Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10664. 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 10-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3 -alt-endo-IRC-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(15,17)) pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=15,102=17/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=15,102=17/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=15,102=17/23(-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 -3.11648 0.51743 0.01764 C -3.9176 0.56265 -1.11558 C -4.79782 1.74042 -1.34756 C -4.28931 3.03044 -0.80785 C -3.03257 2.93801 -0.03584 C -2.66606 1.74008 0.56187 H -6.65577 2.42077 -2.15325 H -2.72289 -0.42316 0.38986 H -4.12278 -0.33648 -1.69948 C -5.96889 1.60317 -1.98396 C -4.91353 4.20347 -0.99146 H -2.61498 3.8784 0.32902 H -1.93219 1.72772 1.37037 H -4.55192 5.13817 -0.59091 S -1.84843 2.52621 -1.91622 O -0.43975 2.62331 -1.56932 O -2.54659 1.2993 -2.37164 H -5.83448 4.31129 -1.54381 H -6.32564 0.6624 -2.37877 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 -3.116477 0.517432 0.017641 2 6 0 -3.917602 0.562653 -1.115576 3 6 0 -4.797816 1.740423 -1.347564 4 6 0 -4.289313 3.030444 -0.807849 5 6 0 -3.032567 2.938008 -0.035838 6 6 0 -2.666061 1.740080 0.561869 7 1 0 -6.655772 2.420774 -2.153253 8 1 0 -2.722890 -0.423160 0.389864 9 1 0 -4.122784 -0.336484 -1.699480 10 6 0 -5.968889 1.603172 -1.983961 11 6 0 -4.913525 4.203474 -0.991456 12 1 0 -2.614980 3.878403 0.329018 13 1 0 -1.932191 1.727719 1.370370 14 1 0 -4.551920 5.138173 -0.590912 15 16 0 -1.848435 2.526206 -1.916224 16 8 0 -0.439747 2.623307 -1.569324 17 8 0 -2.546593 1.299295 -2.371639 18 1 0 -5.834484 4.311291 -1.543811 19 1 0 -6.325639 0.662401 -2.378773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388534 0.000000 3 C 2.487246 1.488535 0.000000 4 C 2.893477 2.514529 1.487959 0.000000 5 C 2.422620 2.755255 2.504184 1.477821 0.000000 6 C 1.412065 2.401356 2.861872 2.485179 1.388024 7 H 4.567505 3.467991 2.136355 2.789612 4.228308 8 H 1.085437 2.159980 3.464833 3.976880 3.402142 9 H 2.165717 1.091554 2.212025 3.486967 3.831263 10 C 3.649862 2.458567 1.339870 2.498263 3.768150 11 C 4.223099 3.776618 2.491349 1.341399 2.460206 12 H 3.412416 3.844200 3.485206 2.194286 1.091715 13 H 2.167303 3.388091 3.949574 3.463777 2.157092 14 H 4.876687 4.648980 3.489655 2.135075 2.730800 15 S 3.063158 2.962774 3.104783 2.727753 2.260000 16 O 3.757399 4.067881 4.452126 3.945220 3.028750 17 O 2.577738 2.000000 2.512235 2.911938 2.894393 18 H 4.921286 4.232034 2.778949 2.137700 3.465635 19 H 4.007809 2.721077 2.135361 3.496005 4.638109 6 7 8 9 10 6 C 0.000000 7 H 4.873708 0.000000 8 H 2.170811 5.479322 0.000000 9 H 3.398214 3.771526 2.516461 0.000000 10 C 4.172369 1.081176 4.503063 2.692824 0.000000 11 C 3.678617 2.750130 5.302138 4.662380 2.976647 12 H 2.151570 4.961285 4.303346 4.914626 4.666396 13 H 1.091967 5.933672 2.492564 4.299257 5.249950 14 H 4.053690 3.775097 5.935966 5.602227 4.055197 15 S 2.725335 4.814332 3.844668 3.662600 4.223118 16 O 3.206017 6.246676 4.281603 4.726740 5.637731 17 O 2.968843 4.265063 3.259421 2.368955 3.457563 18 H 4.591723 2.149416 5.986330 4.955397 2.746945 19 H 4.816771 1.803253 4.671573 2.512326 1.080832 11 12 13 14 15 11 C 0.000000 12 H 2.670699 0.000000 13 H 4.538275 2.485167 0.000000 14 H 1.079285 2.486972 4.726606 0.000000 15 S 3.614305 2.730776 3.383237 3.985932 0.000000 16 O 4.779702 3.148111 3.416323 4.918516 1.454018 17 O 3.992684 3.734972 3.816237 4.682873 1.483286 18 H 1.079299 3.749678 5.513183 1.799089 4.383356 19 H 4.056835 5.607476 5.873105 5.135666 4.871661 16 17 18 19 16 O 0.000000 17 O 2.614482 0.000000 18 H 5.652710 4.535156 0.000000 19 H 6.256524 3.832346 3.775287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5575250 0.9365172 0.8529006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0155336182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.780740204414E-02 A.U. after 22 cycles NFock= 21 Conv=0.52D-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=1.38D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=7.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.28D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.18D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.61D-06 Max=7.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.36D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.16D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.16D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16044 -1.10664 -1.05972 -1.02153 -0.99799 Alpha occ. eigenvalues -- -0.90524 -0.85404 -0.77733 -0.75096 -0.72250 Alpha occ. eigenvalues -- -0.63885 -0.61436 -0.60574 -0.58281 -0.54776 Alpha occ. eigenvalues -- -0.54300 -0.53131 -0.51961 -0.51653 -0.49604 Alpha occ. eigenvalues -- -0.46921 -0.45934 -0.44345 -0.43841 -0.42440 Alpha occ. eigenvalues -- -0.40846 -0.37863 -0.35208 -0.31556 Alpha virt. eigenvalues -- -0.03699 -0.01780 0.01480 0.02120 0.04582 Alpha virt. eigenvalues -- 0.07642 0.08961 0.12814 0.13145 0.14505 Alpha virt. eigenvalues -- 0.15957 0.16562 0.18143 0.19059 0.19941 Alpha virt. eigenvalues -- 0.20480 0.20661 0.20848 0.21263 0.21680 Alpha virt. eigenvalues -- 0.21890 0.22324 0.23079 0.25725 0.26881 Alpha virt. eigenvalues -- 0.27483 0.27858 0.31105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.341941 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.888521 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.007591 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.905554 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.338790 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005900 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839636 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826719 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852960 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.323601 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.394642 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827772 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851284 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838558 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.805002 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.639843 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633375 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837226 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841084 Mulliken charges: 1 1 C -0.341941 2 C 0.111479 3 C -0.007591 4 C 0.094446 5 C -0.338790 