 3.696828 3.962956 14 C 4.657319 4.278197 4.503562 4.786771 4.572699 15 H 4.922985 4.843561 4.887850 4.865636 5.560354 16 H 5.612463 4.558737 5.075487 5.514821 4.763749 17 C 2.635943 4.835228 4.145488 3.774324 5.305126 18 H 2.436754 5.440297 4.516417 3.922410 5.937779 19 H 3.716502 5.196261 4.653471 4.182938 6.002745 11 12 13 14 15 11 H 0.000000 12 C 3.962463 0.000000 13 C 3.471028 1.487013 0.000000 14 C 5.304645 1.343487 2.485658 0.000000 15 H 6.002547 2.141102 2.770756 1.080290 0.000000 16 H 5.935796 2.136926 3.486010 1.080176 1.800837 17 C 4.573085 2.485724 1.343477 2.941280 2.699079 18 H 4.766074 3.486684 2.137894 4.021493 3.721796 19 H 5.560744 2.770626 2.141121 2.698703 2.079607 16 17 18 19 16 H 0.000000 17 C 4.021402 0.000000 18 H 5.101572 1.080278 0.000000 19 H 3.721726 1.080578 1.800439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861889 0.7319418 0.6790893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2308096276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130423168503E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=9.26D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181484 -0.000032336 0.000132789 2 6 -0.000200024 -0.000013324 0.000146990 3 6 0.000026469 -0.000007121 0.000028953 4 6 -0.000048575 0.000013003 0.000073738 5 1 0.000016964 0.000009488 0.000009853 6 1 -0.000032798 -0.000009288 0.000004502 7 8 0.000274893 0.000100278 -0.000241180 8 16 0.000226055 0.000006489 -0.000334035 9 8 0.000155374 -0.000006291 -0.000083767 10 1 -0.000000326 0.000004113 0.000006521 11 1 -0.000028397 -0.000000166 0.000005973 12 6 -0.000033420 -0.000013211 0.000050234 13 6 -0.000083116 -0.000009325 0.000091683 14 6 -0.000044916 -0.000014497 0.000050140 15 1 -0.000007137 -0.000006664 0.000006616 16 1 0.000000563 0.000001007 0.000004295 17 6 -0.000043168 -0.000011413 0.000036371 18 1 -0.000009342 -0.000001413 0.000002005 19 1 0.000012383 -0.000009328 0.000008317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334035 RMS 0.000092818 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 = 0.031765076 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 14.34067 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146332 -1.340867 1.886703 2 6 0 -0.325047 -0.006703 1.935026 3 6 0 -1.497781 -1.547516 -0.131257 4 6 0 -0.746905 -2.133885 0.820687 5 1 0 -1.949970 -2.127073 -0.937148 6 1 0 0.113686 0.599359 2.728201 7 8 0 1.581200 -0.651589 -1.848307 8 16 0 1.989004 0.233610 -0.834759 9 8 0 2.117704 1.620609 -0.641265 10 1 0 -0.563095 -3.206906 0.830237 11 1 0 0.440777 -1.871993 2.634124 12 6 0 -1.748767 -0.095587 -0.149968 13 6 0 -1.125413 0.714635 0.929931 14 6 0 -2.509822 0.444009 -1.116708 15 1 0 -2.731000 1.499037 -1.187612 16 1 0 -2.962650 -0.134992 -1.908219 17 6 0 -1.264793 2.048399 1.010992 18 1 0 -0.810531 2.648059 1.786263 19 1 0 -1.834568 2.635998 0.305487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346948 0.000000 3 C 2.437474 2.831773 0.000000 4 C 1.458066 2.438159 1.346788 0.000000 5 H 3.441710 3.922465 1.090789 2.130116 0.000000 6 H 2.130776 1.090378 3.922040 3.442361 5.012673 7 O 4.172502 4.285238 3.637454 3.839375 3.934009 8 S 3.800657 3.617222 3.978065 3.978785 4.593346 9 O 4.504089 3.905439 4.834135 4.943633 5.538830 10 H 2.184471 3.393895 2.133467 1.088693 2.492611 11 H 1.088775 2.134135 3.392731 2.183514 4.305197 12 C 2.875162 2.526279 1.473582 2.469931 2.187937 13 C 2.469636 1.473476 2.526282 2.875633 3.498739 14 C 4.218098 3.780142 2.441621 3.675175 2.637448 15 H 4.919043 4.219803 3.452275 4.600871 3.717716 16 H 4.877214 4.663040 2.701604 4.043764 2.436573 17 C 3.674908 2.441394 3.780162 4.218521 4.658248 18 H 4.045093 2.702884 4.663909 4.878870 5.614015 19 H 4.600635 3.452234 4.219711 4.919372 4.923850 6 7 8 9 10 6 H 0.000000 7 O 4.966175 0.000000 8 S 4.042930 1.406115 0.000000 9 O 4.051215 2.628244 1.406332 0.000000 10 H 4.306734 4.278112 4.595930 5.714622 0.000000 11 H 2.494679 4.783528 4.343239 5.073315 2.458407 12 C 3.497934 3.779177 3.814217 4.258673 3.470869 13 C 2.186877 4.112289 3.611802 3.715811 3.962905 14 C 4.657280 4.297911 4.512561 4.798378 4.572693 15 H 4.922931 4.863823 4.899413 4.880902 5.560344 16 H 5.612442 4.573515 5.080066 5.522436 4.763786 17 C 2.636044 4.854400 4.157818 3.788699 5.305024 18 H 2.436923 5.460600 4.531746 3.939937 5.937661 19 H 3.716602 5.207161 4.657396 4.189010 6.002627 11 12 13 14 15 11 H 0.000000 12 C 3.962436 0.000000 13 C 3.471004 1.487014 0.000000 14 C 5.304587 1.343486 2.485670 0.000000 15 H 6.002473 2.141100 2.770773 1.080293 0.000000 16 H 5.935771 2.136939 3.486029 1.080178 1.800829 17 C 4.573073 2.485706 1.343475 2.941305 2.699152 18 H 4.766079 3.486670 2.137893 4.021526 3.721880 19 H 5.560731 2.770623 2.141137 2.698782 2.079811 16 17 18 19 16 H 0.000000 17 C 4.021406 0.000000 18 H 5.101587 1.080274 0.000000 19 H 3.721753 1.080580 1.800416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849624 0.7256478 0.6742902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8569176358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000457 -0.000073 0.000488 Rot= 1.000000 0.000006 0.000076 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130934380476E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171307 -0.000031808 0.000121423 2 6 -0.000189601 -0.000011351 0.000137010 3 6 0.000032104 -0.000005908 0.000025967 4 6 -0.000040261 0.000016064 0.000068396 5 1 0.000017855 0.000010585 0.000011129 6 1 -0.000032425 -0.000009912 0.000001982 7 8 0.000258546 0.000098397 -0.000218964 8 16 0.000186023 -0.000000284 -0.000310830 9 8 0.000148767 -0.000007981 -0.000080360 10 1 0.000000455 0.000004806 0.000006314 11 1 -0.000027854 0.000000095 0.000003947 12 6 -0.000028022 -0.000012628 0.000046244 13 6 -0.000075078 -0.000007786 0.000086982 14 6 -0.000041018 -0.000013356 0.000047274 15 1 -0.000006618 -0.000007315 0.000006384 16 1 0.000000812 0.000001279 0.000004278 17 6 -0.000036844 -0.000011387 0.000032367 18 1 -0.000008805 -0.000001404 0.000001318 19 1 0.000013271 -0.000010104 0.000009140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310830 RMS 0.000085710 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 = 0.037596261 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 14.64580 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159793 -1.342395 1.898377 2 6 0 -0.340405 -0.008525 1.947409 3 6 0 -1.495595 -1.547429 -0.130171 4 6 0 -0.750146 -2.134218 0.825765 5 1 0 -1.940324 -2.126101 -0.940842 6 1 0 0.090945 0.596677 2.745272 7 8 0 1.596602 -0.647276 -1.863979 8 16 0 1.994862 0.234324 -0.843508 9 8 0 2.127220 1.620427 -0.646218 10 1 0 -0.563500 -3.206772 0.833918 11 1 0 0.421398 -1.874147 2.649962 12 6 0 -1.751193 -0.096278 -0.146386 13 6 0 -1.132237 0.713708 0.936219 14 6 0 -2.513176 0.442715 -1.112726 15 1 0 -2.738553 1.497017 -1.181194 16 1 0 -2.962917 -0.136104 -1.906130 17 6 0 -1.267558 2.048082 1.013982 18 1 0 -0.816630 2.647544 1.791345 19 1 0 -1.830348 2.636427 0.303507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.437502 2.831789 0.000000 4 C 1.458080 2.438144 1.346785 0.000000 5 H 3.441751 3.922482 1.090794 2.130138 0.000000 6 H 2.130750 1.090375 3.922049 3.442343 5.012685 7 O 4.209921 4.322809 3.657601 3.866903 3.943215 8 S 3.827076 3.647144 3.983312 3.991432 4.589854 9 O 4.525893 3.933136 4.840082 4.954122 5.537886 10 H 2.184481 3.393879 2.133469 1.088703 2.492643 11 H 1.088772 2.134120 3.392749 2.183540 4.305239 12 C 2.875137 2.526262 1.473578 2.469893 2.187947 13 C 2.469606 1.473473 2.526253 2.875565 3.498696 14 C 4.218029 3.780076 2.441630 3.675133 2.637521 15 H 4.918945 4.219707 3.452281 4.600817 3.717785 16 H 4.877183 4.663004 2.701647 4.043768 2.436711 17 C 3.674865 2.441420 3.780051 4.218385 4.658085 18 H 4.045059 2.702934 4.663798 4.878731 5.613842 19 H 4.600585 3.452262 4.219571 4.919211 4.923633 6 7 8 9 10 6 H 0.000000 7 O 5.005957 0.000000 8 S 4.078668 1.406126 0.000000 9 O 4.086157 2.628112 1.406316 0.000000 10 H 4.306715 4.300663 4.604357 5.721243 0.000000 11 H 2.494645 4.823067 4.373302 5.097713 2.458440 12 C 3.497905 3.802821 3.824683 4.270713 3.470847 13 C 2.186903 4.140041 3.629873 3.735010 3.962838 14 C 4.657177 4.317723 4.520875 4.810188 4.572681 15 H 4.922784 4.884440 4.910564 4.896649 5.560321 16 H 5.612359 4.588277 5.083891 5.530124 4.763829 17 C 2.636185 4.873503 4.169337 3.803113 5.304867 18 H 2.437155 5.480960 4.546490 3.957643 5.937487 19 H 3.716741 5.217728 4.660255 4.194828 6.002434 11 12 13 14 15 11 H 0.000000 12 C 3.962390 0.000000 13 C 3.470978 1.487016 0.000000 14 C 5.304469 1.343482 2.485680 0.000000 15 H 6.002316 2.141097 2.770787 1.080295 0.000000 16 H 5.935685 2.136951 3.486046 1.080180 1.800822 17 C 4.573061 2.485686 1.343471 2.941369 2.699314 18 H 4.766092 3.486656 2.137890 4.021588 3.722027 19 H 5.560709 2.770622 2.141152 2.698951 2.080246 16 17 18 19 16 H 0.000000 17 C 4.021438 0.000000 18 H 5.101624 1.080271 0.000000 19 H 3.721845 1.080582 1.800392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838348 0.7195266 0.6696025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4909285119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000444 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131408756039E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161711 -0.000031487 0.000110380 2 6 -0.000179600 -0.000009533 0.000127240 3 6 0.000036706 -0.000004886 0.000023535 4 6 -0.000032961 0.000018905 0.000063659 5 1 0.000018612 0.000011669 0.000012485 6 1 -0.000032040 -0.000010547 -0.000000549 7 8 0.000242636 0.000096465 -0.000197106 8 16 0.000150768 -0.000005337 -0.000290053 9 8 0.000142100 -0.000009908 -0.000076930 10 1 0.000001121 0.000005494 0.000006174 11 1 -0.000027342 0.000000343 0.000001928 12 6 -0.000023214 -0.000012186 0.000042496 13 6 -0.000067525 -0.000006350 0.000082565 14 6 -0.000037325 -0.000012299 0.000044488 15 1 -0.000006071 -0.000007987 0.000006137 16 1 0.000001030 0.000001543 0.000004269 17 6 -0.000030996 -0.000011574 0.000028605 18 1 -0.000008303 -0.000001405 0.000000664 19 1 0.000014115 -0.000010919 0.000010013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290053 RMS 0.000079252 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 = 0.044167215 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 14.95093 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167222 -1.284031 1.599791 2 6 0 0.235155 0.102448 1.458004 3 6 0 -0.928399 -1.378867 -0.532390 4 6 0 -0.439883 -2.052068 0.597615 5 1 0 -1.228275 -1.933897 -1.424131 6 1 0 0.779176 0.700363 2.189813 7 8 0 0.727198 -0.820090 -1.190887 8 16 0 1.568448 0.123572 -0.414186 9 8 0 1.834220 1.512063 -0.615785 10 1 0 -0.395316 -3.135048 0.621195 11 1 0 0.686610 -1.778316 2.421494 12 6 0 -1.466581 0.001084 -0.374537 13 6 0 -0.822935 0.804288 0.698507 14 6 0 -2.454247 0.448506 -1.161099 15 1 0 -2.878674 1.440076 -1.077050 16 1 0 -2.907830 -0.141553 -1.944598 17 6 0 -1.163973 2.071483 0.975404 18 1 0 -0.692451 2.655910 1.751572 19 1 0 -1.928711 2.616140 0.442764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395364 0.000000 3 C 2.399078 2.740405 0.000000 4 C 1.401004 2.416171 1.403125 0.000000 5 H 3.393205 3.820344 1.092331 2.173243 0.000000 6 H 2.158804 1.090416 3.827454 3.405448 4.902018 7 O 2.883868 2.847772 1.867311 2.465479 2.262486 8 S 2.828583 2.298523 2.916426 3.128985 3.615913 9 O 3.937740 2.973991 3.999562 4.398513 4.680485 10 H 2.168033 3.402811 2.167742 1.084154 2.513949 11 H 1.090540 2.160879 3.390169 2.161125 4.298816 12 C 2.866845 2.502876 1.489571 2.492914 2.214179 13 C 2.480685 1.479517 2.508465 2.883691 3.488202 14 C 4.182857 3.769926 2.462271 3.661094 2.692218 15 H 4.885050 4.232219 3.470831 4.576819 3.772000 16 H 4.829482 4.638490 2.728264 4.025379 2.510835 17 C 3.663524 2.463242 3.772778 4.203653 4.669580 18 H 4.035494 2.732546 4.642368 4.853912 5.607007 19 H 4.576349 3.468671 4.232213 4.902321 4.967771 6 7 8 9 10 6 H 0.000000 7 O 3.707238 0.000000 8 S 2.781447 1.483733 0.000000 9 O 3.105375 2.644840 1.428000 0.000000 10 H 4.307015 3.146856 3.942967 5.300622 0.000000 11 H 2.491204 3.737531 3.526456 4.622625 2.500473 12 C 3.479699 2.480609 3.037758 3.638207 3.460406 13 C 2.191245 2.934506 2.723999 3.047750 3.963232 14 C 4.663375 3.425174 4.104331 4.451906 4.500847 15 H 4.959782 4.257185 4.685026 4.735961 5.475661 16 H 5.603230 3.773847 4.738092 5.194923 4.675151 17 C 2.670316 4.078056 3.632003 3.440058 5.274871 18 H 2.486344 4.770329 4.026773 3.646482 5.907727 19 H 3.749004 4.640080 4.379198 4.061916 5.954771 11 12 13 14 15 11 H 0.000000 12 C 3.952250 0.000000 13 C 3.452138 1.486889 0.000000 14 C 5.259153 1.339534 2.499178 0.000000 15 H 5.942147 2.135001 2.789783 1.081857 0.000000 16 H 5.887423 2.136033 3.496771 1.080638 1.804173 17 C 4.509633 2.490073 1.341180 2.977164 2.747989 18 H 4.691798 3.488226 2.134122 4.057118 3.776099 19 H 5.483294 2.778500 2.137978 2.747217 