6 C -0.005900 7 H 0.160364 8 H 0.173281 9 H 0.147040 10 C -0.323601 11 C -0.394642 12 H 0.172228 13 H 0.148716 14 H 0.161442 15 S 1.194998 16 O -0.639843 17 O -0.633375 18 H 0.162774 19 H 0.158916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.168660 2 C 0.258519 3 C -0.007591 4 C 0.094446 5 C -0.166562 6 C 0.142816 10 C -0.004321 11 C -0.070427 15 S 1.194998 16 O -0.639843 17 O -0.633375 APT charges: 1 1 C -0.341941 2 C 0.111479 3 C -0.007591 4 C 0.094446 5 C -0.338790 6 C -0.005900 7 H 0.160364 8 H 0.173281 9 H 0.147040 10 C -0.323601 11 C -0.394642 12 H 0.172228 13 H 0.148716 14 H 0.161442 15 S 1.194998 16 O -0.639843 17 O -0.633375 18 H 0.162774 19 H 0.158916 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.168660 2 C 0.258519 3 C -0.007591 4 C 0.094446 5 C -0.166562 6 C 0.142816 10 C -0.004321 11 C -0.070427 15 S 1.194998 16 O -0.639843 17 O -0.633375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8784 Y= 0.4871 Z= 0.5903 Tot= 2.9784 N-N= 3.470155336182D+02 E-N=-6.223056756838D+02 KE=-3.442585091510D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 96.136 15.560 98.343 21.238 3.790 66.784 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001745284 -0.000476189 -0.004640823 2 6 -0.000431877 -0.000659815 0.002966951 3 6 0.002472079 -0.000749878 -0.000696183 4 6 -0.001782600 0.000003807 -0.000470271 5 6 0.000896765 -0.000361882 0.001542033 6 6 0.000438877 0.000624298 0.001151525 7 1 -0.000078301 0.000010269 0.000039652 8 1 0.000262904 -0.000166537 -0.000099777 9 1 0.000639426 0.000548353 -0.000357832 10 6 0.000028848 0.000045164 0.000035824 11 6 0.000283622 -0.000183278 0.000251766 12 1 -0.000212811 0.000658918 0.000848596 13 1 0.000065981 -0.000041532 0.000158953 14 1 0.000004831 0.000139439 0.000000635 15 16 0.018798421 -0.006243288 -0.006800347 16 8 -0.020404739 -0.001026182 -0.001874801 17 8 0.000857549 0.007962335 0.008118641 18 1 -0.000108649 -0.000004415 -0.000084624 19 1 0.000014958 -0.000079589 -0.000089919 ------------------------------------------------------------------- Cartesian Forces: Max 0.020404739 RMS 0.004275599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 15 17 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3015 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 0.067083 -1.604834 1.203727 2 6 0 -0.719534 -1.553655 0.050063 3 6 0 -1.616644 -0.383109 -0.165111 4 6 0 -1.108473 0.906429 0.375896 5 6 0 0.157867 0.812348 1.132588 6 6 0 0.513782 -0.389297 1.745999 7 1 0 -3.479641 0.292955 -0.961000 8 1 0 0.445243 -2.549914 1.579875 9 1 0 -0.926688 -2.455951 -0.528858 10 6 0 -2.788891 -0.523024 -0.797988 11 6 0 -1.733948 2.078870 0.194288 12 1 0 0.570618 1.751157 1.507207 13 1 0 1.238059 -0.394815 2.563269 14 1 0 -1.371294 3.013691 0.593507 15 16 0 1.327359 0.403741 -0.726813 16 8 0 2.738737 0.496018 -0.382866 17 8 0 0.618819 -0.834637 -1.171672 18 1 0 -2.656904 2.186317 -0.354586 19 1 0 -3.143569 -1.463408 -1.195625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397257 0.000000 3 C 2.490234 1.490398 0.000000 4 C 2.893731 2.511863 1.487896 0.000000 5 C 2.419932 2.745845 2.502404 1.478192 0.000000 6 C 1.403968 2.398541 2.862009 2.487530 1.395314 7 H 4.568030 3.471370 2.135710 2.790354 4.228988 8 H 1.085204 2.165539 3.462859 3.976167 3.404035 9 H 2.171136 1.091879 2.214729 3.486721 3.823406 10 C 3.651543 2.462444 1.339505 2.499029 3.767456 11 C 4.222838 3.774266 2.490837 1.341200 2.462407 12 H 3.407098 3.835302 3.483655 2.193804 1.091817 13 H 2.164182 3.389880 3.948864 3.461799 2.161228 14 H 4.875661 4.645511 3.489119 2.134709 2.734017 15 S 3.057720 2.936785 3.098677 2.720651 2.234288 16 O 3.750812 4.043294 4.448553 3.942738 3.009578 17 O 2.557369 1.949567 2.492857 2.899968 2.869608 18 H 4.921511 4.231375 2.778487 2.137605 3.467335 19 H 4.010633 2.726871 2.135534 3.496773 4.636714 6 7 8 9 10 6 C 0.000000 7 H 4.872447 0.000000 8 H 2.168077 5.471988 0.000000 9 H 3.394258 3.776347 2.517494 0.000000 10 C 4.171020 1.081448 4.496903 2.697487 0.000000 11 C 3.681298 2.751658 5.300412 4.662533 2.977813 12 H 2.154483 4.962156 4.303511 4.907875 4.666060 13 H 1.092034 5.928759 2.498014 4.300658 5.246981 14 H 4.057349 3.776774 5.935185 5.601282 4.056377 15 S 2.721326 4.813976 3.850066 3.646608 4.219890 16 O 3.204103 6.248495 4.288376 4.708585 5.636084 17 O 2.953331 4.255962 3.247046 2.330334 3.442270 18 H 4.593419 2.151616 5.983087 4.957284 2.748555 19 H 4.814881 1.803553 4.665132 2.518786 1.080848 11 12 13 14 15 11 C 0.000000 12 H 2.672485 0.000000 13 H 4.534757 2.483131 0.000000 14 H 1.079252 2.489952 4.722986 0.000000 15 S 3.609167 2.716437 3.386783 3.979675 0.000000 16 O 4.779482 3.138231 3.424226 4.917757 1.455610 17 O 3.986212 3.723579 3.811388 4.678251 1.494493 18 H 1.079192 3.751338 5.508798 1.798951 4.380694 19 H 4.057909 5.606595 5.871102 5.136766 4.867774 16 17 18 19 16 O 0.000000 17 O 2.624292 0.000000 18 H 5.654277 4.530359 0.000000 19 H 6.253115 3.814641 3.776861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5635112 0.9407182 0.8548811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.3572069004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= 6.009308 -4.015680 2.238924 Rot= 1.000000 -0.000025 0.000026 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.771668988841E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-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=1.37D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=7.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.74D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.08D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.20D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.12D-07 Max=7.