2.143687 16 17 18 19 16 H 0.000000 17 C 4.057706 0.000000 18 H 5.137643 1.079965 0.000000 19 H 3.776644 1.079435 1.800805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2979353 1.1073112 0.9394296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8884534706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= 0.018474 0.004390 -0.014411 Rot= 0.999996 -0.000927 -0.002614 -0.000953 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907665594485E-02 A.U. after 19 cycles NFock= 18 Conv=0.49D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.12D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-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 6 -0.000258459 -0.001409370 -0.000553956 2 6 0.002879663 0.001080969 -0.003510299 3 6 0.005345306 0.002587183 -0.003281142 4 6 0.001088985 0.000012287 0.001284769 5 1 0.000160993 0.000030429 -0.000098293 6 1 0.000054780 -0.000024564 -0.000082770 7 8 -0.006091983 -0.002693763 0.001555037 8 16 -0.001610090 -0.000026611 0.004333314 9 8 -0.000643020 -0.000022732 -0.000076963 10 1 -0.000322021 0.000080638 0.000075735 11 1 -0.000283414 0.000107928 0.000125726 12 6 0.000020611 0.000353768 -0.000214904 13 6 0.000007064 0.000195486 0.000051836 14 6 -0.000149631 -0.000214908 0.000118051 15 1 -0.000085437 -0.000064642 0.000066611 16 1 0.000028459 -0.000001996 -0.000019933 17 6 -0.000115089 0.000010122 0.000180099 18 1 0.000011205 0.000006390 -0.000000028 19 1 -0.000037920 -0.000006613 0.000047111 ------------------------------------------------------------------- Cartesian Forces: Max 0.006091983 RMS 0.001579593 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 = 0.000007538 at pt 40 Maximum DWI gradient std dev = 0.046963261 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 0.30509 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166174 -1.288641 1.597398 2 6 0 0.247621 0.105694 1.442736 3 6 0 -0.904651 -1.368395 -0.545617 4 6 0 -0.435717 -2.051404 0.602047 5 1 0 -1.217150 -1.931090 -1.429302 6 1 0 0.782423 0.699253 2.184874 7 8 0 0.707665 -0.828342 -1.185442 8 16 0 1.565599 0.123133 -0.407329 9 8 0 1.832184 1.512250 -0.616067 10 1 0 -0.411687 -3.134624 0.625318 11 1 0 0.674032 -1.774582 2.431017 12 6 0 -1.466364 0.002753 -0.375158 13 6 0 -0.823092 0.805003 0.698776 14 6 0 -2.455094 0.447728 -1.160793 15 1 0 -2.883388 1.437637 -1.073474 16 1 0 -2.906456 -0.141593 -1.946148 17 6 0 -1.164570 2.071726 0.976108 18 1 0 -0.691788 2.656328 1.751294 19 1 0 -1.930589 2.615924 0.445165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405249 0.000000 3 C 2.396986 2.730241 0.000000 4 C 1.390973 2.413873 1.415461 0.000000 5 H 3.389283 3.813482 1.093243 2.179791 0.000000 6 H 2.162548 1.090456 3.817980 3.399312 4.896863 7 O 2.872157 2.826904 1.816755 2.449147 2.231688 8 S 2.823195 2.271588 2.888930 3.122934 3.606654 9 O 3.939545 2.954304 3.974084 4.396227 4.670801 10 H 2.164836 3.406247 2.175698 1.083736 2.513707 11 H 1.090402 2.166555 3.393755 2.157152 4.301526 12 C 2.867727 2.500616 1.491518 2.497343 2.216546 13 C 2.483851 1.479505 2.505758 2.884177 3.488582 14 C 4.182540 3.768291 2.465891 3.664853 2.695065 15 H 4.885282 4.231856 3.473881 4.579505 3.775087 16 H 4.828405 4.636150 2.733817 4.030536 2.514594 17 C 3.667281 2.465219 3.770629 4.203731 4.670257 18 H 4.040119 2.735586 4.638912 4.852740 5.606835 19 H 4.579267 3.470015 4.231903 4.903387 4.969704 6 7 8 9 10 6 H 0.000000 7 O 3.701103 0.000000 8 S 2.768536 1.498938 0.000000 9 O 3.099714 2.658402 1.429785 0.000000 10 H 4.307752 3.138588 3.948290 5.307488 0.000000 11 H 2.488412 3.738352 3.528799 4.629179 2.507798 12 C 3.477919 2.464484 3.034523 3.635524 3.457807 13 C 2.190285 2.925972 2.719239 3.046227 3.961730 14 C 4.662432 3.410573 4.103540 4.450919 4.494323 15 H 4.959860 4.247689 4.686700 4.738291 5.468159 16 H 5.601803 3.756616 4.736805 5.192207 4.668462 17 C 2.671250 4.072832 3.628324 3.439268 5.272188 18 H 2.488259 4.767160 4.021508 3.644687 5.906048 19 H 3.749754 4.634893 4.377681 4.062360 5.950489 11 12 13 14 15 11 H 0.000000 12 C 3.951560 0.000000 13 C 3.449100 1.486855 0.000000 14 C 5.256537 1.338959 2.499814 0.000000 15 H 5.937595 2.134126 2.790325 1.082118 0.000000 16 H 5.886095 2.136050 3.497438 1.080652 1.804456 17 C 4.504587 2.489508 1.340936 2.978115 2.749035 18 H 4.686197 3.487582 2.133645 4.058006 3.777252 19 H 5.477609 2.777966 2.137827 2.748687 2.145333 16 17 18 19 16 H 0.000000 17 C 4.058637 0.000000 18 H 5.138501 1.079905 0.000000 19 H 3.778174 1.079276 1.800621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2996513 1.1123890 0.9419497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1652490421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000203 0.000030 0.000092 Rot= 1.000000 0.000021 0.000044 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754301610442E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403123 -0.002490385 -0.000964345 2 6 0.006407179 0.001874145 -0.007847552 3 6 0.012132650 0.005482039 -0.006920234 4 6 0.002064352 0.000088859 0.002279513 5 1 0.000437527 0.000118297 -0.000186507 6 1 0.000145463 -0.000058094 -0.000226940 7 8 -0.013486503 -0.005897562 0.003343119 8 16 -0.003611393 -0.000314293 0.009646004 9 8 -0.001402562 0.000119715 -0.000192353 10 1 -0.000726180 0.000102987 0.000169364 11 1 -0.000600075 0.000214446 0.000353115 12 6 0.000027951 0.000801311 -0.000346418 13 6 -0.000121949 0.000391428 0.000137683 14 6 -0.000397923 -0.000407812 0.000200281 15 1 -0.000196989 -0.000119828 0.000147096 16 1 0.000065006 0.000000686 -0.000057990 17 6 -0.000277032 0.000080465 0.000377173 18 1 0.000031374 0.000022772 -0.000009010 19 1 -0.000087772 -0.000009177 0.000098001 ------------------------------------------------------------------- Cartesian Forces: Max 0.013486503 RMS 0.003472083 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 = 0.000004285 at pt 70 Maximum DWI gradient std dev = 0.011383366 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.61016 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165291 -1.293317 1.595377 2 6 0 0.260031 0.109096 1.427467 3 6 0 -0.881037 -1.357844 -0.558856 4 6 0 -0.431722 -2.050977 0.606488 5 1 0 -1.207403 -1.928510 -1.433714 6 1 0 0.785696 0.698189 2.179858 7 8 0 0.688078 -0.836995 -1.180852 8 16 0 1.563039 0.122869 -0.400258 9 8 0 1.830177 1.512598 -0.616364 10 1 0 -0.428700 -3.134032 0.629374 11 1 0 0.660956 -1.770474 2.440911 12 6 0 -1.466362 0.004307 -0.375676 13 6 0 -0.823445 0.805685 0.699089 14 6 0 -2.455922 0.446989 -1.160463 15 1 0 -2.887922 1.435264 -1.070153 16 1 0 -2.905060 -0.141610 -1.947643 17 6 0 -1.165135 2.071952 0.976815 18 1 0 -0.691064 2.656816 1.750964 19 1 0 -1.932426 2.615714 0.447449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415603 0.000000 3 C 2.395764 2.720189 0.000000 4 C 1.381439 2.412145 1.428407 0.000000 5 H 3.385728 3.806778 1.094327 2.186117 0.000000 6 H 2.166246 1.090618 3.808652 3.393452 4.891820 7 O 2.861640 2.807426 1.766433 2.433575 2.201860 8 S 2.818127 2.244682 2.862023 3.117405 3.598825 9 O 3.941675 2.934693 3.948852 4.394385 4.662207 10 H 2.161994 3.410159 2.184341 1.083301 2.513164 11 H 1.090087 2.172692 3.398030 2.153539 4.304470 12 C 2.869002 2.498548 1.493860 2.501864 2.218623 13 C 2.487316 1.479761 2.503318 2.884881 3.488853 14 C 4.182592 3.766691 2.469740 3.668697 2.697492 15 H 4.885931 4.231600 3.477135 4.582349 3.777737 16 H 4.827678 4.633791 2.739457 4.035675 2.517772 17 C 3.671198 2.467183 3.768620 4.203996 4.670775 18 H 4.044886 2.738633 4.635607 4.851845 5.606603 19 H 4.582432 3.471375 4.231694 4.904632 4.971359 6 7 8 9 10 6 H 0.000000 7 O 3.696038 0.000000 8 S 2.755404 1.515331 0.000000 9 O 3.094037 2.672756 1.431576 0.000000 10 H 4.308675 3.130574 3.954058 5.314655 0.000000 11 H 2.485560 3.740225 3.531393 4.636008 2.515612 12 C 3.476204 2.449023 3.031821 3.633186 3.454858 13 C 2.189422 2.918438 2.714794 3.044972 3.960057 14 C 4.661431 3.396140 4.103050 4.449967 4.487411 15 H 4.959972 4.238301 4.688518 4.740503 5.460278 16 H 5.600287 3.739274 4.735849 5.189525 4.661327 17 C 2.672131 4.068403 3.624664 3.438458 5.269281 18 H 2.490179 4.764902 4.016170 3.642819 5.904297 19 H 3.750511 4.630293 4.376204 4.062727 5.945912 11 12 13 14 15 11 H 0.000000 12 C 3.950758 0.000000 13 C 3.445865 1.486832 0.000000 14 C 5.253757 1.338315 2.500316 0.000000 15 H 5.932863 2.133253 2.790816 1.082344 0.000000 16 H 5.884647 2.135936 3.497953 1.080659 1.804664 17 C 4.499158 2.489001 1.340640 2.979026 2.750172 18 H 4.680265 3.487045 2.133225 4.058875 3.778501 19 H 5.471578 2.777444 2.137608 2.750055 2.146987 16 17 18 19 16 H 0.000000 17 C 4.059513 0.000000 18 H 5.139324 1.079868 0.000000 19 H 3.779592 1.079185 1.800505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011469 1.1171613 0.9442628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4226547855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000227 0.000035 0.000099 Rot= 1.000000 0.000026 0.000044 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.483223985179E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-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=8.78D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=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=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000439345 -0.003515118 -0.001217527 2 6 0.009986316 0.002683762 -0.012261697 3 6 0.018865123 0.008383078 -0.010468569 4 6 0.002956013 0.000103741 0.003175769 5 1 0.000613874 0.000180640 -0.000244220 6 1 0.000238010 -0.000080040 -0.000359858 7 8 -0.020881331 -0.009393719 0.004428496 8 16 -0.005244279 -0.000411034 0.015470993 9 8 -0.002182399 0.000393499 -0.000341329 10 1 -0.001179144 0.000127943 0.000264375 11 1 -0.000947389 0.000338523 0.000618350 12 6 -0.000054043 0.001203234 -0.000427761 13 6 -0.000358861 0.000575956 0.000216978 14 6 -0.000660563 -0.000588782 0.000298186 15 1 -0.000303763 -0.000178278 0.000218089 16 1 0.000103176 0.000003495 -0.000094542 17 6 -0.000429096 0.000145174 0.000594604 18 1 0.000055121 0.000041744 -0.000020733 19 1 -0.000137417 -0.000013818 0.000150395 ------------------------------------------------------------------- Cartesian Forces: Max 0.020881331 RMS 0.005378951 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 = 0.000004342 at pt 26 Maximum DWI gradient std dev = 0.006968803 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 0.91527 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164675 -1.297717 1.593753 2 6 0 0.272580 0.112453 1.412040 3 6 0 -0.857490 -1.347356 -0.571905 4 6 0 -0.428006 -2.050694 0.610570 5 1 0 -1.198814 -1.926002 -1.437417 6 1 0 0.789379 0.697219 2.174413 7 8 0 0.668528 -0.845893 -1.177043 8 16 0 1.560641 0.122680 -0.392851 9 8 0 1.828100 1.513040 -0.616712 10 1 0 -0.446601 -3.133159 0.633387 11 1 0 0.647159 -1.765850 2.451274 12 6 0 -1.466460 0.005794 -0.376153 13 6 0 -0.823945 0.806374 0.699349 14 6 0 -2.456772 0.446248 -1.160089 15 1 0 -2.892533 1.432786 -1.066914 16 1 0 -2.903541 -0.141617 -1.949151 17 6 0 -1.165679 2.072154 0.977581 18 1 0 -0.690211 2.657416 1.750556 19 1 0 -1.934415 2.615426 0.449823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425918 0.000000 3 C 2.395279 2.710007 0.000000 4 C 1.372915 2.410888 1.441315 0.000000 5 H 3.382578 3.799961 1.095648 2.191790 0.000000 6 H 2.169606 1.090983 3.799306 3.388017 4.886667 7 O 2.852249 2.789006 1.716505 2.418572 2.172877 8 S 2.812977 2.217394 2.835564 3.112093 3.592047 9 O 3.943791 2.914982 3.923807 4.392771 4.654328 10 H 2.159817 3.414311 2.193320 1.082865 2.512226 11 H 1.089624 2.179068 3.402751 2.150653 4.307572 12 C 2.870587 2.496652 1.496721 2.506222 2.220304 13 C 2.490889 1.480481 2.501152 2.885739 3.488864 14 C 4.182947 3.765187 2.474000 3.672308 2.699433 15 H 4.886851 4.231599 3.480750 4.585028 3.779870 16 H 4.827286 4.631405 2.745348 4.040424 2.520317 17 C 3.674988 2.469367 3.766820 4.204371 4.671034 18 H 4.049505 2.741969 4.632494 4.851249 5.606208 19 H 4.585569 3.472976 4.231706 4.905893 4.972661 6 7 8 9 10 6 H 0.000000 7 O 3.691620 0.000000 8 S 2.741493 1.532631 0.000000 9 O 3.087861 2.687591 1.433439 0.000000 10 H 4.309780 3.122940 3.960135 5.322046 0.000000 11 H 2.482657 3.743189 3.534125 4.643089 2.523997 12 C 3.474517 2.434125 3.029402 3.630948 3.451421 13 C 2.188731 2.911754 2.710458 3.043803 3.958113 14 C 4.660406 3.381925 4.102798 4.448981 4.479899 15 H 4.960215 4.229144 4.690575 4.742731 5.451739 16 H 5.598668 3.721805 4.735065 5.186686 4.653534 17 C 2.673033 4.064692 3.620960 3.437600 5.266006 18 H 2.492230 4.763422 4.010662 3.640804 5.902387 19 H 3.751371 4.626309 4.374848 4.063161 5.940835 11 12 13 14 15 11 H 0.000000 12 C 3.949740 0.000000 13 C 3.442343 1.486761 0.000000 14 C 5.250686 1.337638 2.500665 0.000000 15 H 5.927759 2.132403 2.791260 1.082509 0.000000 16 H 5.882970 2.135710 3.498280 1.080651 1.804774 17 C 4.493153 2.488555 1.340296 2.979953 2.751503 18 H 4.673846 3.486625 2.132903 4.059785 3.779957 19 H 5.464971 2.776941 2.137306 2.751365 2.148748 16 17 18 19 16 H 0.000000 17 C 4.060382 0.000000 18 H 5.140160 1.079858 0.000000 19 H 3.780949 1.079179 1.800476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3025438 1.1217121 0.9464363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6692647306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000252 0.000042 0.000106 Rot= 1.000000 0.000031 0.000043 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105851845655E-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=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-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=2.49D-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 6 -0.000292945 -0.004066382 -0.001212501 2 6 0.013077163 0.003275569 -0.016030507 3 6 0.024156902 0.010620859 -0.013144605 4 6 0.003476909 0.000080918 0.003599195 5 1 0.000706788 0.000232508 -0.000264356 6 1 0.000357754 -0.000087839 -0.000516254 7 8 -0.026674936 -0.012284812 0.004637070 8 16 -0.006472889 -0.000464085 0.020986419 9 8 -0.002961502 0.000604453 -0.000535916 10 1 -0.001598360 0.000175421 0.000335839 11 1 -0.001271800 0.000473392 0.000858822 12 6 -0.000100320 0.001497617 -0.000508838 13 6 -0.000574379 0.000743858 0.000191861 14 6 -0.000909030 -0.000774483 0.000422753 15 1 -0.000409217 -0.000239430 0.000282362 16 1 0.000144808 0.000003255 -0.000128299 17 6 -0.000544588 0.000175302 0.000850175 18 1 0.000083926 0.000062594 -0.000035891 19 1 -0.000194282 -0.000028714 0.000212673 ------------------------------------------------------------------- Cartesian Forces: Max 0.026674936 RMS 0.006932968 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 = 0.000008492 at pt 27 Maximum DWI gradient std dev = 0.005788314 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 1.22038 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164367 -1.301608 1.592502 2 6 0 0.285472 0.115651 1.396248 3 6 0 -0.834103 -1.337053 -0.584614 4 6 0 -0.424654 -2.050462 0.614093 5 1 0 -1.191116 -1.923434 -1.440530 6 1 0 0.793934 0.696415 2.168056 7 8 0 0.649174 -0.854879 -1.174035 8 16 0 1.558295 0.122496 -0.384950 9 8 0 1.825846 1.513488 -0.617149 10 1 0 -0.465581 -3.131845 0.637339 11 1 0 0.632462 -1.760527 2.462150 12 6 0 -1.466547 0.007237 -0.376644 13 6 0 -0.824508 0.807098 0.699474 14 6 0 -2.457683 0.445454 -1.159645 15 1 0 -2.897485 1.430034 -1.063559 16 1 0 -2.901810 -0.141648 -1.950736 17 6 0 -1.166211 2.072315 0.978469 18 1 0 -0.689159 2.658147 1.750051 19 1 0 -1.936751 2.614955 0.452535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435899 0.000000 3 C 2.395419 2.699558 0.000000 4 C 1.365654 2.409998 1.453788 0.000000 5 H 3.379835 3.792821 1.097221 2.196606 0.000000 6 H 2.172490 1.091563 3.789815 3.383060 4.881182 7 O 2.843999 2.771383 1.667340 2.404148 2.144644 8 S 2.807387 2.189244 2.809576 3.106753 3.585992 9 O 3.945610 2.894904 3.898971 4.391178 4.646768 10 H 2.158457 3.418516 2.202330 1.082407 2.510817 11 H 1.089040 2.185542 3.407773 2.148691 4.310788 12 C 2.872367 2.494889 1.500118 2.510225 2.221533 13 C 2.494397 1.481772 2.499272 2.886663 3.488528 14 C 4.183502 3.763809 2.478710 3.675452 2.700874 15 H 4.887889 4.231958 3.484781 4.587293 3.781474 16 H 4.827162 4.628961 2.751490 4.044530 2.522210 17 C 3.678428 2.471934 3.765278 4.204755 4.670994 18 H 4.053762 2.745791 4.629610 4.850913 5.605591 19 H 4.588431 3.474967 4.232007 4.907001 4.973595 6 7 8 9 10 6 H 0.000000 7 O 3.687417 0.000000 8 S 2.726072 1.550618 0.000000 9 O 3.080555 2.702562 1.435395 0.000000 10 H 4.311038 3.115820 3.966344 5.329493 0.000000 11 H 2.479744 3.747308 3.536795 4.650315 2.533011 12 C 3.472786 2.419784 3.027048 3.628565 3.447308 13 C 2.188228 2.905847 2.705994 3.042509 3.955750 14 C 4.659356 3.368031 4.102747 4.447878 4.471543 15 H 4.960656 4.220405 4.692987 4.745113 5.442237 16 H 5.596904 3.704248 4.734342 5.183499 4.644850 17 C 2.674021 4.061695 3.617131 3.436669 5.262179 18 H 2.494531 4.762642 4.004847 3.638561 5.900179 19 H 3.752393 4.623039 4.373680 4.063815 5.934999 11 12 13 14 15 11 H 0.000000 12 C 3.948365 0.000000 13 C 3.438384 1.486614 0.000000 14 C 5.247166 1.336965 2.500874 0.000000 15 H 5.922063 2.131615 2.791696 1.082615 0.000000 16 H 5.880937 2.135395 3.498417 1.080631 1.804795 17 C 4.486336 2.488188 1.339915 2.980958 2.753128 18 H 4.666738 3.486328 2.132701 4.060790 3.781715 19 H 5.457496 2.776477 2.136917 2.752677 2.150718 16 17 18 19 16 H 0.000000 17 C 4.061303 0.000000 18 H 5.141061 1.079869 0.000000 19 H 3.782316 1.079258 1.800528 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3039611 1.1261078 0.9485264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9121050842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346857911103E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-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=4.66D-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=5.07D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.15D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000370 -0.003950139 -0.001031992 2 6 0.015332634 0.003489823 -0.018729115 3 6 0.026976536 0.011726699 -0.014402149 4 6 0.003521416 0.000121739 0.003433300 5 1 0.000719885 0.000269781 -0.000253471 6 1 0.000509197 -0.000076721 -0.000694374 7 8 -0.029661759 -0.013894146 0.003923508 8 16 -0.007310943 -0.000614382 0.025574340 9 8 -0.003721151 0.000631479 -0.000777048 10 1 -0.001923301 0.000245546 0.000375660 11 1 -0.001530338 0.000608227 0.001032031 12 6 -0.000038539 0.001659143 -0.000606938 13 6 -0.000662794 0.000882636 0.000025506 14 6 -0.001129956 -0.000972421 0.000567783 15 1 -0.000510188 -0.000302556 0.000341363 16 1 0.000187105 -0.000001359 -0.000157390 17 6 -0.000614459 0.000151426 0.001142553 18 1 0.000117218 0.000082242 -0.000053187 19 1 -0.000260192 -0.000057013 0.000289619 ------------------------------------------------------------------- Cartesian Forces: Max 0.029661759 RMS 0.007881751 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 = 0.000010614 at pt 28 Maximum DWI gradient std dev = 0.004917942 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 1.52549 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164371 -1.304845 1.591532 2 6 0 0.298967 0.118644 1.379785 3 6 0 -0.811164 -1.327074 -0.596842 4 6 0 -0.421705 -2.050164 0.616993 5 1 0 -1.184209 -1.920768 -1.443156 6 1 0 0.799818 0.695858 2.160299 7 8 0 0.630299 -0.863774 -1.171961 8 16 0 1.555910 0.122255 -0.376336 9 8 0 1.823275 1.513849 -0.617721 10 1 0 -0.485892 -3.129904 0.641280 11 1 0 0.616629 -1.754265 2.473585 12 6 0 -1.466533 0.008660 -0.377195 13 6 0 -0.825033 0.807879 0.699391 14 6 0 -2.458700 0.444542 -1.159101 15 1 0 -2.903049 1.426828 -1.059884 16 1 0 -2.899789 -0.141745 -1.952459 17 6 0 -1.166743 2.072411 0.979556 18 1 0 -0.687820 2.659015 1.749422 19 1 0 -1.939650 2.614179 0.455890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445432 0.000000 3 C 2.396069 2.688782 0.000000 4 C 1.359674 2.409346 1.465582 0.000000 5 H 3.377478 3.785235 1.099036 2.200538 0.000000 6 H 2.174880 1.092351 3.780126 3.378543 4.875242 7 O 2.836992 2.754329 1.619637 2.390520 2.117361 8 S 2.800982 2.159602 2.784281 3.101140 3.580544 9 O 3.946872 2.874046 3.874475 4.389379 4.639278 10 H 2.157930 3.422638 2.211096 1.081919 2.508891 11 H 1.088363 2.192053 3.413006 2.147704 4.314116 12 C 2.874201 2.493204 1.503974 2.513728 2.222311 13 C 2.497687 1.483697 2.497687 2.887537 3.487840 14 C 4.184118 3.762563 2.483775 3.677964 2.701797 15 H 4.888876 4.232757 3.489178 4.588949 3.782552 16 H 4.827189 4.626412 2.757727 4.047844 2.523396 17 C 3.681336 2.475014 3.764036 4.205016 4.670686 18 H 4.057504 2.750248 4.626994 4.850729 5.604762 19 H 4.590789 3.477454 4.232636 4.907770 4.974214 6 7 8 9 10 6 H 0.000000 7 O 3.683089 0.000000 8 S 2.708360 1.569085 0.000000 9 O 3.071477 2.717254 1.437458 0.000000 10 H 4.312415 3.109513 3.972535 5.336832 0.000000 11 H 2.476855 3.752755 3.539157 4.657547 2.542690 12 C 3.470946 2.406137 3.024577 3.625781 3.442315 13 C 2.187908 2.900753 2.701140 3.040841 3.952787 14 C 4.658275 3.354664 4.102888 4.446552 4.462064 15 H 4.961363 4.212358 4.695899 4.747759 5.431428 16 H 5.594949 3.686736 4.733615 5.179754 4.635027 17 C 2.675148 4.059503 3.613086 3.435622 5.257572 18 H 2.497172 4.762557 3.998540 3.635982 5.897485 19 H 3.753619 4.620681 4.372783 4.064846 5.928092 11 12 13 14 15 11 H 0.000000 12 C 3.946444 0.000000 13 C 3.433765 1.486376 0.000000 14 C 5.242978 1.336326 2.500975 0.000000 15 H 5.915479 2.130925 2.792185 1.082670 0.000000 16 H 5.878374 2.135017 3.498386 1.080606 1.804750 17 C 4.478392 2.487914 1.339515 2.982107 2.755149 18 H 4.658652 3.486155 2.132626 4.061947 3.783877 19 H 5.448758 2.776077 2.136442 2.754076 2.153024 16 17 18 19 16 H 0.000000 17 C 4.062344 0.000000 18 H 5.142080 1.079892 0.000000 19 H 3.783798 1.079409 1.800643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3055221 1.1303985 0.9505770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1562507184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.833138734504E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-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=1.50D-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=2.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344096 -0.003229949 -0.000830350 2 6 0.016600191 0.003337993 -0.020211008 3 6 0.026760054 0.011517616 -0.014090701 4 6 0.003137119 0.000290214 0.002832910 5 1 0.000655222 0.000282694 -0.000219225 6 1 0.000677110 -0.000047153 -0.000876022 7 8 -0.029257409 -0.013912010 0.002319531 8 16 -0.007719551 -0.000906572 0.028902100 9 8 -0.004451314 0.000426453 -0.001053092 10 1 -0.002117275 0.000332276 0.000388522 11 1 -0.001695806 0.000733544 0.001112180 12 6 0.000132387 0.001689909 -0.000713640 13 6 -0.000552700 0.000980188 -0.000267114 14 6 -0.001317576 -0.001181202 0.000719555 15 1 -0.000598643 -0.000363700 0.000393010 16 1 0.000223681 -0.000011030 -0.000178528 17 6 -0.000640453 0.000062111 0.001460100 18 1 0.000153198 0.000096326 -0.000069893 19 1 -0.000332329 -0.000097708 0.000381664 ------------------------------------------------------------------- Cartesian Forces: Max 0.029257409 RMS 0.008128987 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 = 0.000011151 at pt 19 Maximum DWI gradient std dev = 0.004633651 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.83055 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164676 -1.307297 1.590697 2 6 0 0.313396 0.121437 1.362233 3 6 0 -0.789235 -1.317621 -0.608421 4 6 0 -0.419202 -2.049659 0.619289 5 1 0 -1.178192 -1.918062 -1.445356 6 1 0 0.807535 0.695654 2.150599 7 8 0 0.612376 -0.872349 -1.171124 8 16 0 1.553425 0.121891 -0.366694 9 8 0 1.820191 1.514014 -0.618490 10 1 0 -0.507870 -3.127111 0.645357 11 1 0 0.599348 -1.746712 2.485624 12 6 0 -1.466343 0.010084 -0.377850 13 6 0 -0.825380 0.808746 0.699007 14 6 0 -2.459885 0.443433 -1.158416 15 1 0 -2.909524 1.422963 -1.055671 16 1 0 -2.897411 -0.141969 -1.954368 17 6 0 -1.167289 2.072396 0.980944 18 1 0 -0.686070 2.660012 1.748642 19 1 0 -1.943386 2.612934 0.460303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454508 0.000000 3 C 2.397118 2.677716 0.000000 4 C 1.354861 2.408801 1.476509 0.000000 5 H 3.375492 3.777162 1.101035 2.203666 0.000000 6 H 2.176825 1.093352 3.770297 3.374394 4.868831 7 O 2.831478 2.737681 1.574615 2.378190 2.091614 8 S 2.793310 2.127642 2.760196 3.095003 3.575843 9 O 3.947282 2.851835 3.850631 4.387111 4.631755 10 H 2.158173 3.426581 2.219320 1.081409 2.506435 11 H 1.087621 2.198581 3.418391 2.147655 4.317593 12 C 2.875916 2.491537 1.508124 2.516611 2.222690 13 C 2.500592 1.486295 2.496420 2.888220 3.486869 14 C 4.184614 3.761441 2.488950 3.679691 2.702171 15 H 4.889610 4.234080 3.493773 4.589803 3.783095 16 H 4.827200 4.623690 2.763718 4.050249 2.523750 17 C 3.683511 2.478719 3.763140 4.204969 4.670204 18 H 4.060573 2.755468 4.624711 4.850531 5.603800 19 H 4.592377 3.480532 4.233615 4.907972 4.974634 6 7 8 9 10 6 H 0.000000 7 O 3.678392 0.000000 8 S 2.687438 1.587827 0.000000 9 O 3.059909 2.731108 1.439643 0.000000 10 H 4.313881 3.104594 3.978592 5.343895 0.000000 11 H 2.474012 3.759851 3.540855 4.664581 2.553040 12 C 3.468945 2.393542 3.021857 3.622294 3.436221 13 C 2.187766 2.896656 2.695590 3.038461 3.949008 14 C 4.657170 3.342189 4.103275 4.444852 4.451151 15 H 4.962426 4.205420 4.699509 4.750749 5.418912 16 H 5.592763 3.669541 4.732893 5.175193 4.623803 17 C 2.676461 4.058341 3.608723 3.434388 5.251887 18 H 2.500225 4.763252 3.991496 3.632901 5.894046 19 H 3.755081 4.619596 4.372289 4.066440 5.919719 11 12 13 14 15 11 H 0.000000 12 C 3.943716 0.000000 13 C 3.428151 1.486040 0.000000 14 C 5.237811 1.335740 2.501016 0.000000 15 H 5.907604 2.130361 2.792814 1.082687 