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.67D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.95D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000757849 0.000134954 -0.003879549 2 6 0.002932895 0.001193031 -0.001132225 3 6 0.002483890 -0.000569085 -0.001003648 4 6 -0.001699862 0.000174730 -0.000543572 5 6 0.002740949 -0.000198691 -0.001672944 6 6 0.000476747 -0.000701486 0.001203654 7 1 -0.000116638 -0.000039813 0.000134322 8 1 0.000019664 -0.000147171 -0.000027152 9 1 0.000783763 0.000572049 -0.000502116 10 6 0.000061082 -0.000139387 0.000254402 11 6 0.000212273 -0.000145377 0.000433809 12 1 -0.000168894 0.000615599 0.000793508 13 1 -0.000149397 0.000007652 0.000257441 14 1 0.000011599 0.000146291 0.000000247 15 16 0.017113557 -0.004357661 -0.004302445 16 8 -0.020707788 -0.001517047 -0.001416706 17 8 -0.003140216 0.005061137 0.011535702 18 1 -0.000137946 -0.000003948 -0.000027503 19 1 0.000042170 -0.000085778 -0.000105225 ------------------------------------------------------------------- Cartesian Forces: Max 0.020707788 RMS 0.004157025 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 = 0.000006215 at pt -1 Maximum DWI gradient std dev = 0.033400443 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065020 -1.606427 1.199720 2 6 0 -0.727953 -1.557935 0.059882 3 6 0 -1.615239 -0.384241 -0.165297 4 6 0 -1.109450 0.905842 0.376112 5 6 0 0.153743 0.812677 1.141795 6 6 0 0.513991 -0.386783 1.747051 7 1 0 -3.478068 0.293699 -0.962950 8 1 0 0.452918 -2.548969 1.574223 9 1 0 -0.927064 -2.454867 -0.528907 10 6 0 -2.788332 -0.522621 -0.798336 11 6 0 -1.733702 2.078719 0.194096 12 1 0 0.564053 1.753676 1.516479 13 1 0 1.241898 -0.397438 2.560830 14 1 0 -1.371686 3.013831 0.593554 15 16 0 1.335049 0.399935 -0.732494 16 8 0 2.726789 0.496690 -0.383713 17 8 0 0.624862 -0.824522 -1.170982 18 1 0 -2.656043 2.186297 -0.356494 19 1 0 -3.143672 -1.463096 -1.195509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389384 0.000000 3 C 2.486016 1.488469 0.000000 4 C 2.892958 2.513114 1.487703 0.000000 5 C 2.421423 2.750950 2.504076 1.480070 0.000000 6 C 1.410204 2.400117 2.861940 2.487151 1.390978 7 H 4.565204 3.469563 2.136817 2.788935 4.229580 8 H 1.085865 2.160980 3.462550 3.976454 3.402523 9 H 2.166156 1.091240 2.212078 3.485210 3.825733 10 C 3.648078 2.460402 1.340162 2.497694 3.768678 11 C 4.222200 3.775552 2.491860 1.341066 2.462406 12 H 3.411695 3.841578 3.485452 2.195421 1.092805 13 H 2.167790 3.388481 3.949072 3.464155 2.159195 14 H 4.876304 4.647606 3.490282 2.135337 2.733602 15 S 3.061358 2.952471 3.104971 2.731396 2.253619 16 O 3.743711 4.043946 4.435871 3.932107 3.007921 17 O 2.558324 1.970539 2.494655 2.897499 2.872509 18 H 4.920441 4.232042 2.779837 2.137341 3.467939 19 H 4.006666 2.724097 2.135737 3.495700 4.638435 6 7 8 9 10 6 C 0.000000 7 H 4.872751 0.000000 8 H 2.169941 5.474547 0.000000 9 H 3.396114 3.775001 2.517213 0.000000 10 C 4.171664 1.081301 4.498980 2.696384 0.000000 11 C 3.680013 2.750975 5.301089 4.661201 2.977269 12 H 2.153425 4.961638 4.304467 4.911096 4.666731 13 H 1.091878 5.930664 2.494988 4.299288 5.248087 14 H 4.055923 3.776066 5.935961 5.600381 4.055951 15 S 2.727857 4.819802 3.846443 3.648081 4.225839 16 O 3.196428 6.235140 4.275516 4.699299 5.623830 17 O 2.952765 4.257668 3.246448 2.340674 3.446724 18 H 4.592904 2.150684 5.984652 4.955754 2.747901 19 H 4.816182 1.803394 4.667547 2.518198 1.080975 11 12 13 14 15 11 C 0.000000 12 H 2.670960 0.000000 13 H 4.537288 2.485445 0.000000 14 H 1.079379 2.487341 4.726283 0.000000 15 S 3.618579 2.735860 3.389758 3.989646 0.000000 16 O 4.767877 3.141364 3.416826 4.908008 1.438037 17 O 3.981842 3.724681 3.806514 4.672553 1.481868 18 H 1.079554 3.750228 5.511843 1.799161 4.388768 19 H 4.057520 5.608006 5.871877 5.136493 4.872803 16 17 18 19 16 O 0.000000 17 O 2.604513 0.000000 18 H 5.641843 4.526893 0.000000 19 H 6.241962 3.822333 3.776214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5624326 0.9403171 0.8553380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4368296018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= 0.000071 0.000039 -0.000029 Rot= 1.000000 -0.000038 0.000000 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.709828872681E-02 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374541 -0.000065212 -0.001252282 2 6 0.000170151 0.000001697 -0.000510177 3 6 0.000854056 -0.000078458 -0.000800840 4 6 0.000171388 -0.000049048 -0.000031413 5 6 0.000040465 0.000159152 0.001038661 6 6 -0.000089194 0.000056256 0.000314380 7 1 0.000003435 -0.000036448 0.000099084 8 1 0.000097960 0.000021079 -0.000188217 9 1 0.000270756 0.000119736 -0.000287671 10 6 0.000464114 -0.000154529 0.000163934 11 6 0.000001520 -0.000025312 0.000203151 12 1 -0.000149495 0.000003690 0.000212294 13 1 -0.000079420 -0.000086064 0.000052153 14 1 -0.000003893 -0.000001546 0.000014472 15 16 0.006118866 -0.003928374 -0.006840216 16 8 -0.006438046 0.000194357 0.001291665 17 8 -0.001853255 0.003868926 0.006512767 18 1 -0.000003904 -0.000001196 0.000026414 19 1 0.000049953 0.000001295 -0.000018159 ------------------------------------------------------------------- Cartesian Forces: Max 0.006840216 RMS 0.001914328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000089702 Magnitude of corrector gradient = 0.0147921242 Magnitude of analytic gradient = 0.0144528615 Magnitude of difference = 0.0007568841 Angle between gradients (degrees)= 2.6515 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003273 at pt 1 Maximum DWI gradient std dev = 0.009190820 at pt 7 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 = 0.21736 NET REACTION COORDINATE UP TO THIS POINT = 0.21736 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068921 -1.606249 1.196113 2 6 0 -0.722178 -1.555575 0.052815 3 6 0 -1.612626 -0.383244 -0.167696 4 6 0 -1.107613 0.906223 0.376686 5 6 0 0.152599 0.813599 1.146012 6 6 0 0.513005 -0.388094 1.747925 7 1 0 -3.478496 0.291744 -0.959088 8 1 0 0.458011 -2.549435 1.566762 9 1 0 -0.919196 -2.451772 -0.538281 10 6 0 -2.786440 -0.523304 -0.798194 11 6 0 -1.733486 2.078437 0.195200 12 1 0 0.560643 1.753233 1.524393 13 1 0 1.237842 -0.400172 2.564332 14 1 0 -1.373434 3.013219 0.596992 15 16 0 1.341161 0.395998 -0.745469 16 8 0 2.718623 0.499766 -0.373357 17 8 0 0.609754 -0.821369 -1.150826 18 1 0 -2.654785 2.185702 -0.356868 19 1 0 -3.140604 -1.463683 -1.196353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391234 0.000000 3 C 2.486627 1.488584 0.000000 4 C 2.892786 2.512748 1.487991 0.000000 5 C 2.421813 2.751963 2.504852 1.479383 0.000000 6 C 1.409116 2.400434 2.861456 2.486354 1.391495 7 H 4.564147 3.468981 2.136208 2.789797 4.229496 8 H 1.085528 2.161628 3.462407 3.976057 3.402984 9 H 2.167811 1.091503 2.212913 3.485512 3.827301 10 C 3.647344 2.459874 1.339770 2.498470 3.768978 11 C 4.222252 3.774793 2.491220 1.341171 2.461946 12 H 3.411111 3.841794 3.485799 2.194934 1.092055 13 H 2.166338 3.388856 3.948345 3.463181 2.159311 14 H 4.876354 4.646950 3.489689 2.135095 2.732861 15 S 3.065507 2.950129 3.109003 2.741542 2.272613 16 O 3.730879 4.030529 4.425124 3.920185 2.998575 17 O 2.533112 1.939549 2.469305 2.875277 2.856147 18 H 4.920286 4.230835 2.778735 2.137501 3.467380 19 H 4.005654 2.723537 2.135462 3.496278 4.638736 6 7 8 9 10 6 C 0.000000 7 H 4.870542 0.000000 8 H 2.169617 5.472504 0.000000 9 H 3.396572 3.775443 2.517428 0.000000 10 C 4.169813 1.081264 4.497186 2.696876 0.000000 11 C 3.679871 2.751311 5.301041 4.660885 2.977348 12 H 2.153490 4.961680 4.304100 4.911885 4.666904 13 H 1.091813 5.927654 2.494516 4.299777 5.245626 14 H 4.056135 3.776122 5.936140 5.600116 4.055876 15 S 2.741835 4.825515 3.847329 3.641694 4.229065 16 O 3.186359 6.228214 4.262870 4.687484 5.615415 17 O 2.932549 4.241412 3.224053 2.317566 3.427437 18 H 4.592328 2.151336 5.984260 4.954931 2.747875 19 H 4.813992 1.803327 4.665157 2.518736 1.080868 11 12 13 14 15 11 C 0.000000 12 H 2.671243 0.000000 13 H 4.537078 2.485403 0.000000 14 H 1.079302 2.487628 4.726567 0.000000 15 S 3.628900 2.757457 3.405781 4.002633 0.000000 16 O 4.757808 3.135205 3.410662 4.899383 1.430607 17 O 3.963766 3.713191 3.791345 4.657464 1.476907 18 H 1.079387 3.750353 5.511143 1.799026 4.395638 19 H 4.057464 5.608051 5.868952 5.136305 4.873184 16 17 18 19 16 O 0.000000 17 O 2.607142 0.000000 18 H 5.631711 4.508887 0.000000 19 H 6.234019 3.805236 3.776078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5642008 0.9422532 0.8570502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7491638783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= 0.000084 -0.000031 0.000005 Rot= 1.000000 -0.000097 0.000013 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.654472282514E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=9.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.36D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.67D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.20D-06 Max=2.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.19D-07 Max=8.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.53D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.48D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.18D-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 0.000533965 0.000147627 -0.000067770 2 6 0.001439644 0.000650971 -0.001447754 3 6 0.000120338 0.000207762 -0.000110636 4 6 0.000084118 0.000118171 0.000154029 5 6 0.000351187 -0.000063862 -0.000416932 6 6 -0.000034926 -0.000363093 0.000070265 7 1 -0.000015998 -0.000015207 0.000035596 8 1 -0.000033543 0.000004481 -0.000011242 9 1 0.000094815 0.000049926 -0.000075816 10 6 0.000110680 -0.000059343 0.000020579 11 6 -0.000009197 0.000036693 0.000115349 12 1 -0.000018387 -0.000003094 0.000052485 13 1 -0.000053053 0.000002101 0.000058065 14 1 -0.000015574 -0.000001675 0.000025480 15 16 0.000333018 -0.000587198 -0.002737447 16 8 -0.000337326 0.000415537 0.001766391 17 8 -0.002586767 -0.000536157 0.002587579 18 1 0.000011090 0.000002463 -0.000002251 19 1 0.000025915 -0.000006103 -0.000015969 ------------------------------------------------------------------- Cartesian Forces: Max 0.002737447 RMS 0.000732102 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 = 0.000003997 at pt 37 Maximum DWI gradient std dev = 0.043413524 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068389 -1.606461 1.196115 2 6 0 -0.723588 -1.556366 0.054297 3 6 0 -1.612727 -0.383397 -0.167550 4 6 0 -1.107664 0.906134 0.376657 5 6 0 0.152226 0.813477 1.146644 6 6 0 0.513031 -0.387762 1.747914 7 1 0 -3.478388 0.291964 -0.959269 8 1 0 0.458372 -2.549271 1.566802 9 1 0 -0.919924 -2.452078 -0.537602 10 6 0 -2.786571 -0.523227 -0.798139 11 6 0 -1.733449 2.078407 0.195184 12 1 0 0.560478 1.753338 1.524418 13 1 0 1.238515 -0.400299 2.563750 14 1 0 -1.373204 3.013213 0.596752 15 16 0 1.341218 0.395932 -0.745596 16 8 0 2.718819 0.499798 -0.373555 17 8 0 0.611341 -0.820539 -1.152078 18 1 0 -2.654869 2.185717 -0.356690 19 1 0 -3.140932 -1.463588 -1.196174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390498 0.000000 3 C 2.486286 1.488503 0.000000 4 C 2.892705 2.513033 1.487998 0.000000 5 C 2.421895 2.752532 2.504930 1.479456 0.000000 6 C 1.409757 2.400667 2.861445 2.486195 1.390928 7 H 4.563915 3.468798 2.136263 2.789666 4.229445 8 H 1.085536 2.161148 3.462433 3.976020 3.402695 9 H 2.167396 1.091417 2.212771 3.485499 3.827537 10 C 3.647086 2.459659 1.339815 2.498389 3.769017 11 C 4.222172 3.775082 2.491310 1.341180 2.461929 12 H 3.411478 3.842424 3.485858 2.194950 1.092118 13 H 2.166668 3.388760 3.948400 3.463336 2.159042 14 H 4.876353 4.647291 3.489769 2.135120 2.732793 15 S 3.065928 2.952071 3.109225 2.741675 2.273460 16 O 3.731617 4.032497 4.425467 3.920446 2.999466 17 O 2.535050 1.943919 2.471208 2.876353 2.857432 18 H 4.920157 4.231069 2.778881 2.137516 3.467397 19 H 4.005396 2.723204 2.135484 3.496221 4.638827 6 7 8 9 10 6 C 0.000000 7 H 4.870554 0.000000 8 H 2.169772 5.472817 0.000000 9 H 3.396814 3.775355 2.517472 0.000000 10 C 4.169905 1.081254 4.497494 2.696797 0.000000 11 C 3.679624 2.751173 5.301021 4.660911 2.977290 12 H 2.153256 4.961527 4.304030 4.912132 4.666878 13 H 1.091821 5.927905 2.494115 4.299656 5.245829 14 H 4.055822 3.776004 5.936068 5.600146 4.055828 15 S 2.741836 4.825460 3.847184 3.642414 4.229214 16 O 3.186517 6.228292 4.262795 4.688382 5.615707 17 O 2.933754 4.242726 3.225558 2.320404 3.429209 18 H 4.592139 2.151182 5.984330 4.954988 2.747836 19 H 4.814198 1.803320 4.665591 2.518671 1.080871 11 12 13 14 15 11 C 0.000000 12 H 2.671073 0.000000 13 H 4.537252 2.485578 0.000000 14 H 1.079304 2.487363 4.726756 0.000000 15 S 3.628962 2.757729 3.405335 4.002517 0.000000 16 O 4.757958 3.135618 3.410166 4.899327 1.430730 17 O 3.964473 3.713631 3.791744 4.657733 1.475719 18 H 1.079396 3.750196 5.511341 1.799019 4.395826 19 H 4.057415 5.608089 5.869171 5.136263 4.873448 16 17 18 19 16 O 0.000000 17 O 2.605925 0.000000 18 H 5.631974 4.509806 0.000000 19 H 6.234441 3.807231 3.776032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638882 0.9419716 0.8568920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7249916662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 -0.000006 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.656879655224E-02 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000504486 0.000093899 -0.000099832 2 6 0.001134936 0.000564063 -0.001181219 3 6 0.000121553 0.000161673 -0.000096248 4 6 0.000110302 0.000080714 0.000141273 5 6 0.000129142 0.000032737 -0.000109000 6 6 -0.000042206 -0.000313052 0.000073470 7 1 -0.000009151 -0.000015196 0.000025662 8 1 -0.000003907 -0.000011221 -0.000020501 9 1 0.000060071 0.000025316 -0.000060145 10 6 0.000131421 -0.000046526 0.000010662 11 6 0.000009012 0.000020470 0.000112808 12 1 -0.000012206 -0.000013481 0.000043593 13 1 -0.000043078 -0.000005022 0.000041797 14 1 -0.000017597 -0.000001648 0.000031891 15 16 0.000859789 -0.000490851 -0.002911549 