0.000000 16 H 5.875037 2.134593 3.498225 1.080586 1.804665 17 C 4.468854 2.487747 1.339104 2.983486 2.757706 18 H 4.649157 3.486103 2.132680 4.063328 3.786583 19 H 5.438193 2.775770 2.135886 2.755677 2.155836 16 17 18 19 16 H 0.000000 17 C 4.063594 0.000000 18 H 5.143289 1.079919 0.000000 19 H 3.785537 1.079618 1.800800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3073616 1.1346082 0.9526184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4040467317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130957595309E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000646626 -0.002087528 -0.000741066 2 6 0.016826228 0.002932672 -0.020455177 3 6 0.023461289 0.010047449 -0.012372345 4 6 0.002423488 0.000592013 0.002051792 5 1 0.000517759 0.000261448 -0.000169742 6 1 0.000834218 -0.000002958 -0.001031405 7 8 -0.025486131 -0.012345929 -0.000037906 8 16 -0.007585043 -0.001327559 0.030790541 9 8 -0.005144326 0.000002644 -0.001347576 10 1 -0.002159614 0.000423940 0.000387337 11 1 -0.001749625 0.000839659 0.001086109 12 6 0.000360264 0.001608643 -0.000808036 13 6 -0.000213888 0.001032452 -0.000652245 14 6 -0.001471816 -0.001387806 0.000864106 15 1 -0.000662929 -0.000415908 0.000430722 16 1 0.000245823 -0.000026183 -0.000186684 17 6 -0.000626964 -0.000099619 0.001788452 18 1 0.000189184 0.000100423 -0.000082724 19 1 -0.000404542 -0.000147853 0.000485846 ------------------------------------------------------------------- Cartesian Forces: Max 0.030790541 RMS 0.007717301 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= -0.0008621411 Current lowest Hessian eigenvalue = 0.0001212316 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010575 at pt 19 Maximum DWI gradient std dev = 0.005031685 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30497 NET REACTION COORDINATE UP TO THIS POINT = 2.13552 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165268 -1.308767 1.589789 2 6 0 0.329115 0.124076 1.343125 3 6 0 -0.769298 -1.309040 -0.619095 4 6 0 -0.417251 -2.048761 0.621047 5 1 0 -1.173410 -1.915496 -1.447149 6 1 0 0.817653 0.695956 2.138363 7 8 0 0.596208 -0.880249 -1.172053 8 16 0 1.550835 0.121312 -0.355602 9 8 0 1.816290 1.513834 -0.619558 10 1 0 -0.531837 -3.123192 0.649868 11 1 0 0.580341 -1.737377 2.498210 12 6 0 -1.465916 0.011535 -0.378653 13 6 0 -0.825342 0.809743 0.698180 14 6 0 -2.461334 0.442017 -1.157527 15 1 0 -2.917239 1.418195 -1.050701 16 1 0 -2.894655 -0.142428 -1.956474 17 6 0 -1.167862 2.072185 0.982798 18 1 0 -0.683721 2.661102 1.747694 19 1 0 -1.948351 2.610973 0.466394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463123 0.000000 3 C 2.398454 2.666579 0.000000 4 C 1.351066 2.408253 1.486296 0.000000 5 H 3.373896 3.768697 1.103073 2.206122 0.000000 6 H 2.178407 1.094586 3.760585 3.370565 4.862090 7 O 2.827916 2.721420 1.534350 2.368064 2.068566 8 S 2.783787 2.092435 2.738312 3.088111 3.572335 9 O 3.946411 2.827585 3.828039 4.384049 4.624232 10 H 2.159061 3.430247 2.226612 1.080908 2.503523 11 H 1.086840 2.205072 3.423826 2.148462 4.321253 12 C 2.877277 2.489844 1.512286 2.518714 2.222767 13 C 2.502869 1.489585 2.495515 2.888517 3.485759 14 C 4.184737 3.760446 2.493811 3.680431 2.701943 15 H 4.889822 4.236032 3.498249 4.589604 3.783069 16 H 4.826951 4.620723 2.768883 4.051575 2.523067 17 C 3.684631 2.483124 3.762658 4.204340 4.669719 18 H 4.062705 2.761524 4.622882 4.850067 5.602863 19 H 4.592794 3.484274 4.234968 4.907271 4.975049 6 7 8 9 10 6 H 0.000000 7 O 3.673188 0.000000 8 S 2.662261 1.606558 0.000000 9 O 3.045049 2.743261 1.441962 0.000000 10 H 4.315395 3.102044 3.984382 5.350434 0.000000 11 H 2.471218 3.769051 3.541303 4.671019 2.563940 12 C 3.466770 2.382671 3.018836 3.617709 3.428830 13 C 2.187808 2.893898 2.688979 3.034863 3.944167 14 C 4.656085 3.331240 4.104075 4.442552 4.438508 15 H 4.963988 4.200224 4.704121 4.754086 5.404283 16 H 5.590332 3.653194 4.732308 5.169484 4.610953 17 C 2.677986 4.058595 3.603961 3.432851 5.244741 18 H 2.503706 4.764904 3.983420 3.629072 5.889511 19 H 3.756800 4.620381 4.372459 4.068849 5.909384 11 12 13 14 15 11 H 0.000000 12 C 3.939823 0.000000 13 C 3.421092 1.485611 0.000000 14 C 5.231248 1.335221 2.501068 0.000000 15 H 5.897921 2.129948 2.793713 1.082675 0.000000 16 H 5.870577 2.134132 3.497982 1.080584 1.804571 17 C 4.457068 2.487702 1.338689 2.985214 2.761003 18 H 4.637645 3.486171 2.132855 4.065040 3.790044 19 H 5.425008 2.775595 2.135253 2.757651 2.159408 16 17 18 19 16 H 0.000000 17 C 4.065174 0.000000 18 H 5.144791 1.079946 0.000000 19 H 3.787743 1.079874 1.800980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3096371 1.1387116 0.9546662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6539118176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000381 0.000092 0.000126 Rot= 1.000000 0.000057 0.000022 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173954561728E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000839229 -0.000728878 -0.000832232 2 6 0.015970200 0.002421143 -0.019433547 3 6 0.017733927 0.007620143 -0.009686918 4 6 0.001478172 0.000985960 0.001315445 5 1 0.000327225 0.000204424 -0.000113657 6 1 0.000943043 0.000049911 -0.001120520 7 8 -0.019098285 -0.009509323 -0.002790028 8 16 -0.006733887 -0.001853004 0.031055950 9 8 -0.005781750 -0.000579854 -0.001644301 10 1 -0.002039852 0.000504191 0.000386813 11 1 -0.001675330 0.000913504 0.000949857 12 6 0.000567533 0.001435238 -0.000870042 13 6 0.000336846 0.001044618 -0.001093680 14 6 -0.001597371 -0.001565051 0.000989097 15 1 -0.000688643 -0.000449279 0.000443872 16 1 0.000242814 -0.000047134 -0.000174939 17 6 -0.000577723 -0.000333892 0.002110997 18 1 0.000221186 0.000090463 -0.000087556 19 1 -0.000467334 -0.000203180 0.000595390 ------------------------------------------------------------------- Cartesian Forces: Max 0.031055950 RMS 0.006823515 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 = 0.000008959 at pt 33 Maximum DWI gradient std dev = 0.005891306 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30473 NET REACTION COORDINATE UP TO THIS POINT = 2.44025 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166118 -1.308915 1.588520 2 6 0 0.346233 0.126645 1.322290 3 6 0 -0.752786 -1.301868 -0.628499 4 6 0 -0.416107 -2.047225 0.622348 5 1 0 -1.170405 -1.913383 -1.448522 6 1 0 0.830557 0.696994 2.123244 7 8 0 0.582998 -0.886897 -1.175436 8 16 0 1.548297 0.120375 -0.342681 9 8 0 1.811147 1.513097 -0.621078 10 1 0 -0.557701 -3.117866 0.655288 11 1 0 0.559763 -1.725745 2.510914 12 6 0 -1.465217 0.013012 -0.379659 13 6 0 -0.824596 0.810926 0.696680 14 6 0 -2.463187 0.440167 -1.156345 15 1 0 -2.926443 1.412313 -1.044843 16 1 0 -2.891660 -0.143306 -1.958650 17 6 0 -1.168469 2.071631 0.985355 18 1 0 -0.680537 2.662168 1.746620 19 1 0 -1.955035 2.607948 0.475034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471107 0.000000 3 C 2.399918 2.655950 0.000000 4 C 1.348175 2.407653 1.494499 0.000000 5 H 3.372728 3.760226 1.104895 2.208027 0.000000 6 H 2.179698 1.096082 3.751601 3.367135 4.855453 7 O 2.826896 2.705912 1.501885 2.361482 2.050042 8 S 2.771791 2.053564 2.720192 3.080366 3.570769 9 O 3.943628 2.800875 3.807602 4.379802 4.616826 10 H 2.160356 3.433488 2.232491 1.080466 2.500440 11 H 1.086054 2.211283 3.429048 2.149966 4.325022 12 C 2.877928 2.488150 1.516044 2.519766 2.222696 13 C 2.504120 1.493475 2.495026 2.888150 3.484728 14 C 4.184115 3.759623 2.497755 3.679865 2.701084 15 H 4.889132 4.238710 3.502128 4.587996 3.782443 16 H 4.826082 4.617509 2.772427 4.051521 2.521135 17 C 3.684158 2.488134 3.762687 4.202712 4.669485 18 H 4.063413 2.768246 4.621687 4.848947 5.602193 19 H 4.591401 3.488630 4.236726 4.905164 4.975756 6 7 8 9 10 6 H 0.000000 7 O 3.667599 0.000000 8 S 2.632190 1.624770 0.000000 9 O 3.026365 2.752387 1.444393 0.000000 10 H 4.316864 3.103219 3.989658 5.355966 0.000000 11 H 2.468457 3.780659 3.539542 4.676049 2.574893 12 C 3.464524 2.374506 3.015652 3.611523 3.420102 13 C 2.188057 2.892877 2.680998 3.029302 3.938064 14 C 4.655149 3.322756 4.105645 4.439327 4.424081 15 H 4.966236 4.197570 4.710141 4.757572 5.387383 16 H 5.587742 3.638626 4.732240 5.162283 4.596525 17 C 2.679649 4.060731 3.598874 3.430845 5.235729 18 H 2.507420 4.767682 3.974115 3.624203 5.883442 19 H 3.758705 4.623808 4.373787 4.072381 5.896608 11 12 13 14 15 11 H 0.000000 12 C 3.934365 0.000000 13 C 3.412124 1.485115 0.000000 14 C 5.222852 1.334784 2.501229 0.000000 15 H 5.885953 2.129717 2.795055 1.082638 0.000000 16 H 5.864592 2.133633 3.497726 1.080613 1.804495 17 C 4.442316 2.487817 1.338267 2.987448 2.765299 18 H 4.623447 3.486375 2.133126 4.067227 3.794536 19 H 5.408319 2.775629 2.134551 2.760234 2.164071 16 17 18 19 16 H 0.000000 17 C 4.067247 0.000000 18 H 5.146725 1.079970 0.000000 19 H 3.790710 1.080163 1.801171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3125126 1.1425845 0.9567177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8987614887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210173008462E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000879186 0.000616085 -0.001081514 2 6 0.014011081 0.001957896 -0.017095901 3 6 0.011207950 0.004882923 -0.006792598 4 6 0.000422412 0.001405510 0.000762441 5 1 0.000133973 0.000126814 -0.000063843 6 1 0.000956837 0.000103469 -0.001095441 7 8 -0.011824930 -0.006092885 -0.005212559 8 16 -0.005006946 -0.002471048 0.029450374 9 8 -0.006313810 -0.001216460 -0.001930891 10 1 -0.001768195 0.000552430 0.000393620 11 1 -0.001464196 0.000934003 0.000718219 12 6 0.000684453 0.001185466 -0.000897245 13 6 0.001002589 0.001029377 -0.001544293 14 6 -0.001698451 -0.001675588 0.001085259 15 1 -0.000662124 -0.000452135 0.000422000 16 1 0.000203571 -0.000073622 -0.000136271 17 6 -0.000499906 -0.000619584 0.002401104 18 1 0.000242286 0.000063565 -0.000078906 19 1 -0.000505779 -0.000256216 0.000696444 ------------------------------------------------------------------- Cartesian Forces: Max 0.029450374 RMS 0.005731124 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 = 0.000006607 at pt 33 Maximum DWI gradient std dev = 0.006681029 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30434 NET REACTION COORDINATE UP TO THIS POINT = 2.74458 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167126 -1.307334 1.586577 2 6 0 0.364071 0.129300 1.300556 3 6 0 -0.740834 -1.296561 -0.636423 4 6 0 -0.416157 -2.044759 0.623279 5 1 0 -1.169434 -1.912031 -1.449574 6 1 0 0.845686 0.699025 2.105962 7 8 0 0.573801 -0.891626 -1.181652 8 16 0 1.546279 0.118855 -0.327991 9 8 0 1.804289 1.511550 -0.623268 10 1 0 -0.584437 -3.110994 0.662100 11 1 0 0.538808 -1.711724 2.522639 12 6 0 -1.464252 0.014457 -0.380937 13 6 0 -0.822777 0.812358 0.694220 14 6 0 -2.465617 0.437776 -1.154765 15 1 0 -2.937014 1.405332 -1.038223 16 1 0 -2.888945 -0.144888 -1.960474 17 6 0 -1.169100 2.070538 0.988898 18 1 0 -0.676354 2.662923 1.745647 19 1 0 -1.963798 2.603526 0.487126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478010 0.000000 3 C 2.401299 2.646844 0.000000 4 C 1.346089 2.407071 1.500687 0.000000 5 H 3.371982 3.752584 1.106217 2.209471 0.000000 6 H 2.180753 1.097824 3.744340 3.364364 4.849758 7 O 2.828655 2.692142 1.479700 2.359557 2.037616 8 S 2.757109 2.012434 2.707290 3.072018 3.571770 9 O 3.938252 2.772353 3.789896 4.373968 4.609416 10 H 2.161641 3.436103 2.236691 1.080131 2.497779 11 H 1.085307 2.216617 3.433586 2.151845 4.328590 12 C 2.877436 2.486639 1.519005 2.519389 2.222669 13 C 2.503858 1.497605 2.494968 2.886778 3.484008 14 C 4.182308 3.759108 2.500296 3.677594 2.699739 15 H 4.887107 4.242087 3.504979 4.584587 3.781328 16 H 4.824149 4.614282 2.773778 4.049687 2.518041 17 C 3.681405 2.493220 3.763302 4.199556 4.669797 18 H 4.061983 2.774858 4.621248 4.846615 5.602033 19 H 4.587424 3.493199 4.238949 4.901049 4.977155 6 7 8 9 10 6 H 0.000000 7 O 3.662307 0.000000 8 S 2.598376 1.641804 0.000000 9 O 3.004632 2.757018 1.446844 0.000000 10 H 4.318129 3.109104 3.994015 5.359673 0.000000 11 H 2.465666 3.794147 3.534418 4.678426 2.584809 12 C 3.462530 2.369766 3.012806 3.603244 3.410343 13 C 2.188522 2.893594 2.671758 3.020947 3.930716 14 C 4.654602 3.317543 4.108597 4.434814 4.408355 15 H 4.969264 4.197906 4.717984 4.760612 5.368698 16 H 5.585298 3.626953 4.733473 5.153479 4.581095 17 C 2.681090 4.064899 3.593960 3.428205 5.224644 18 H 2.510643 4.771455 3.963881 3.618150 5.875427 19 H 3.760446 4.630369 4.377059 4.077238 5.881240 11 12 13 14 15 11 H 0.000000 12 C 3.927175 0.000000 13 C 3.401179 1.484620 0.000000 14 C 5.212506 1.334444 2.501595 0.000000 15 H 5.871722 2.129692 2.796958 1.082573 0.000000 16 H 5.856856 2.133091 3.497537 1.080680 1.804450 17 C 4.424344 2.488179 1.337831 2.990345 2.770783 18 H 4.606287 3.486763 2.133432 4.070029 3.800270 19 H 5.387739 2.776033 2.133800 2.763712 2.170140 16 17 18 19 16 H 0.000000 17 C 4.069984 0.000000 18 H 5.149242 1.079994 0.000000 19 H 3.794788 1.080461 1.801365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3160719 1.1459805 0.9587668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1286879091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000472 0.000113 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239340101139E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.37D-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=3.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000748351 0.001675401 -0.001348223 2 6 0.011105771 0.001663784 -0.013554308 3 6 0.006030853 0.002686792 -0.004544923 4 6 -0.000538913 0.001780821 0.000408396 5 1 0.000009994 0.000059053 -0.000039855 6 1 0.000838750 0.000147722 -0.000925976 7 8 -0.005915508 -0.003026246 -0.006421805 8 16 -0.002453053 -0.003153956 0.025861488 9 8 -0.006643385 -0.001776890 -0.002207140 10 1 -0.001401292 0.000552081 0.000392693 11 1 -0.001141840 0.000874303 0.000446459 12 6 0.000696128 0.000895758 -0.000919484 13 6 0.001567462 0.001001549 -0.001920345 14 6 -0.001769578 -0.001694277 0.001150080 15 1 -0.000582543 -0.000417945 0.000366555 16 1 0.000124467 -0.000103554 -0.000070315 17 6 -0.000417153 -0.000891832 0.002612670 18 1 0.000241835 0.000020650 -0.000050593 19 1 -0.000500346 -0.000293213 0.000764628 ------------------------------------------------------------------- Cartesian Forces: Max 0.025861488 RMS 0.004659571 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 = 0.000004262 at pt 33 Maximum DWI gradient std dev = 0.006757698 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30413 NET REACTION COORDINATE UP TO THIS POINT = 3.04871 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168062 -1.303806 1.583815 2 6 0 0.381162 0.132331 1.279860 3 6 0 -0.732866 -1.292885 -0.643325 4 6 0 -0.417697 -2.041049 0.623885 5 1 0 -1.169705 -1.911401 -1.450792 6 1 0 0.861060 0.702266 2.088705 7 8 0 0.568470 -0.894110 -1.190227 8 16 0 1.545590 0.116446 -0.312197 9 8 0 1.795278 1.508938 -0.626457 10 1 0 -0.610629 -3.102575 0.670368 11 1 0 0.519350 -1.696041 2.532084 12 6 0 -1.463035 0.015813 -0.382639 13 6 0 -0.819721 0.814107 0.690559 14 6 0 -2.468824 0.434758 -1.152660 15 1 0 -2.948496 1.397514 -1.031116 16 1 0 -2.887489 -0.147545 -1.961188 17 6 0 -1.169781 2.068747 0.993707 18 1 0 -0.671296 2.662879 1.745346 19 1 0 -1.974581 2.597643 0.503246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483338 0.000000 3 C 2.402487 2.640254 0.000000 4 C 1.344659 2.406670 1.504959 0.000000 5 H 3.371592 3.746798 1.106975 2.210568 0.000000 6 H 2.181625 1.099708 3.739681 3.362543 4.845958 7 O 2.832576 2.681417 1.466832 2.361990 2.030770 8 S 2.740358 1.972509 2.699485 3.063581 3.575107 9 O 3.929970 2.743869 3.773858 4.366122 4.601019 10 H 2.162479 3.437986 2.239578 1.079917 2.496153 11 H 1.084650 2.220384 3.437122 2.153675 4.331581 12 C 2.875554 2.485667 1.521116 2.517240 2.222869 13 C 2.501835 1.501404 2.495236 2.884092 3.483715 14 C 4.179003 3.759127 2.501543 3.673261 2.698342 15 H 4.883434 4.245930 3.506800 4.579049 3.780098 16 H 4.820827 4.611594 2.773259 4.045717 2.514453 17 C 3.675890 2.497401 3.764484 4.194380 4.670884 18 H 4.057734 2.779931 4.621429 4.842409 5.602477 19 H 4.580377 3.497201 4.241779 4.894477 4.979716 6 7 8 9 10 6 H 0.000000 7 O 3.658610 0.000000 8 S 2.564391 1.657385 0.000000 9 O 2.982547 2.756363 1.449185 0.000000 10 H 4.319070 3.119199 3.997100 5.360615 0.000000 11 H 2.462768 3.808032 3.525367 4.677207 2.592524 12 C 3.461239 2.367946 3.011132 3.592419 3.399964 13 C 2.189143 2.895243 2.662132 3.009243 3.922311 14 C 4.654690 3.315486 4.113784 4.428693 4.391928 15 H 4.972864 4.200702 4.728086 4.762306 5.348968 16 H 5.583496 3.618755 4.737199 5.143321 4.565235 17 C 2.681530 4.070578 3.590280 3.424893 5.211503 18 H 2.511974 4.775644 3.953782 3.611235 5.865127 19 H 3.761249 4.639752 4.383252 4.083301 5.863512 11 12 13 14 15 11 H 0.000000 12 C 3.918661 0.000000 13 C 3.388978 1.484210 0.000000 14 C 5.200656 1.334189 2.502179 0.000000 15 H 5.855974 2.129840 2.799324 1.082478 0.000000 16 H 5.847554 2.132504 3.497456 1.080774 1.804428 17 C 4.403793 2.488949 1.337371 2.994049 2.777462 18 H 4.586587 3.487425 2.133674 4.073582 3.807300 19 H 5.363916 2.777106 2.133023 2.768461 2.177863 16 17 18 19 16 H 0.000000 17 C 4.073558 0.000000 18 H 5.152513 1.080019 0.000000 19 H 3.800380 1.080734 1.801561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3202544 1.1486243 0.9608542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3407681430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000497 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262121583801E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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=9.10D-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=6.62D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000457193 0.002225392 -0.001414030 2 6 0.007723903 0.001532947 -0.009310738 3 6 0.003156619 0.001469761 -0.003233520 4 6 -0.001169908 0.002047785 0.000155600 5 1 -0.000011783 0.000024754 -0.000052602 6 1 0.000603828 0.000173260 -0.000644804 7 8 -0.002373235 -0.000868626 -0.006121142 8 16 0.000488879 -0.003780095 0.020665577 9 8 -0.006643952 -0.002178907 -0.002489437 10 1 -0.001026738 0.000509523 0.000351352 11 1 -0.000785468 0.000723578 0.000213510 12 6 0.000656633 0.000652453 -0.000975845 13 6 0.001782160 0.000967492 -0.002098312 14 6 -0.001799375 -0.001629099 0.001185906 15 1 -0.000472342 -0.000355311 0.000297713 16 1 0.000019142 -0.000132167 0.000010250 17 6 -0.000377079 -0.001054631 0.002688556 18 1 0.000208943 -0.000031628 0.000001196 19 1 -0.000437422 -0.000296482 0.000770770 ------------------------------------------------------------------- Cartesian Forces: Max 0.020665577 RMS 0.003640605 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 = 0.000002931 at pt 28 Maximum DWI gradient std dev = 0.007041142 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30417 NET REACTION COORDINATE UP TO THIS POINT = 3.35288 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168496 -1.298457 1.580481 2 6 0 0.395879 0.136083 1.262500 3 6 0 -0.726973 -1.289881 -0.650137 4 6 0 -0.420736 -2.035730 0.624038 5 1 0 -1.169485 -1.910925 -1.453087 6 1 0 0.873952 0.706870 2.074283 7 8 0 0.566079 -0.894376 -1.200073 8 16 0 1.547216 0.112763 -0.296240 9 8 0 1.783682 1.504938 -0.631248 10 1 0 -0.635468 -3.092524 0.679305 11 1 0 0.502617 -1.680187 2.538605 12 6 0 -1.461484 0.017197 -0.385070 13 6 0 -0.815658 0.816277 0.685636 14 6 0 -2.473135 0.430983 -1.149823 15 1 0 -2.960656 1.389044 -1.023513 16 1 0 -2.888581 -0.151749 -1.959830 17 6 0 -1.170688 2.066215 1.000103 18 1 0 -0.665997 2.661348 1.746833 19 1 0 -1.986826 2.590735 0.523434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486849 0.000000 3 C 2.403663 2.636731 0.000000 4 C 1.343708 2.406506 1.507844 0.000000 5 H 3.371624 3.743664 1.107358 2.211482 0.000000 6 H 2.182394 1.101519 3.737973 3.361738 4.844670 7 O 2.837752 2.674897 1.459738 2.367250 2.027208 8 S 2.722956 1.937986 2.695289 3.055449 3.579675 9 O 3.919132 2.717727 3.756961 4.355632 4.589633 10 H 2.162673 3.439142 2.241720 1.079804 2.495685 11 H 1.084139 2.222313 3.439812 2.155125 4.333910 12 C 2.872485 2.485643 1.522570 2.513158 2.223416 13 C 2.498281 1.504413 2.495607 2.879879 3.483814 14 C 4.174175 3.759988 2.502027 3.666551 2.697407 15 H 4.878015 4.249952 3.507904 4.571071 3.779235 16 H 4.816063 4.610199 2.771857 4.039309 2.511330 17 C 3.667597 2.499679 3.766106 4.186861 4.672878 18 H 4.050198 2.781928 4.621839 4.835635 5.603452 19 H 4.570402 3.499832 4.245431 4.885380 4.983937 6 7 8 9 10 6 H 0.000000 7 O 3.657893 0.000000 8 S 2.534882 1.671488 0.000000 9 O 2.963852 2.750059 1.451309 0.000000 10 H 4.319688 3.131713 3.998707 5.357843 0.000000 11 H 2.459984 3.820895 3.513147 4.672699 2.597486 12 C 3.460972 2.367742 3.011527 3.578418 3.389035 13 C 2.189771 2.896796 2.653712 2.994162 3.912957 14 C 4.655531 3.316010 4.122267 4.420722 4.374680 15 H 4.976537 4.205120 4.741173 4.761937 5.328276 16 H 5.582827 3.614333 4.744870 5.132230 4.548594 17 C 2.679969 4.077037 3.589357 3.421204 5.196341 18 H 2.509712 4.779690 3.945598 3.604647 5.852144 19 H 3.760071 4.651215 4.393366 4.090107 5.843791 11 12 13 14 15 11 H 0.000000 12 C 3.909819 0.000000 13 C 3.376933 1.483924 0.000000 14 C 5.188125 1.333981 2.502916 0.000000 15 H 5.839788 2.130045 2.801832 1.082364 0.000000 16 H 5.837146 2.131905 3.497509 1.080871 1.804419 17 C 4.382062 2.490330 1.336892 2.998756 2.785241 18 H 4.565248 3.488459 2.133735 4.078099 3.815630 19 H 5.338447 2.779292 2.132287 2.775035 2.187567 16 17 18 19 16 H 0.000000 17 C 4.078202 0.000000 18 H 5.156815 1.080047 0.000000 19 H 3.808016 1.080933 1.801743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248983 1.1502159 0.9630364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5365824585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000523 0.000097 0.000305 Rot= 1.000000 0.000051 -0.000065 0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279248286168E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036195 0.002206565 -0.001147433 2 6 0.004538099 0.001417011 -0.005231247 3 6 0.001935522 0.001049449 -0.002498709 4 6 -0.001355179 0.002134568 -0.000094745 5 1 0.000032683 0.000026628 -0.000086410 6 1 0.000331080 0.000172309 -0.000346997 7 8 -0.000500049 0.000396004 -0.004773211 8 16 0.003032443 -0.004103219 0.014790507 9 8 -0.006191438 -0.002417384 -0.002780619 10 1 -0.000699591 0.000441757 0.000253270 11 1 -0.000487659 0.000508386 0.000068688 12 6 0.000613937 0.000555694 -0.001056826 13 6 0.001557084 0.000923773 -0.001960615 14 6 -0.001782813 -0.001494684 0.001191570 15 1 -0.000365255 -0.000284611 0.000238486 16 1 -0.000083117 -0.000152031 0.000084432 17 6 -0.000427506 -0.001043085 0.002582891 18 1 0.000138789 -0.000081518 0.000073551 19 1 -0.000323223 -0.000255613 0.000693417 ------------------------------------------------------------------- Cartesian Forces: Max 0.014790507 RMS 0.002713666 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 = 0.000001964 at pt 33 Maximum DWI gradient std dev = 0.008022833 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30386 NET REACTION COORDINATE UP TO THIS POINT = 3.65675 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167670 -1.291932 1.577363 2 6 0 0.406761 0.140554 1.250503 3 6 0 -0.721495 -1.286371 -0.657419 4 6 0 -0.424858 -2.028662 0.623357 5 1 0 -1.167022 -1.909528 -1.457363 6 1 0 0.882036 0.712590 2.064981 7 8 0 0.566355 -0.892612 -1.209683 8 16 0 1.551869 0.107616 -0.281370 9 8 0 1.769585 1.499189 -0.638528 10 1 0 -0.657935 -3.081040 0.686881 11 1 0 0.488482 -1.666385 2.542496 12 6 0 -1.459446 0.019058 -0.388558 13 6 0 -0.811313 0.818958 0.679918 14 6 0 -2.478944 0.426391 -1.146008 15 1 0 -2.973725 1.379970 -1.015034 16 1 0 -2.893388 -0.157877 -1.955522 17 6 0 -1.172251 2.063150 1.008238 18 1 0 -0.662101 2.657625 1.751820 19 1 0 -1.999176 2.583997 0.546216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488629 0.000000 3 C 2.405181 2.636142 0.000000 4 C 1.343127 2.406325 1.509761 0.000000 5 H 3.372297 3.743283 1.107578 2.212328 0.000000 6 H 2.183162 1.102944 3.738799 3.361654 4.845725 7 O 2.843595 2.673091 1.455541 2.373425 2.024860 8 S 2.707329 1.912849 2.693101 3.047895 3.583880 9 O 3.907257 2.696594 3.737002 4.342081 4.573129 10 H 2.162289 3.439465 2.243216 1.079750 2.495875 11 H 1.083798 2.222826 3.442080 2.156045 4.335745 12 C 2.868980 2.486768 1.523484 2.507489 2.224252 13 C 2.493927 1.506487 2.495786 2.874280 3.484126 14 C 4.168207 3.761949 2.502179 3.657486 2.697146 15 H 4.871134 4.253997 3.508533 4.560682 3.778972 16 H 4.810139 4.610709 2.770503 4.030396 2.509339 17 C 3.657303 2.499669 3.767876 4.177279 4.675616 18 H 4.039549 2.780185 4.622020 4.826075 5.604702 19 H 4.558652 3.500709 4.249819 4.874531 4.989848 6 7 8 9 10 6 H 0.000000 7 O 3.660567 0.000000 8 S 2.513968 1.683288 0.000000 9 O 2.952193 2.737644 1.453079 0.000000 10 H 4.319989 3.144051 3.998534 5.350520 0.000000 11 H 2.458135 3.831923 3.500299 4.667012 2.599775 12 C 3.461703 2.368387 3.014523 3.560887 3.377809 13 C 2.190239 2.897936 2.648530 2.976919 3.903019 14 C 4.657096 3.319288 4.134812 4.411171 4.356331 15 H 4.979838 4.211257 4.757956 4.759723 5.306600 16 H 5.583546 3.614683 4.757476 5.120904 4.530389 17 C 2.675970 4.083926 3.592775 3.418229 5.179815 18 H 2.503116 4.783700 3.941836 3.601227 5.836642 19 H 3.756354 4.663898 4.407639 4.096826 5.823346 11 12 13 14 15 11 H 0.000000 12 C 3.902079 0.000000 13 C 3.366838 1.483765 0.000000 14 C 5.175943 1.333801 2.503818 0.000000 15 H 5.824360 2.130163 2.804215 1.082255 0.000000 16 H 5.826217 2.131401 3.497826 1.080947 1.804424 17 C 4.361355 2.492355 1.336445 3.004531 2.793864 18 H 4.543795 3.489845 2.133527 4.083716 3.825113 19 H 5.314068 2.782809 2.131726 2.783714 2.199302 16 17 18 19 16 H 0.000000 17 C 4.084011 0.000000 18 H 5.162372 1.080078 0.000000 19 H 3.817877 1.080995 1.801852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3297003 1.1503671 0.9652309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7069968971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000562 0.000071 0.000399 Rot= 1.000000 0.000011 -0.000078 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291772937348E-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=1.28D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-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= 56 RMS=2.97D-07 Max=1.