16 8 -0.000480784 0.000465088 0.001717439 17 8 -0.002491586 -0.000542326 0.002300352 18 1 0.000014126 -0.000000376 -0.000010268 19 1 0.000025676 -0.000004263 -0.000010185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002911549 RMS 0.000703338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001221 Magnitude of corrector gradient = 0.0053364559 Magnitude of analytic gradient = 0.0053100826 Magnitude of difference = 0.0000404094 Angle between gradients (degrees)= 0.3295 Pt 2 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003872 at pt 34 Maximum DWI gradient std dev = 0.040104216 at pt 33 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 = 0.27206 NET REACTION COORDINATE UP TO THIS POINT = 0.48942 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073398 -1.604206 1.196908 2 6 0 -0.706542 -1.547513 0.036934 3 6 0 -1.611886 -0.381566 -0.168634 4 6 0 -1.107096 0.907225 0.377560 5 6 0 0.158789 0.813332 1.136588 6 6 0 0.513127 -0.392024 1.748061 7 1 0 -3.481005 0.289627 -0.953822 8 1 0 0.450526 -2.551148 1.569214 9 1 0 -0.907606 -2.447160 -0.548368 10 6 0 -2.785870 -0.523953 -0.797471 11 6 0 -1.733718 2.078969 0.196327 12 1 0 0.562817 1.751106 1.523343 13 1 0 1.230555 -0.398780 2.571119 14 1 0 -1.373997 3.013650 0.598483 15 16 0 1.340338 0.395891 -0.748754 16 8 0 2.715553 0.500743 -0.364769 17 8 0 0.593568 -0.828515 -1.136147 18 1 0 -2.655090 2.186010 -0.355349 19 1 0 -3.137901 -1.464053 -1.198145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398949 0.000000 3 C 2.489927 1.490415 0.000000 4 C 2.893472 2.510419 1.487993 0.000000 5 C 2.419798 2.744380 2.503333 1.478988 0.000000 6 C 1.402326 2.398062 2.861732 2.488261 1.397261 7 H 4.565745 3.471934 2.135562 2.790959 4.229916 8 H 1.085143 2.166557 3.461321 3.975747 3.404703 9 H 2.172309 1.091957 2.215149 3.485546 3.821921 10 C 3.649645 2.463233 1.339384 2.499450 3.768280 11 C 4.222868 3.772515 2.490437 1.341077 2.463232 12 H 3.406495 3.834262 3.484309 2.193983 1.091896 13 H 2.163452 3.390284 3.947913 3.461497 2.162354 14 H 4.876234 4.643817 3.488918 2.134729 2.735030 15 S 3.064495 2.929819 3.107508 2.742257 2.263808 16 O 3.721644 4.008422 4.420822 3.915216 2.981413 17 O 2.513050 1.892977 2.449464 2.862928 2.837255 18 H 4.921371 4.229648 2.777694 2.137460 3.468147 19 H 4.008536 2.728350 2.135508 3.497138 4.637416 6 7 8 9 10 6 C 0.000000 7 H 4.870104 0.000000 8 H 2.167423 5.467417 0.000000 9 H 3.393472 3.778462 2.517834 0.000000 10 C 4.168996 1.081466 4.492769 2.699751 0.000000 11 C 3.682662 2.752745 5.300352 4.660781 2.978231 12 H 2.155452 4.962335 4.303964 4.907093 4.666452 13 H 1.091867 5.924349 2.498990 4.301023 5.243543 14 H 4.059727 3.777491 5.936175 5.599395 4.056686 15 S 2.745756 4.826872 3.853541 3.629923 4.227775 16 O 3.179900 6.228073 4.264350 4.674518 5.612744 17 O 2.918159 4.229140 3.210437 2.284517 3.409994 18 H 4.594366 2.153271 5.982429 4.955524 2.748904 19 H 4.812420 1.803554 4.660135 2.522484 1.080858 11 12 13 14 15 11 C 0.000000 12 H 2.672553 0.000000 13 H 4.534953 2.483086 0.000000 14 H 1.079239 2.490107 4.724369 0.000000 15 S 3.629842 2.757458 3.415423 4.004412 0.000000 16 O 4.754118 3.124523 3.410835 4.895607 1.431662 17 O 3.955403 3.705169 3.786060 4.652148 1.485566 18 H 1.079227 3.751473 5.508502 1.798884 4.395763 19 H 4.058237 5.607054 5.867331 5.137028 4.869904 16 17 18 19 16 O 0.000000 17 O 2.620071 0.000000 18 H 5.628856 4.500087 0.000000 19 H 6.230398 3.785712 3.777085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5676035 0.9452243 0.8588125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0276949285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000015 0.000008 0.000062 Rot= 1.000000 -0.000043 0.000033 -0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.598836614250E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-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=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=7.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=9.74D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=5.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.02D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.33D-05 Max=3.30D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.67D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.20D-06 Max=2.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.43D-07 Max=9.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.68D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=3.76D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.92D-09 Max=7.34D-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 0.001221986 0.000683580 0.000727506 2 6 0.004440506 0.002482936 -0.004911623 3 6 0.000013463 0.000338959 -0.000259576 4 6 0.000062336 0.000245246 0.000079277 5 6 0.002158491 0.000128593 -0.003656131 6 6 0.000119678 -0.001377228 0.000049189 7 1 -0.000053634 -0.000054395 0.000114707 8 1 -0.000271836 -0.000011590 0.000098936 9 1 0.000206499 0.000061042 -0.000184364 10 6 0.000072260 -0.000191420 0.000230137 11 6 -0.000092778 0.000120939 0.000238280 12 1 0.000070356 -0.000055225 -0.000078782 13 1 -0.000225395 0.000056641 0.000147418 14 1 0.000002527 0.000012825 0.000004964 15 16 -0.001866044 0.001175677 0.001609496 16 8 -0.000700533 -0.000254851 0.001431795 17 8 -0.005174749 -0.003362213 0.004335933 18 1 -0.000030018 0.000005365 0.000055148 19 1 0.000046885 -0.000004883 -0.000032309 ------------------------------------------------------------------- Cartesian Forces: Max 0.005174749 RMS 0.001567795 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 = 0.000003694 at pt 15 Maximum DWI gradient std dev = 0.053385579 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073319 -1.604291 1.196982 2 6 0 -0.707168 -1.547757 0.037461 3 6 0 -1.611983 -0.381646 -0.168530 4 6 0 -1.107141 0.907177 0.377588 5 6 0 0.158435 0.813419 1.137046 6 6 0 0.513149 -0.391975 1.748113 7 1 0 -3.480827 0.289742 -0.954188 8 1 0 0.450728 -2.551102 1.569125 9 1 0 -0.908573 -2.447546 -0.547528 10 6 0 -2.785882 -0.523908 -0.797519 11 6 0 -1.733702 2.078945 0.196280 12 1 0 0.562549 1.751183 1.523641 13 1 0 1.230783 -0.398816 2.570888 14 1 0 -1.374007 3.013623 0.598472 15 16 0 1.340511 0.395887 -0.748806 16 8 0 2.715659 0.500816 -0.364931 17 8 0 0.594037 -0.828343 -1.136775 18 1 0 -2.655007 2.186008 -0.355518 19 1 0 -3.138034 -1.464026 -1.198033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398872 0.000000 3 C 2.489924 1.490281 0.000000 4 C 2.893504 2.510452 1.488011 0.000000 5 C 2.419949 2.744723 2.503415 1.478935 0.000000 