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432715 0.001768408 -0.000665488 2 6 0.002219035 0.001172557 -0.002290967 3 6 0.001456063 0.001041249 -0.001956283 4 6 -0.001171665 0.001972365 -0.000345456 5 1 0.000082752 0.000052298 -0.000113134 6 1 0.000123466 0.000140028 -0.000135511 7 8 0.000629866 0.000912827 -0.003086401 8 16 0.004313004 -0.003855696 0.009571244 9 8 -0.005240254 -0.002496698 -0.003020921 10 1 -0.000440006 0.000348534 0.000123643 11 1 -0.000308630 0.000295584 0.000016370 12 6 0.000558291 0.000629661 -0.001084415 13 6 0.001061120 0.000865630 -0.001504745 14 6 -0.001701797 -0.001294167 0.001173624 15 1 -0.000287629 -0.000225664 0.000200289 16 1 -0.000146042 -0.000154014 0.000132368 17 6 -0.000558812 -0.000879752 0.002299036 18 1 0.000044301 -0.000112360 0.000148729 19 1 -0.000200347 -0.000180792 0.000538019 ------------------------------------------------------------------- Cartesian Forces: Max 0.009571244 RMS 0.001990942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000996 at pt 33 Maximum DWI gradient std dev = 0.008716075 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30337 NET REACTION COORDINATE UP TO THIS POINT = 3.96012 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164762 -1.285395 1.575305 2 6 0 0.413447 0.145101 1.244044 3 6 0 -0.715606 -1.281479 -0.665025 4 6 0 -0.429249 -2.020526 0.621420 5 1 0 -1.161708 -1.905991 -1.463833 6 1 0 0.885266 0.718307 2.060861 7 8 0 0.569717 -0.889632 -1.217381 8 16 0 1.559010 0.101553 -0.268679 9 8 0 1.754432 1.491661 -0.648943 10 1 0 -0.676481 -3.069281 0.690592 11 1 0 0.475084 -1.656281 2.545018 12 6 0 -1.456869 0.022010 -0.393001 13 6 0 -0.807590 0.822139 0.674552 14 6 0 -2.486297 0.421259 -1.141039 15 1 0 -2.988231 1.370301 -1.005115 16 1 0 -2.901716 -0.165619 -1.948227 17 6 0 -1.175006 2.060032 1.017721 18 1 0 -0.661931 2.651747 1.761541 19 1 0 -2.010021 2.578777 0.568236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489260 0.000000 3 C 2.407102 2.637126 0.000000 4 C 1.342819 2.405772 1.511003 0.000000 5 H 3.373577 3.744422 1.107753 2.213119 0.000000 6 H 2.183967 1.103797 3.740640 3.361717 4.847733 7 O 2.849511 2.674642 1.452824 2.378664 2.022759 8 S 2.695892 1.898037 2.691421 3.041163 3.586214 9 O 3.896969 2.682324 3.713711 4.326400 4.551039 10 H 2.161633 3.438969 2.243984 1.079720 2.496044 11 H 1.083604 2.222905 3.444211 2.156553 4.337318 12 C 2.865872 2.488604 1.523992 2.501401 2.225082 13 C 2.489683 1.507857 2.495623 2.868224 3.484363 14 C 4.161647 3.764757 2.502249 3.646919 2.697188 15 H 4.863399 4.258080 3.508906 4.548814 3.778981 16 H 4.803380 4.612748 2.769626 4.019560 2.508219 17 C 3.646609 2.498273 3.769400 4.167033 4.678421 18 H 4.027306 2.776241 4.621836 4.814993 5.605872 19 H 4.547053 3.500385 4.254177 4.863667 4.996208 6 7 8 9 10 6 H 0.000000 7 O 3.664957 0.000000 8 S 2.502214 1.691504 0.000000 9 O 2.948994 2.719785 1.454369 0.000000 10 H 4.320013 3.153448 3.996475 5.339090 0.000000 11 H 2.457910 3.840879 3.490239 4.663437 2.600301 12 C 3.462927 2.370178 3.019489 3.540880 3.367381 13 C 2.190524 2.899405 2.647589 2.960380 3.893661 14 C 4.659167 3.326181 4.150630 4.401329 4.337531 15 H 4.982899 4.220349 4.778019 4.757566 5.284836 16 H 5.585279 3.620660 4.773923 5.110227 4.510686 17 C 2.670784 4.091486 3.600737 3.417955 5.163855 18 H 2.494314 4.788769 3.944346 3.604863 5.820422 19 H 3.751261 4.676894 4.424370 4.102980 5.804641 11 12 13 14 15 11 H 0.000000 12 C 3.896287 0.000000 13 C 3.359533 1.483725 0.000000 14 C 5.164587 1.333672 2.505021 0.000000 15 H 5.810180 2.130174 2.806592 1.082171 0.000000 16 H 5.814989 2.131083 3.498571 1.080995 1.804437 17 C 4.343549 2.494617 1.336091 3.010864 2.802745 18 H 4.523908 3.491346 2.133126 4.090031 3.835122 19 H 5.293310 2.786936 2.131413 2.793447 2.211955 16 17 18 19 16 H 0.000000 17 C 4.090464 0.000000 18 H 5.168807 1.080112 0.000000 19 H 3.828762 1.080917 1.801845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342907 1.1489683 0.9671780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8373047670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000609 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301060829595E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-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=5.74D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000795574 0.001224376 -0.000272400 2 6 0.000959903 0.000834509 -0.000813769 3 6 0.001217191 0.001098452 -0.001505765 4 6 -0.000861081 0.001596146 -0.000531676 5 1 0.000103684 0.000080710 -0.000119622 6 1 0.000024903 0.000090249 -0.000036088 7 8 0.001329407 0.000828464 -0.001661864 8 16 0.004164676 -0.003036369 0.005980131 9 8 -0.003966128 -0.002391722 -0.003104141 10 1 -0.000262289 0.000240597 0.000015050 11 1 -0.000238741 0.000153826 0.000011645 12 6 0.000477861 0.000751154 -0.000989235 13 6 0.000602178 0.000788585 -0.000938061 14 6 -0.001516250 -0.001050630 0.001155081 15 1 -0.000238495 -0.000187521 0.000182445 16 1 -0.000152754 -0.000134584 0.000147800 17 6 -0.000684156 -0.000664940 0.001925757 18 1 -0.000040237 -0.000115795 0.000192543 19 1 -0.000124099 -0.000105506 0.000362168 ------------------------------------------------------------------- Cartesian Forces: Max 0.005980131 RMS 0.001482533 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 = 0.000000397 at pt 27 Maximum DWI gradient std dev = 0.008810946 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30358 NET REACTION COORDINATE UP TO THIS POINT = 4.26371 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159524 -1.279674 1.574230 2 6 0 0.417033 0.149101 1.241171 3 6 0 -0.709140 -1.275161 -0.672695 4 6 0 -0.433433 -2.012464 0.618095 5 1 0 -1.154387 -1.899841 -1.472082 6 1 0 0.885684 0.722769 2.060030 7 8 0 0.576201 -0.886917 -1.222373 8 16 0 1.567095 0.095683 -0.258125 9 8 0 1.740283 1.482806 -0.662483 10 1 0 -0.690944 -3.058571 0.689635 11 1 0 0.460119 -1.649404 2.547315 12 6 0 -1.453778 0.026233 -0.397808 13 6 0 -0.804829 0.825758 0.670467 14 6 0 -2.494675 0.416037 -1.134753 15 1 0 -3.004439 1.359981 -0.993020 16 1 0 -2.911876 -0.173950 -1.938790 17 6 0 -1.179230 2.057226 1.027935 18 1 0 -0.666535 2.644714 1.775399 19 1 0 -2.019280 2.575168 0.587251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489509 0.000000 3 C 2.408997 2.638119 0.000000 4 C 1.342674 2.404970 1.511875 0.000000 5 H 3.375053 3.745566 1.107921 2.213887 0.000000 6 H 2.184740 1.104200 3.742055 3.361658 4.849308 7 O 2.854622 2.677259 1.450856 2.381919 2.020719 8 S 2.688938 1.890340 2.689299 3.035483 3.586400 9 O 3.890113 2.674633 3.688653 4.310665 4.525136 10 H 2.161083 3.438163 2.244287 1.079708 2.496087 11 H 1.083491 2.223171 3.446112 2.156882 4.338766 12 C 2.863052 2.490238 1.524361 2.495886 2.225637 13 C 2.485881 1.508813 2.495416 2.862897 3.484479 14 C 4.154371 3.767534 2.502356 3.635768 2.696934 15 H 4.854812 4.261961 3.509270 4.536424 3.778707 16 H 4.795564 4.614992 2.769063 4.007552 2.507048 17 C 3.636702 2.496892 3.770667 4.157710 4.680713 18 H 4.015428 2.772653 4.621732 4.804476 5.606881 19 H 4.536642 3.499863 4.257812 4.854094 5.001459 6 7 8 9 10 6 H 0.000000 7 O 3.668929 0.000000 8 S 2.496277 1.696215 0.000000 9 O 2.952977 2.698916 1.455201 0.000000 10 H 4.319985 3.158720 3.993282 5.325710 0.000000 11 H 2.458813 3.847780 3.484425 4.663943 2.600321 12 C 3.463988 2.373724 3.024897 3.520466 3.358640 13 C 2.190737 2.902300 2.649776 2.947213 3.886045 14 C 4.661282 3.337012 4.167622 4.392710 4.319113 15 H 4.986001 4.233454 4.799733 4.757807 5.263761 16 H 5.587140 3.631564 4.791505 5.100626 4.490234 17 C 2.666433 4.100415 3.611634 3.422138 5.150169 18 H 2.486819 4.796191 3.952453 3.617468 5.805767 19 H 3.746902 4.690127 4.441238 4.109672 5.789125 11 12 13 14 15 11 H 0.000000 12 C 3.891595 0.000000 13 C 3.353965 1.483774 0.000000 14 C 5.153104 1.333605 2.506445 0.000000 15 H 5.795992 2.130190 2.809068 1.082117 0.000000 16 H 5.802797 2.130904 3.499612 1.081026 1.804437 17 C 4.328405 2.496608 1.335842 3.016805 2.811013 18 H 4.506069 3.492710 2.132745 4.096106 3.844539 19 H 5.276010 2.790556 2.131256 2.802346 2.223617 16 17 18 19 16 H 0.000000 17 C 4.096543 0.000000 18 H 5.175097 1.080140 0.000000 19 H 3.838653 1.080810 1.801792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3385116 1.1464205 0.9686455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9247622304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000661 0.000003 0.000486 Rot= 1.000000 -0.000090 -0.000065 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308158383231E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.81D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000954488 0.000793104 -0.000117643 2 6 0.000384843 0.000546599 -0.000255177 3 6 0.001018157 0.001030538 -0.001164169 4 6 -0.000628676 0.001164345 -0.000610589 5 1 0.000097996 0.000094442 -0.000111583 6 1 -0.000005484 0.000047447 0.000000847 7 8 0.001607642 0.000432678 -0.000729258 8 16 0.003299223 -0.001985372 0.003857215 9 8 -0.002683763 -0.002110763 -0.002965275 10 1 -0.000160040 0.000152978 -0.000043708 11 1 -0.000212733 0.000084427 0.000007358 12 6 0.000392546 0.000772954 -0.000803487 13 6 0.000312954 0.000693548 -0.000489396 14 6 -0.001228109 -0.000806761 0.001132848 15 1 -0.000193858 -0.000164071 0.000174582 16 1 -0.000125843 -0.000102543 0.000139739 17 6 -0.000737323 -0.000481868 0.001558347 18 1 -0.000090075 -0.000102762 0.000187815 19 1 -0.000092970 -0.000058918 0.000231534 ------------------------------------------------------------------- Cartesian Forces: Max 0.003857215 RMS 0.001111045 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 = 0.009960038 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30409 NET REACTION COORDINATE UP TO THIS POINT = 4.56779 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152355 -1.274881 1.573366 2 6 0 0.418727 0.152511 1.240014 3 6 0 -0.702312 -1.268043 -0.680433 4 6 0 -0.437636 -2.005157 0.613568 5 1 0 -1.146235 -1.891569 -1.481668 6 1 0 0.884855 0.725569 2.060962 7 8 0 0.585191 -0.885701 -1.224845 8 16 0 1.574966 0.090894 -0.249055 9 8 0 1.728567 1.473256 -0.678650 10 1 0 -0.702808 -3.049337 0.685103 11 1 0 0.442950 -1.644500 2.549433 12 6 0 -1.450196 0.031310 -0.402443 13 6 0 -0.802898 0.829717 0.667797 14 6 0 -2.503373 0.411033 -1.127037 15 1 0 -3.021764 1.349128 -0.978176 16 1 0 -2.922412 -0.181828 -1.928025 17 6 0 -1.184903 2.054738 1.038521 18 1 0 -0.675191 2.637486 1.791719 19 1 0 -2.028118 2.572285 0.603616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489808 0.000000 3 C 2.410417 2.638715 0.000000 4 C 1.342611 2.404438 1.512557 0.000000 5 H 3.376370 3.746321 1.108075 2.214730 0.000000 6 H 2.185431 1.104368 3.742838 3.361666 4.850255 7 O 2.858110 2.679762 1.449218 2.383090 2.018803 8 S 2.685216 1.886269 2.686781 3.031191 3.585308 9 O 3.886937 2.672325 3.663863 4.296699 4.497930 10 H 2.160789 3.437673 2.244482 1.079697 2.496388 11 H 1.083407 2.223604 3.447518 2.157100 4.340084 12 C 2.859743 2.491029 1.524771 2.490935 2.225890 13 C 2.482317 1.509439 2.495684 2.858823 3.484750 14 C 4.145766 3.769407 2.502514 3.624218 2.696213 15 H 4.844669 4.264884 3.509714 4.523560 3.777993 16 H 4.786303 4.616434 2.768609 3.994789 2.505445 17 C 3.627766 2.496136 3.772078 4.149909 4.682541 18 H 4.004888 2.770584 4.622275 4.795686 5.607966 19 H 4.527203 3.499622 4.260829 4.845896 5.005209 6 7 8 9 10 6 H 0.000000 7 O 3.671855 0.000000 8 S 2.493039 1.698694 0.000000 9 O 2.962493 2.677745 1.455702 0.000000 10 H 4.320137 3.160405 3.990233 5.312744 0.000000 11 H 2.459900 3.852426 3.482037 4.668376 2.600395 12 C 3.464509 2.379087 3.029634 3.501433 3.351378 13 C 2.190951 2.907155 2.653435 2.938602 3.880384 14 C 4.662870 3.351166 4.184040 4.386193 4.301169 15 H 4.988673 4.250345 4.821276 4.761384 5.243143 16 H 5.588441 3.645981 4.808298 5.092332 4.469641 17 C 2.663827 4.111234 3.623729 3.431488 5.138960 18 H 2.482269 4.806357 3.963974 3.638160 5.793558 19 H 3.744279 4.704288 4.457192 4.118830 5.776307 11 12 13 14 15 11 H 0.000000 12 C 3.886633 0.000000 13 C 3.348797 1.483867 0.000000 14 C 5.140279 1.333570 2.507656 0.000000 15 H 5.780145 2.130243 2.811117 1.082086 0.000000 16 H 5.789016 2.130786 3.500551 1.081046 1.804413 17 C 4.314757 2.498203 1.335679 3.021550 2.817625 18 H 4.489963 3.493871 2.132495 4.101034 3.852089 19 H 5.260575 2.793331 2.131156 2.809276 2.232825 16 17 18 19 16 H 0.000000 17 C 4.101409 0.000000 18 H 5.180254 1.080143 0.000000 19 H 3.846310 1.080744 1.801736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423913 1.1432013 0.9695220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9741874300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000715 -0.000019 0.000493 Rot= 1.000000 -0.000126 -0.000054 -0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313632513718E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000920877 0.000505867 -0.000113698 2 6 0.000130505 0.000360541 -0.000074392 3 6 0.000805611 0.000844671 -0.000900291 4 6 -0.000506300 0.000802038 -0.000583952 5 1 0.000081237 0.000090796 -0.000095765 6 1 -0.000012809 0.000020382 0.000013037 7 8 0.001549745 0.000036311 -0.000200012 8 16 0.002368671 -0.001049987 0.002570156 9 8 -0.001617113 -0.001731825 -0.002604164 10 1 -0.000107371 0.000098176 -0.000060551 11 1 -0.000183690 0.000052357 -0.000004877 12 6 0.000303014 0.000679906 -0.000608169 13 6 0.000146929 0.000582130 -0.000216559 14 6 -0.000905079 -0.000588946 0.001062354 15 1 -0.000142048 -0.000144515 0.000162579 16 1 -0.000093917 -0.000069674 0.000120052 17 6 -0.000712901 -0.000362570 0.001226421 18 1 -0.000105300 -0.000086082 0.000153425 19 1 -0.000078307 -0.000039576 0.000154405 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604164 RMS 0.000825745 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 = 0.012727614 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30441 NET REACTION COORDINATE UP TO THIS POINT = 4.87220 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143965 -1.270792 1.572086 2 6 0 0.419313 0.155574 1.239501 3 6 0 -0.695462 -1.260777 -0.688249 4 6 0 -0.442335 -1.998683 0.608255 5 1 0 -1.137956 -1.882035 -1.492212 6 1 0 0.883393 0.726998 2.062829 7 8 0 0.595853 -0.886430 -1.225243 8 16 0 1.582235 0.087534 -0.241006 9 8 0 1.719884 1.463526 -0.696650 10 1 0 -0.713868 -3.041276 0.678646 11 1 0 0.424459 -1.640690 2.550920 12 6 0 -1.446252 0.036696 -0.406725 13 6 0 -0.801625 0.833839 0.666214 14 6 0 -2.511929 0.406397 -1.118041 15 1 0 -3.039213 1.338112 -0.960683 16 1 0 -2.932854 -0.188656 -1.916422 17 6 0 -1.191902 2.052305 1.049364 18 1 0 -0.686710 2.630335 1.809179 19 1 0 -2.037591 2.569244 0.618633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490285 0.000000 3 C 2.411194 2.639128 0.000000 4 C 1.342589 2.404523 1.513110 0.000000 5 H 3.377405 3.746891 1.108205 2.215729 0.000000 6 H 2.186034 1.104429 3.743322 3.361945 4.850899 7 O 2.859543 2.681772 1.447754 2.382573 2.017076 8 S 2.683463 1.883858 2.684376 3.028602 3.583875 9 O 3.886796 2.674118 3.640851 4.285425 4.471348 10 H 2.160724 3.437806 2.244753 1.079669 2.497261 11 H 1.083336 2.224052 3.448300 2.157183 4.341232 12 C 2.855523 2.490888 1.525248 2.486122 2.225951 13 C 2.478753 1.509765 2.496650 2.855807 3.485383 14 C 4.135640 3.770026 2.502747 3.612164 2.695316 15 H 4.832590 4.266217 3.510216 4.509939 3.777122 16 H 4.775722 4.616857 2.768353 3.981567 2.503826 17 C 3.619495 2.495947 3.773893 4.143299 4.684181 18 H 3.995626 2.769885 4.623633 4.788502 5.609304 19 H 4.518200 3.499665 4.263603 4.838481 5.007883 6 7 8 9 10 6 H 0.000000 7 O 3.673859 0.000000 8 S 2.490974 1.700082 0.000000 9 O 2.976056 2.658036 1.455992 0.000000 10 H 4.320543 3.159671 3.988396 5.301682 0.000000 11 H 2.460650 3.854567 3.481674 4.675574 2.600546 12 C 3.464456 2.385860 3.033444 3.484870 3.344897 13 C 2.191171 2.913740 2.657595 2.934606 3.876129 14 C 4.663574 3.367670 4.199172 4.382161 4.283405 15 H 4.990183 4.269928 4.841453 4.768066 5.222420 16 H 5.588971 3.662839 4.823830 5.085816 4.449238 17 C 2.662780 4.123841 3.636099 3.445827 5.129378 18 H 2.480374 4.818747 3.977086 3.665013 5.783253 19 H 3.743223 4.719808 4.472248 4.131731 5.764874 11 12 13 14 15 11 H 0.000000 12 C 3.880831 0.000000 13 C 3.343455 1.483975 0.000000 14 C 5.125838 1.333535 2.508269 0.000000 15 H 5.762087 2.130276 2.812097 1.082073 0.000000 16 H 5.773828 2.130716 3.501092 1.081054 1.804375 17 C 4.301802 2.499514 1.335581 3.024753 2.821865 18 H 4.475101 3.494868 2.132363 4.104381 3.856974 19 H 5.245852 2.795503 2.131080 2.814061 2.239011 16 17 18 19 16 H 0.000000 17 C 4.104718 0.000000 18 H 5.183819 1.080119 0.000000 19 H 3.851494 1.080715 1.801669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3460526 1.1395700 0.9697804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9914018242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000763 -0.000033 0.000501 Rot= 1.000000 -0.000152 -0.000049 -0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317775621749E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=6.81D-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 6 -0.000755893 0.000324986 -0.000136338 2 6 0.000026725 0.000243910 -0.000032613 3 6 0.000588576 0.000620811 -0.000666118 4 6 -0.000432246 0.000538224 -0.000479326 5 1 0.000063208 0.000076109 -0.000074408 6 1 -0.000013077 0.000006623 0.000013197 7 8 0.001282267 -0.000200379 0.000071471 8 16 0.001613741 -0.000394910 0.001675584 9 8 -0.000840498 -0.001332241 -0.002065766 10 1 -0.000079119 0.000066416 -0.000053874 11 1 -0.000142918 0.000035897 -0.000016150 12 6 0.000197396 0.000533984 -0.000448388 13 6 0.000048175 0.000460252 -0.000077322 14 6 -0.000609843 -0.000406438 0.000909723 15 1 -0.000089197 -0.000123142 0.000138040 16 1 -0.000066894 -0.000042749 0.000095554 17 6 -0.000626610 -0.000302352 0.000926649 18 1 -0.000097994 -0.000071526 0.000112021 19 1 -0.000065799 -0.000033475 0.000108064 ------------------------------------------------------------------- Cartesian Forces: Max 0.002065766 RMS 0.000596047 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 = 0.017070827 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30464 NET REACTION COORDINATE UP TO THIS POINT = 5.17685 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135051 -1.267065 1.570200 2 6 0 0.419343 0.158538 1.238990 3 6 0 -0.688880 -1.253698 -0.696020 4 6 0 -0.447874 -1.992758 0.602668 5 1 0 -1.129801 -1.871966 -1.503278 6 1 0 0.881638 0.727652 2.064943 7 8 0 0.607422 -0.888903 -1.223965 8 16 0 1.589000 0.085482 -0.233837 9 8 0 1.714325 1.453901 -0.715602 10 1 0 -0.725468 -3.033795 0.671680 11 1 0 0.405811 -1.637340 2.551558 12 6 0 -1.442199 0.042080 -0.410763 13 6 0 -0.800898 0.837927 0.665279 14 6 0 -2.520222 0.402157 -1.108203 15 1 0 -3.056128 1.327273 -0.941314 16 1 0 -2.943262 -0.194375 -1.904355 17 6 0 -1.200223 2.049498 1.060582 18 1 0 -0.700396 2.622931 1.827339 19 1 0 -2.048422 2.565343 0.633510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490928 0.000000 3 C 2.411389 2.639476 0.000000 4 C 1.342591 2.405213 1.513567 0.000000 5 H 3.378169 3.747377 1.108302 2.216895 0.000000 6 H 2.186563 1.104448 3.743687 3.362512 4.851403 7 O 2.858933 2.683031 1.446444 2.380910 2.015533 8 S 2.682890 1.882193 2.682490 3.027817 3.582592 9 O 3.888785 2.678689 3.620342 4.276962 4.446446 10 H 2.160826 3.438521 2.245148 1.079620 2.498755 11 H 1.083272 2.224455 3.448520 2.157144 4.342217 12 C 2.850578 2.490098 1.525747 2.481188 2.225928 13 C 2.475050 1.509868 2.498115 2.853301 3.486308 14 C 4.124393 3.769577 2.503110 3.599628 2.694622 15 H 4.818912 4.265978 3.510761 4.495495 3.776463 16 H 4.764368 4.616522 2.768479 3.968161 2.502761 17 C 3.611407 2.496108 3.776007 4.137095 4.685747 18 H 3.986999 2.770055 4.625552 4.782068 5.610838 19 H 4.509134 3.499883 4.266272 4.831045 5.009934 6 7 8 9 10 6 H 0.000000 7 O 3.674964 0.000000 8 S 2.489404 1.700963 0.000000 9 O 2.992029 2.640530 1.456151 0.000000 10 H 4.321164 3.157631 3.988310 5.293068 0.000000 11 H 2.460974 3.854268 3.482309 4.684263 2.600735 12 C 3.464008 2.393528 3.036668 3.471284 3.338622 13 C 2.191380 2.921395 2.661991 2.934724 3.872463 14 C 4.663417 3.385615 4.213134 4.380833 4.265547 15 H 4.990303 4.291029 4.860019 4.777469 5.201215 16 H 5.588857 3.681393 4.838424 5.081640 4.429094 17 C 2.662736 4.137745 3.648649 3.464701 5.120206 18 H 2.480195 4.832579 3.991043 3.696492 5.773624 19 H 3.743175 4.736617 4.486963 4.148937 5.753435 11 12 13 14 15 11 H 0.000000 12 C 3.874395 0.000000 13 C 3.337835 1.484084 0.000000 14 C 5.110290 1.333496 2.508229 0.000000 15 H 5.742308 2.130251 2.811879 1.082076 0.000000 16 H 5.757916 2.130708 3.501198 1.081050 1.804328 17 C 4.288955 2.500627 1.335526 3.026510 2.823753 18 H 4.460729 3.495735 2.132305 4.106217 3.859229 19 H 5.231129 2.797296 2.131030 2.817008 2.242400 16 17 18 19 16 H 0.000000 17 C 4.106580 0.000000 18 H 5.185865 1.080078 0.000000 19 H 3.854548 1.080707 1.801588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496888 1.1355498 0.9694456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9819426699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320738425079E-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=3.59D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000525446 0.000211984 -0.000127039 2 6 -0.000001709 0.000163596 -0.000037930 3 6 0.000383362 0.000407736 -0.000440267 4 6 -0.000346699 0.000350981 -0.000332176 5 1 0.000045977 0.000056116 -0.000049084 6 1 -0.000009735 0.000001892 0.000007066 7 8 0.000899711 -0.000261578 0.000172199 8 16 0.001036434 -0.000030360 0.000974335 9 8 -0.000329511 -0.000949969 -0.001418221 10 1 -0.000058022 0.000047008 -0.000037545 11 1 -0.000096817 0.000026707 -0.000020980 12 6 0.000079612 0.000382671 -0.000323937 13 6 -0.000012231 0.000344310 -0.000014648 14 6 -0.000355798 -0.000260404 0.000680587 15 1 -0.000041910 -0.000099600 0.000100835 16 1 -0.000043119 -0.000023585 0.000068722 17 6 -0.000493986 -0.000275672 0.000650758 18 1 -0.000079119 -0.000060048 0.000071899 19 1 -0.000050996 -0.000031783 0.000075425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418221 RMS 0.000398174 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 = 0.024254768 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30480 NET REACTION COORDINATE UP TO THIS POINT = 5.48165 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126193 -1.263186 1.567852 2 6 0 0.419281 0.161736 1.237968 3 6 0 -0.682803 -1.246889 -0.703496 4 6 0 -0.454327 -1.986908 0.597372 5 1 0 -1.121940 -1.861941 -1.514265 6 1 0 0.880015 0.728380 2.066497 7 8 0 0.619156 -0.892628 -1.221461 8 16 0 1.595529 0.084307 -0.227672 9 8 0 1.712081 1.444436 -0.734660 10 1 0 -0.738297 -3.026221 0.665382 11 1 0 0.387913 -1.633660 2.551516 12 6 0 -1.438326 0.047394 -0.414764 13 6 0 -0.800712 0.841864 0.664634 14 6 0 -2.528234 0.398268 -1.098211 15 1 0 -3.072202 1.316820 -0.921379 16 1 0 -2.953596 -0.199288 -1.892336 17 6 0 -1.210291 2.045733 1.072681 18 1 0 -0.716407 2.614564 1.846620 19 1 0 -2.061626 2.559734 0.649636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491686 0.000000 3 C 2.411174 2.639715 0.000000 4 C 1.342612 2.406289 1.513965 0.000000 5 H 3.378726 3.747722 1.108367 2.218183 0.000000 6 H 2.187060 1.104456 3.743922 3.363270 4.851747 7 O 2.856675 2.683361 1.445297 2.378649 2.014130 8 S 2.683019 1.880866 2.681285 3.028621 3.581598 9 O 3.892020 2.684755 3.602731 4.271037 4.423979 10 H 2.161038 3.439610 2.245647 1.079553 2.500718 11 H 1.083210 2.224824 3.448352 2.157042 4.343080 12 C 2.845365 2.489036 1.526221 2.476098 2.225885 13 C 2.471071 1.509857 2.499715 2.850695 3.487313 14 C 4.112700 3.768491 2.503589 3.586803 2.694310 15 H 4.804418 4.264675 3.511312 4.480458 3.776183 16 H 4.752881 4.615782 2.768991 3.954817 2.502462 17 C 3.602822 2.496451 3.778149 4.130326 4.687218 18 H 3.978019 2.770670 4.627639 4.775234 5.612407 19 H 4.499376 3.500204 4.268782 4.822665 5.011655 6 7 8 9 10 6 H 0.000000 7 O 3.675103 0.000000 8 S 2.487972 1.701565 0.000000 9 O 3.008579 2.625515 1.456218 0.000000 10 H 4.321931 3.155166 3.989947 5.286893 0.000000 11 H 2.461024 3.852007 3.483336 4.693298 2.600977 12 C 3.463395 2.401590 3.039843 3.461087 3.332247 13 C 2.191562 2.929479 2.666848 2.938579 3.868589 14 C 4.662673 3.404066 4.226327 4.382569 4.247500 15 H 4.989358 4.312521 4.877298 4.789626 5.179473 16 H 5.588336 3.700723 4.852430 5.080412 4.409197 17 C 2.663169 4.152581 3.662068 3.488308 5.110126 18 H 2.480847 4.847396 4.006238 3.732259 5.763182 19 H 3.743608 4.754619 4.502465 4.171454 5.740587 11 12 13 14 15 11 H 0.000000 12 C 3.867804 0.000000 13 C 3.331872 1.484195 0.000000 14 C 5.094424 1.333459 2.507735 0.000000 15 H 5.721777 2.130177 2.810817 1.082086 0.000000 16 H 5.742032 2.130755 3.501000 1.081036 1.804275 17 C 4.275411 2.501569 1.335499 3.027192 2.823881 18 H 4.445651 3.496482 2.132291 4.106911 3.859499 19 H 5.215548 2.798803 2.131010 2.818622 2.243700 16 17 18 19 16 H 0.000000 17 C 4.107379 0.000000 18 H 5.186769 1.080033 0.000000 19 H 3.856091 1.080710 1.801497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3535207 