6 C 1.402464 2.398194 2.861785 2.488267 1.397211 7 H 4.565835 3.471737 2.135556 2.790921 4.229861 8 H 1.085071 2.166430 3.461323 3.975728 3.404721 9 H 2.172212 1.091969 2.215032 3.485605 3.822327 10 C 3.649698 2.463029 1.339367 2.499411 3.768287 11 C 4.222908 3.772528 2.490464 1.341078 2.463083 12 H 3.406649 3.834568 3.484392 2.194002 1.091863 13 H 2.163449 3.390276 3.947914 3.461513 2.162255 14 H 4.876279 4.643877 3.488951 2.134741 2.734838 15 S 3.064731 2.930692 3.107813 2.742478 2.264526 16 O 3.721963 4.009279 4.421063 3.915388 2.982122 17 O 2.513893 1.894603 2.450216 2.863447 2.838202 18 H 4.921421 4.229600 2.777717 2.137462 3.468026 19 H 4.008560 2.728107 2.135475 3.497100 4.637461 6 7 8 9 10 6 C 0.000000 7 H 4.870217 0.000000 8 H 2.167433 5.467598 0.000000 9 H 3.393617 3.778176 2.517666 0.000000 10 C 4.169083 1.081444 4.492902 2.699476 0.000000 11 C 3.682658 2.752684 5.300356 4.660817 2.978181 12 H 2.155447 4.962291 4.303978 4.907470 4.666456 13 H 1.091790 5.924487 2.498870 4.301007 5.243607 14 H 4.059695 3.777429 5.936159 5.599492 4.056637 15 S 2.745881 4.826878 3.853474 3.630978 4.227945 16 O 3.180107 6.228019 4.264351 4.675601 5.612856 17 O 2.918825 4.229417 3.210970 2.286234 3.410517 18 H 4.594396 2.153185 5.982479 4.955474 2.748842 19 H 4.812505 1.803516 4.660269 2.522095 1.080853 11 12 13 14 15 11 C 0.000000 12 H 2.672467 0.000000 13 H 4.535001 2.483095 0.000000 14 H 1.079241 2.489968 4.724415 0.000000 15 S 3.629967 2.757910 3.415255 4.004536 0.000000 16 O 4.754184 3.125061 3.410752 4.895683 1.431574 17 O 3.955721 3.705773 3.786384 4.652417 1.485423 18 H 1.079234 3.751397 5.508587 1.798890 4.395836 19 H 4.058189 5.607083 5.867367 5.136979 4.870158 16 17 18 19 16 O 0.000000 17 O 2.619864 0.000000 18 H 5.628856 4.500329 0.000000 19 H 6.230600 3.786317 3.777021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5673622 0.9450589 0.8587219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0124069927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000008 -0.000003 0.000002 Rot= 1.000000 0.000004 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.601794276827E-02 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001084473 0.000676850 0.000525040 2 6 0.004421943 0.002369237 -0.004640346 3 6 0.000069417 0.000376013 -0.000252653 4 6 0.000053041 0.000237825 0.000079428 5 6 0.002159347 -0.000031204 -0.003511439 6 6 0.000075443 -0.001181236 -0.000015547 7 1 -0.000060500 -0.000045688 0.000114887 8 1 -0.000248830 -0.000042113 0.000107741 9 1 0.000236708 0.000088731 -0.000198750 10 6 0.000036650 -0.000194238 0.000207167 11 6 -0.000104246 0.000128472 0.000226177 12 1 0.000072471 -0.000047015 -0.000077555 13 1 -0.000194482 0.000055141 0.000171122 14 1 0.000002545 0.000011997 0.000003791 15 16 -0.001925915 0.001020494 0.001463708 16 8 -0.000657133 -0.000240765 0.001443335 17 8 -0.005038049 -0.003179628 0.004335860 18 1 -0.000027879 0.000005873 0.000055224 19 1 0.000044997 -0.000008747 -0.000037192 ------------------------------------------------------------------- Cartesian Forces: Max 0.005038049 RMS 0.001518814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000224 Magnitude of corrector gradient = 0.0114813971 Magnitude of analytic gradient = 0.0114667970 Magnitude of difference = 0.0000161126 Angle between gradients (degrees)= 0.0340 Pt 3 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003325 at pt 18 Maximum DWI gradient std dev = 0.035262070 at pt 35 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 = 0.28304 NET REACTION COORDINATE UP TO THIS POINT = 0.77246 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077667 -1.601320 1.199425 2 6 0 -0.688252 -1.537618 0.017555 3 6 0 -1.611814 -0.380131 -0.169636 4 6 0 -1.106984 0.908119 0.377747 5 6 0 0.168107 0.813193 1.121252 6 6 0 0.513417 -0.397051 1.748022 7 1 0 -3.484006 0.287474 -0.948346 8 1 0 0.437216 -2.553275 1.575204 9 1 0 -0.896525 -2.443086 -0.557574 10 6 0 -2.785907 -0.524762 -0.796611 11 6 0 -1.734185 2.079437 0.197158 12 1 0 0.566397 1.748773 1.519174 13 1 0 1.220487 -0.395837 2.579885 14 1 0 -1.373672 3.014220 0.598270 15 16 0 1.336981 0.397926 -0.745176 16 8 0 2.714045 0.499618 -0.361618 17 8 0 0.578592 -0.838711 -1.123420 18 1 0 -2.656690 2.186253 -0.352433 19 1 0 -3.136027 -1.464476 -1.199874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409789 0.000000 3 C 2.493988 1.492576 0.000000 4 C 2.894103 2.507330 1.487975 0.000000 5 C 2.417470 2.734558 2.501706 1.479077 0.000000 6 C 1.393234 2.395708 2.862570 2.491350 1.405976 7 H 4.567929 3.475653 2.134757 2.791766 4.230549 8 H 1.084760 2.173593 3.459126 3.974884 3.407579 9 H 2.178226 1.092714 2.217639 3.485641 3.815134 10 C 3.652834 2.467570 1.338847 2.500209 3.767562 11 C 4.223188 3.769525 2.489776 1.340888 2.464962 12 H 3.400620 3.824835 3.482659 2.193116 1.091919 13 H 2.159837 3.393005 3.947410 3.459311 2.167226 14 H 4.875548 4.639639 3.488267 2.134341 2.737720 15 S 3.060118 2.903387 3.103548 2.737557 2.241041 16 O 3.715007 3.983682 4.418582 3.913284 2.962943 17 O 2.495617 1.842604 2.432669 2.854134 2.817061 18 H 4.922466 4.228339 2.776959 2.137376 3.469368 19 H 4.012878 2.734791 2.135514 3.497872 4.636022 6 7 8 9 10 6 C 0.000000 7 H 4.870151 0.000000 8 H 2.164481 5.460233 0.000000 9 H 3.389686 3.782026 2.517886 0.000000 10 C 4.168574 1.081708 4.486524 2.703123 0.000000 11 C 3.686446 2.754122 5.298681 4.660956 2.979186 12 H 2.158642 4.962843 4.304352 4.901500 4.665808 13 H 1.091762 5.920100 2.505481 4.303094 5.241044 14 H 4.064456 3.778978 5.935546 5.598735 4.057646 15 S 2.743407 4.826530 3.860482 3.618714 4.225187 16 O 3.177634 6.229373 4.272632 4.661986 5.611421 17 O 2.905940 4.219437 3.200357 2.251704 3.394882 18 H 4.597276 2.155209 5.979228 4.956919 2.750199 19 H 4.811229 1.803797 4.653451 2.526974 1.080864 11 12 13 14 15 11 C 0.000000 12 H 2.673900 0.000000 13 H 4.531496 2.480381 0.000000 14 H 1.079203 2.492646 4.720693 0.000000 15 S 3.625953 2.746974 3.420477 3.999684 0.000000 16 O 4.753399 3.116112 3.418332 4.894285 1.433096 17 O 3.950754 3.698448 3.784525 4.649798 1.499164 18 H 1.079108 3.752677 5.504377 1.798750 4.393377 19 H 4.059086 5.605901 5.865814 5.137892 4.866527 16 17 18 19 16 O 0.000000 17 O 2.632797 0.000000 18 H 5.629352 4.495762 0.000000 19 H 6.227654 3.767735 3.778325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5723453 0.9487184 0.8605300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3113982113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000111 0.000010 0.000089 Rot= 1.000000 -0.000009 0.000039 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.457168613133E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-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=1.39D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=7.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.81D-04 Max=4.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.89D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.07D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.11D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.44D-07 Max=9.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.78D-07 Max=1.74D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=3.92D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.93D-09 Max=8.50D-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 0.002164204 0.001294931 0.001440741 2 6 0.009075123 0.005015554 -0.009924824 3 6 -0.000058053 0.000613001 -0.000492284 4 6 0.000015341 0.000434115 0.000039079 5 6 0.004717843 0.000097140 -0.007889657 6 6 0.000262661 -0.002596471 0.000175275 7 1 -0.000115799 -0.000102358 0.000223390 8 1 -0.000616449 -0.000030942 0.000232074 9 1 0.000404393 0.000146912 -0.000333641 10 6 -0.000009534 -0.000393088 0.000464053 11 6 -0.000205932 0.000199829 0.000420243 12 1 0.000144435 -0.000109250 -0.000173962 13 1 -0.000492750 0.000136367 0.000330491 14 1 0.000017474 0.000028109 -0.000012641 15 16 -0.004434720 0.003450400 0.005533936 16 8 -0.000853457 -0.000880887 0.001768426 17 8 -0.010017117 -0.007297714 0.008139642 18 1 -0.000075442 0.000006458 0.000121874 19 1 0.000077779 -0.000012106 -0.000062217 ------------------------------------------------------------------- Cartesian Forces: Max 0.010017117 RMS 0.003231425 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 = 0.000003806 at pt 69 Maximum DWI gradient std dev = 0.011344246 at pt 11 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 = 0.30106 NET REACTION COORDINATE UP TO THIS POINT = 1.07351 # 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 0.081901 -1.598495 1.202299 2 6 0 -0.669727 -1.527435 -0.002463 3 6 0 -1.611988 -0.378861 -0.170521 4 6 0 -1.107015 0.908918 0.377842 5 6 0 0.177806 0.813179 1.105123 6 6 0 0.513809 -0.402287 1.748271 7 1 0 -3.486950 0.285336 -0.943168 8 1 0 0.422421 -2.555502 1.581645 9 1 0 -0.886994 -2.439570 -0.565437 10 6 0 -2.786057 -0.525561 -0.795722 11 6 0 -1.734635 2.079843 0.197950 12 1 0 0.569761 1.746399 1.515094 13 1 0 1.209345 -0.392464 2.589366 14 1 0 -1.373199 3.014794 0.597803 15 16 0 1.333505 0.400725 -0.740696 16 8 0 2.713021 0.498199 -0.359219 17 8 0 0.563502 -0.849994 -1.111307 18 1 0 -2.658404 2.186423 -0.349438 19 1 0 -3.134362 -1.464899 -1.201433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421775 0.000000 3 C 2.498279 1.495099 0.000000 4 C 2.894886 2.504329 1.487976 0.000000 5 C 2.415536 2.724616 2.500318 1.479482 0.000000 6 C 1.384031 2.394114 2.863795 2.494875 1.415590 7 H 4.570398 3.479628 2.133923 2.792492 4.231377 8 H 1.084306 2.181538 3.456395 3.973728 3.411000 9 H 2.184274 1.093679 2.219931 3.485764 3.808536 10 C 3.656289 2.472218 1.338221 2.500832 3.766951 11 C 4.223587 3.766516 2.489184 1.340647 2.466745 12 H 3.394726 3.815403 3.481100 2.192327 1.092065 13 H 2.156292 3.396564 3.946781 3.456871 2.172700 14 H 4.874952 4.635411 3.487726 2.133999 2.740455 15 S 3.055915 2.876756 3.099803 2.732310 2.216484 16 O 3.709078 3.958972 4.417074 3.912112 2.944626 17 O 2.478904 1.791456 2.416568 2.846394 2.797761 18 H 4.923694 4.227052 2.776271 2.137233 3.470682 19 H 4.017477 2.741508 2.135388 3.498464 4.634684 6 7 8 9 10 6 C 0.000000 7 H 4.870599 0.000000 8 H 2.161585 5.452359 0.000000 9 H 3.386150 3.785177 2.517532 0.000000 10 C 4.168478 1.081918 4.479605 2.706085 0.000000 11 C 3.690523 2.755542 5.296595 4.661152 2.980101 12 H 2.162026 4.963332 4.304938 4.896232 4.665104 13 H 1.091471 5.915522 2.512665 4.305585 5.238298 14 H 4.069498 3.780539 5.934677 5.598179 4.058595 15 S 2.740745 4.826085 3.868154 3.609515 4.222774 16 O 3.176307 6.231048 4.282393 4.651142 5.610569 17 O 2.894840 4.209917 3.190713 2.220059 3.379999 18 H 4.600515 2.157113 5.975485 4.958261 2.751422 19 H 4.810306 1.803979 4.646035 2.530837 1.080867 11 12 13 14 15 11 C 0.000000 12 H 2.675126 0.000000 13 H 4.527493 2.477471 0.000000 14 H 1.079191 2.495063 4.716488 0.000000 15 S 3.621322 2.735458 3.425474 3.993893 0.000000 16 O 4.753281 3.108797 3.427605 4.893499 1.434605 17 O 3.947091 3.693140 3.784366 4.648489 1.514779 18 H 1.079047 3.753819 5.499701 1.798671 4.390574 19 H 4.059889 5.604684 5.864134 5.138735 4.863606 16 17 18 19 16 O 0.000000 17 O 2.646450 0.000000 18 H 5.630489 4.492321 0.000000 19 H 6.225349 3.749724 3.779495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5768832 0.9520898 0.8620720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5772272424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000165 0.000003 0.000118 Rot= 1.000000 0.000002 0.000042 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.205360186254E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-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=1.39D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=6.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.74D-04 Max=4.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=7.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.53D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.73D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.03D-07 Max=8.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.71D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.76D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.35D-09 Max=8.53D-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 0.003076848 0.001811795 0.002083671 2 6 0.014131006 0.007795975 -0.015219424 3 6 -0.000208858 0.000892088 -0.000647332 4 6 -0.000088959 0.000588262 0.000013532 5 6 0.007490597 -0.000028086 -0.012358855 6 6 0.000456456 -0.003703781 0.000423657 7 1 -0.000180817 -0.000152795 0.000327934 8 1 -0.001014778 -0.000082147 0.000389572 9 1 0.000561176 0.000223923 -0.000445922 10 6 -0.000128157 -0.000592922 0.000704014 11 6 -0.000310385 0.000283570 0.000622141 12 1 0.000224363 -0.000165513 -0.000274914 13 1 -0.000794362 0.000234282 0.000572768 14 1 0.000035679 0.000044587 -0.000035967 15 16 -0.007023638 0.006254240 0.009578097 16 8 -0.000947589 -0.001529047 0.002252620 17 8 -0.015265913 -0.011861064 0.011915759 18 1 -0.000122373 0.000006015 0.000192563 19 1 0.000109705 -0.000019380 -0.000093914 ------------------------------------------------------------------- Cartesian