1.1309491 0.9685606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9485052991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000854 -0.000050 0.000539 Rot= 1.000000 -0.000181 -0.000050 -0.000081 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322598388380E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277182 0.000136290 -0.000079441 2 6 0.000000888 0.000103582 -0.000046691 3 6 0.000199986 0.000216158 -0.000223196 4 6 -0.000218186 0.000206334 -0.000173732 5 1 0.000028587 0.000033689 -0.000022260 6 1 -0.000004420 0.000002451 -0.000000512 7 8 0.000466739 -0.000193433 0.000147134 8 16 0.000562688 0.000105801 0.000405732 9 8 -0.000027039 -0.000594541 -0.000738965 10 1 -0.000034473 0.000033082 -0.000019502 11 1 -0.000051756 0.000021068 -0.000019638 12 6 -0.000032193 0.000241238 -0.000214267 13 6 -0.000053721 0.000254308 0.000019689 14 6 -0.000129378 -0.000141910 0.000402787 15 1 -0.000002014 -0.000074083 0.000055453 16 1 -0.000019593 -0.000010510 0.000040343 17 6 -0.000322940 -0.000257866 0.000386031 18 1 -0.000054445 -0.000050511 0.000032952 19 1 -0.000031548 -0.000031149 0.000048085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738965 RMS 0.000220182 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 = 0.040124733 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 5.78635 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118565 -1.257969 1.565656 2 6 0 0.419644 0.166107 1.235713 3 6 0 -0.677835 -1.240611 -0.709778 4 6 0 -0.460954 -1.980442 0.593606 5 1 0 -1.115356 -1.853217 -1.523321 6 1 0 0.879444 0.731159 2.065867 7 8 0 0.629372 -0.896775 -1.218748 8 16 0 1.601878 0.083095 -0.223313 9 8 0 1.715078 1.434912 -0.752649 10 1 0 -0.751468 -3.017857 0.661794 11 1 0 0.372653 -1.627813 2.551477 12 6 0 -1.435113 0.052607 -0.418800 13 6 0 -0.801622 0.845522 0.664311 14 6 0 -2.535096 0.395222 -1.090094 15 1 0 -3.085977 1.307918 -0.904580 16 1 0 -2.962317 -0.203215 -1.882535 17 6 0 -1.224239 2.039657 1.087447 18 1 0 -0.737065 2.603741 1.869019 19 1 0 -2.080567 2.550134 0.670206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492482 0.000000 3 C 2.410841 2.639744 0.000000 4 C 1.342642 2.407368 1.514331 0.000000 5 H 3.379151 3.747821 1.108406 2.219417 0.000000 6 H 2.187642 1.104471 3.743955 3.364074 4.851855 7 O 2.853821 2.682924 1.444321 2.376504 2.012864 8 S 2.683110 1.879714 2.680659 3.029985 3.580877 9 O 3.895510 2.691022 3.589748 4.267571 4.406482 10 H 2.161279 3.440714 2.246160 1.079481 2.502704 11 H 1.083138 2.225217 3.448077 2.156967 4.343842 12 C 2.840702 2.488055 1.526614 2.471283 2.225843 13 C 2.466544 1.509833 2.501078 2.847301 3.488173 14 C 4.102190 3.767275 2.503999 3.575009 2.694221 15 H 4.791130 4.263093 3.511709 4.466388 3.776104 16 H 4.742822 4.614925 2.769550 3.942922 2.502560 17 C 3.592512 2.496903 3.780044 4.121611 4.688543 18 H 3.966980 2.771482 4.629551 4.766303 5.613871 19 H 4.487723 3.500634 4.271037 4.811978 5.013252 6 7 8 9 10 6 H 0.000000 7 O 3.674425 0.000000 8 S 2.486411 1.702000 0.000000 9 O 3.022844 2.613957 1.456167 0.000000 10 H 4.322779 3.153117 3.992186 5.283148 0.000000 11 H 2.461179 3.849015 3.483914 4.701025 2.601302 12 C 3.462827 2.409013 3.043428 3.456288 3.326079 13 C 2.191671 2.937559 2.673196 2.947700 3.863705 14 C 4.661762 3.420477 4.238311 4.388485 4.230786 15 H 4.988063 4.331650 4.892882 4.805137 5.159049 16 H 5.587671 3.717778 4.864860 5.083122 4.391318 17 C 2.663636 4.168578 3.678745 3.520122 5.097366 18 H 2.481615 4.863648 4.025191 3.775223 5.749779 19 H 3.744089 4.774212 4.521621 4.204184 5.724430 11 12 13 14 15 11 H 0.000000 12 C 3.861913 0.000000 13 C 3.325312 1.484302 0.000000 14 C 5.080228 1.333411 2.507117 0.000000 15 H 5.703067 2.130057 2.809539 1.082081 0.000000 16 H 5.728173 2.130803 3.500697 1.081022 1.804221 17 C 4.259552 2.502322 1.335518 3.027242 2.823062 18 H 4.427558 3.497095 2.132329 4.106924 3.858678 19 H 5.197375 2.800033 2.131065 2.819379 2.243635 16 17 18 19 16 H 0.000000 17 C 4.107577 0.000000 18 H 5.186995 1.079993 0.000000 19 H 3.856800 1.080728 1.801396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576783 1.1251166 0.9671956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8817280406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\internal-diels-alder-irc(ENDO).chk" B after Tr= -0.000900 -0.000047 0.000589 Rot= 1.000000 -0.000182 -0.000044 -0.000107 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323432290079E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-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 6 -0.000048018 0.000064395 -0.000012351 2 6 0.000001003 0.000053196 -0.000030954 3 6 0.000048285 0.000049756 -0.000032224 4 6 -0.000050672 0.000072401 -0.000033978 5 1 0.000009750 0.000010332 0.000000208 6 1 0.000000449 0.000004391 -0.000004241 7 8 0.000063693 -0.000058040 0.000044990 8 16 0.000143149 0.000099284 0.000003168 9 8 0.000086873 -0.000263848 -0.000143963 10 1 -0.000006432 0.000018947 -0.000004732 11 1 -0.000011855 0.000014170 -0.000013200 12 6 -0.000091189 0.000108605 -0.000089425 13 6 -0.000095764 0.000227975 0.000067664 14 6 0.000052597 -0.000030949 0.000108478 15 1 0.000023624 -0.000040087 0.000009880 16 1 0.000001775 -0.000000203 0.000010685 17 6 -0.000101690 -0.000252079 0.000106416 18 1 -0.000025891 -0.000043788 -0.000007871 19 1 0.000000312 -0.000034457 0.000021450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263848 RMS 0.000080053 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 = 0.104922975 at pt 149 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30101 NET REACTION COORDINATE UP TO THIS POINT = 6.08737 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001266 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 -6.08737 2 -0.04180 -5.78635 3 -0.04161 -5.48165 4 -0.04131 -5.17685 5 -0.04090 -4.87220 6 -0.04035 -4.56779 7 -0.03964 -4.26371 8 -0.03871 -3.96012 9 -0.03746 -3.65675 10 -0.03575 -3.35288 11 -0.03347 -3.04871 12 -0.03055 -2.74458 13 -0.02693 -2.44025 14 -0.02263 -2.13552 15 -0.01787 -1.83055 16 -0.01300 -1.52549 17 -0.00848 -1.22038 18 -0.00470 -0.91527 19 -0.00199 -0.61016 20 -0.00046 -0.30509 21 0.00000 0.00000 22 -0.00036 0.30503 23 -0.00126 0.61005 24 -0.00246 0.91510 25 -0.00380 1.22016 26 -0.00518 1.52525 27 -0.00653 1.83036 28 -0.00783 2.13548 29 -0.00906 2.44060 30 -0.01020 2.74574 31 -0.01126 3.05088 32 -0.01224 3.35603 33 -0.01314 3.66117 34 -0.01396 3.96631 35 -0.01471 4.27144 36 -0.01540 4.57657 37 -0.01602 4.88169 38 -0.01659 5.18681 39 -0.01712 5.49192 40 -0.01759 5.79702 41 -0.01803 6.10213 42 -0.01843 6.40725 43 -0.01880 6.71237 44 -0.01913 7.01749 45 -0.01944 7.32262 46 -0.01972 7.62776 47 -0.01998 7.93290 48 -0.02022 8.23804 49 -0.02044 8.54318 50 -0.02064 8.84831 51 -0.02083 9.15345 52 -0.02100 9.45858 53 -0.02116 9.76372 54 -0.02131 10.06885 55 -0.02144 10.37398 56 -0.02157 10.67911 57 -0.02169 10.98424 58 -0.02180 11.28937 59 -0.02191 11.59450 60 -0.02200 11.89963 61 -0.02209 12.20476 62 -0.02218 12.50989 63 -0.02226 12.81502 64 -0.02233 13.12015 65 -0.02240 13.42528 66 -0.02246 13.73041 67 -0.02252 14.03554 68 -0.02258 14.34067 69 -0.02263 14.64580 70 -0.02268 14.95093 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118565 -1.257969 1.565656 2 6 0 0.419644 0.166107 1.235713 3 6 0 -0.677835 -1.240611 -0.709778 4 6 0 -0.460954 -1.980442 0.593606 5 1 0 -1.115356 -1.853217 -1.523321 6 1 0 0.879444 0.731159 2.065867 7 8 0 0.629372 -0.896775 -1.218748 8 16 0 1.601878 0.083095 -0.223313 9 8 0 1.715078 1.434912 -0.752649 10 1 0 -0.751468 -3.017857 0.661794 11 1 0 0.372653 -1.627813 2.551477 12 6 0 -1.435113 0.052607 -0.418800 13 6 0 -0.801622 0.845522 0.664311 14 6 0 -2.535096 0.395222 -1.090094 15 1 0 -3.085977 1.307918 -0.904580 16 1 0 -2.962317 -0.203215 -1.882535 17 6 0 -1.224239 2.039657 1.087447 18 1 0 -0.737065 2.603741 1.869019 19 1 0 -2.080567 2.550134 0.670206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492482 0.000000 3 C 2.410841 2.639744 0.000000 4 C 1.342642 2.407368 1.514331 0.000000 5 H 3.379151 3.747821 1.108406 2.219417 0.000000 6 H 2.187642 1.104471 3.743955 3.364074 4.851855 7 O 2.853821 2.682924 1.444321 2.376504 2.012864 8 S 2.683110 1.879714 2.680659 3.029985 3.580877 9 O 3.895510 2.691022 3.589748 4.267571 4.406482 10 H 2.161279 3.440714 2.246160 1.079481 2.502704 11 H 1.083138 2.225217 3.448077 2.156967 4.343842 12 C 2.840702 2.488055 1.526614 2.471283 2.225843 13 C 2.466544 1.509833 2.501078 2.847301 3.488173 14 C 4.102190 3.767275 2.503999 3.575009 2.694221 15 H 4.791130 4.263093 3.511709 4.466388 3.776104 16 H 4.742822 4.614925 2.769550 3.942922 2.502560 17 C 3.592512 2.496903 3.780044 4.121611 4.688543 18 H 3.966980 2.771482 4.629551 4.766303 5.613871 19 H 4.487723 3.500634 4.271037 4.811978 5.013252 6 7 8 9 10 6 H 0.000000 7 O 3.674425 0.000000 8 S 2.486411 1.702000 0.000000 9 O 3.022844 2.613957 1.456167 0.000000 10 H 4.322779 3.153117 3.992186 5.283148 0.000000 11 H 2.461179 3.849015 3.483914 4.701025 2.601302 12 C 3.462827 2.409013 3.043428 3.456288 3.326079 13 C 2.191671 2.937559 2.673196 2.947700 3.863705 14 C 4.661762 3.420477 4.238311 4.388485 4.230786 15 H 4.988063 4.331650 4.892882 4.805137 5.159049 16 H 5.587671 3.717778 4.864860 5.083122 4.391318 17 C 2.663636 4.168578 3.678745 3.520122 5.097366 18 H 2.481615 4.863648 4.025191 3.775223 5.749779 19 H 3.744089 4.774212 4.521621 4.204184 5.724430 11 12 13 14 15 11 H 0.000000 12 C 3.861913 0.000000 13 C 3.325312 1.484302 0.000000 14 C 5.080228 1.333411 2.507117 0.000000 15 H 5.703067 2.130057 2.809539 1.082081 0.000000 16 H 5.728173 2.130803 3.500697 1.081022 1.804221 17 C 4.259552 2.502322 1.335518 3.027242 2.823062 18 H 4.427558 3.497095 2.132329 4.106924 3.858678 19 H 5.197375 2.800033 2.131065 2.819379 2.243635 16 17 18 19 16 H 0.000000 17 C 4.107577 0.000000 18 H 5.186995 1.079993 0.000000 19 H 3.856800 1.080728 1.801396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576783 1.1251166 0.9671956 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17309 -1.11249 -1.03867 -1.01192 -0.98366 Alpha occ. eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64583 -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 0.13554 Alpha virt. eigenvalues -- 0.13610 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20975 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 C 4.095526 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413744 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843551 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250489 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851040 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821063 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.572438 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.822882 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.652834 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835788 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850358 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.045769 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.914697 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.313012 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839248 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843089 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.357950 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839194 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.837328 Mulliken charges: 1 1 C -0.095526 2 C -0.413744 3 C 0.156449 4 C -0.250489 5 H 0.148960 6 H 0.178937 7 O -0.572438 8 S 1.177118 9 O -0.652834 10 H 0.164212 11 H 0.149642 12 C -0.045769 13 C 0.085303 14 C -0.313012 15 H 0.160752 16 H 0.156911 17 C -0.357950 18 H 0.160806 19 H 0.162672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054116 2 C -0.234808 3 C 0.305409 4 C -0.086277 7 O -0.572438 8 S 1.177118 9 O -0.652834 12 C -0.045769 13 C 0.085303 14 C 0.004652 17 C -0.034472 APT charges: 1 1 C -0.095526 2 C -0.413744 3 C 0.156449 4 C -0.250489 5 H 0.148960 6 H 0.178937 7 O -0.572438 8 S 1.177118 9 O -0.652834 10 H 0.164212 11 H 0.149642 12 C -0.045769 13 C 0.085303 14 C -0.313012 15 H 0.160752 16 H 0.156911 17 C -0.357950 18 H 0.160806 19 H 0.162672 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054116 2 C -0.234808 3 C 0.305409 4 C -0.086277 7 O -0.572438 8 S 1.177118 9 O -0.652834 12 C -0.045769 13 C 0.085303 14 C 0.004652 17 C -0.034472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1075 Y= -1.5584 Z= 3.1229 Tot= 3.6616 N-N= 3.528817280406D+02 E-N=-6.338381766049D+02 KE=-3.453723538859D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.990 8.773 86.521 12.506 11.313 66.955 This type of calculation cannot be archived. IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 12 minutes 35.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 20:52:34 2018.