Forces: Max 0.015265913 RMS 0.005030709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002816 at pt 17 Maximum DWI gradient std dev = 0.006318307 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30133 NET REACTION COORDINATE UP TO THIS POINT = 1.37484 # 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 0.085889 -1.595958 1.205080 2 6 0 -0.651245 -1.517210 -0.022368 3 6 0 -1.612295 -0.377702 -0.171298 4 6 0 -1.107149 0.909636 0.377848 5 6 0 0.187672 0.813110 1.088858 6 6 0 0.514319 -0.407213 1.748797 7 1 0 -3.489898 0.283123 -0.938156 8 1 0 0.406559 -2.557762 1.588222 9 1 0 -0.878711 -2.436302 -0.572169 10 6 0 -2.786271 -0.526345 -0.794799 11 6 0 -1.735041 2.080216 0.198762 12 1 0 0.573280 1.744022 1.510756 13 1 0 1.197355 -0.388724 2.599369 14 1 0 -1.372592 3.015423 0.597130 15 16 0 1.330020 0.403963 -0.735864 16 8 0 2.712209 0.496642 -0.357099 17 8 0 0.548604 -0.861867 -1.099878 18 1 0 -2.660237 2.186497 -0.346302 19 1 0 -3.132728 -1.465307 -1.202926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433944 0.000000 3 C 2.502477 1.498090 0.000000 4 C 2.895799 2.501520 1.487942 0.000000 5 C 2.414017 2.714590 2.499182 1.480342 0.000000 6 C 1.375608 2.393253 2.865331 2.498549 1.425274 7 H 4.572817 3.483937 2.133109 2.793184 4.232516 8 H 1.083833 2.189908 3.453164 3.972300 3.414683 9 H 2.189804 1.094875 2.221863 3.485687 3.801955 10 C 3.659629 2.477256 1.337560 2.501318 3.766516 11 C 4.224064 3.763640 2.488649 1.340365 2.468735 12 H 3.389168 3.805990 3.479620 2.191693 1.092377 13 H 2.153326 3.400633 3.945991 3.454219 2.178419 14 H 4.874588 4.631294 3.487297 2.133749 2.743429 15 S 3.052017 2.850506 3.096280 2.726875 2.191339 16 O 3.703638 3.934522 4.415918 3.911292 2.926470 17 O 2.462889 1.740729 2.401283 2.839615 2.779637 18 H 4.924933 4.225923 2.775595 2.137020 3.472242 19 H 4.021822 2.748485 2.135148 3.498882 4.633413 6 7 8 9 10 6 C 0.000000 7 H 4.871348 0.000000 8 H 2.159227 5.443858 0.000000 9 H 3.382990 3.787811 2.516736 0.000000 10 C 4.168689 1.082073 4.472091 2.708557 0.000000 11 C 3.694527 2.757109 5.294138 4.661177 2.981008 12 H 2.165168 4.963951 4.305711 4.891008 4.664411 13 H 1.091033 5.910651 2.520417 4.308280 5.235321 14 H 4.074458 3.782268 5.933636 5.597542 4.059566 15 S 2.738049 4.825674 3.876335 3.601720 4.220520 16 O 3.175290 6.232924 4.292981 4.641457 5.609934 17 O 2.884932 4.200792 3.181528 2.189646 3.365566 18 H 4.603757 2.159042 5.971233 4.959347 2.752553 19 H 4.809697 1.804073 4.637943 2.534023 1.080856 11 12 13 14 15 11 C 0.000000 12 H 2.676322 0.000000 13 H 4.523000 2.474501 0.000000 14 H 1.079203 2.497516 4.711879 0.000000 15 S 3.616344 2.723181 3.430704 3.987569 0.000000 16 O 4.753390 3.101589 3.437929 4.892893 1.436140 17 O 3.944281 3.688723 3.785389 4.648033 1.531483 18 H 1.079064 3.755007 5.494521 1.798670 4.387635 19 H 4.060664 5.603424 5.862260 5.139574 4.860908 16 17 18 19 16 O 0.000000 17 O 2.660536 0.000000 18 H 5.631954 4.489662 0.000000 19 H 6.223179 3.731885 3.780572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5811383 0.9553165 0.8634699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8283571329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000197 0.000002 0.000134 Rot= 1.000000 0.000010 0.000045 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.148784260244E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-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=1.38D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.32D-05 Max=2.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.41D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.23D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.39D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.17D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003703425 0.002085049 0.002447198 2 6 0.018467047 0.010176824 -0.019603530 3 6 -0.000324164 0.001103244 -0.000757846 4 6 -0.000177303 0.000693190 -0.000082367 5 6 0.010025853 -0.000221553 -0.016266128 6 6 0.000678292 -0.004373067 0.000749534 7 1 -0.000245299 -0.000206072 0.000426373 8 1 -0.001405817 -0.000124911 0.000520870 9 1 0.000653082 0.000286376 -0.000507841 10 6 -0.000240339 -0.000782187 0.000962372 11 6 -0.000370008 0.000360644 0.000859135 12 1 0.000320365 -0.000212312 -0.000397345 13 1 -0.001094043 0.000337922 0.000809045 14 1 0.000058334 0.000061959 -0.000064734 15 16 -0.009359286 0.009165106 0.013259199 16 8 -0.001054632 -0.002188362 0.002743332 17 8 -0.019609987 -0.016134343 0.014751579 18 1 -0.000170332 0.000000041 0.000273933 19 1 0.000144813 -0.000027547 -0.000122780 ------------------------------------------------------------------- Cartesian Forces: Max 0.019609987 RMS 0.006585882 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 = 0.000006818 at pt 27 Maximum DWI gradient std dev = 0.005287010 at pt 25 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 = 0.30136 NET REACTION COORDINATE UP TO THIS POINT = 1.67620 # 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 0.089546 -1.593748 1.207534 2 6 0 -0.632761 -1.506999 -0.041981 3 6 0 -1.612617 -0.376609 -0.172032 4 6 0 -1.107310 0.910300 0.377708 5 6 0 0.197855 0.812863 1.072397 6 6 0 0.514937 -0.411615 1.749530 7 1 0 -3.492987 0.280695 -0.933009 8 1 0 0.389563 -2.559992 1.594814 9 1 0 -0.871340 -2.433083 -0.578062 10 6 0 -2.786524 -0.527155 -0.793788 11 6 0 -1.735395 2.080580 0.199668 12 1 0 0.577338 1.741634 1.505700 13 1 0 1.184386 -0.384553 2.609902 14 1 0 -1.371818 3.016142 0.596250 15 16 0 1.326427 0.407583 -0.730748 16 8 0 2.711439 0.494909 -0.355051 17 8 0 0.533992 -0.874221 -1.089045 18 1 0 -2.662288 2.186450 -0.342774 19 1 0 -3.130979 -1.465732 -1.204427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445870 0.000000 3 C 2.506389 1.501602 0.000000 4 C 2.896779 2.498933 1.487846 0.000000 5 C 2.412834 2.704352 2.498251 1.481736 0.000000 6 C 1.368268 2.393030 2.867074 2.502207 1.434711 7 H 4.574932 3.488649 2.132352 2.793893 4.234049 8 H 1.083339 2.198417 3.449294 3.970503 3.418452 9 H 2.194570 1.096328 2.223383 3.485310 3.795175 10 C 3.662607 2.482741 1.336901 2.501688 3.766273 11 C 4.224558 3.760973 2.488175 1.340054 2.471077 12 H 3.384024 3.796482 3.478167 2.191237 1.092875 13 H 2.151154 3.405054 3.944927 3.451261 2.184255 14 H 4.874458 4.627347 3.486976 2.133611 2.746822 15 S 3.048301 2.824614 3.092750 2.721117 2.165469 16 O 3.698444 3.910157 4.414805 3.910541 2.908059 17 O 2.447351 1.690581 2.386726 2.833682 2.762439 18 H 4.926047 4.225046 2.774930 2.136729 3.474172 19 H 4.025633 2.755735 2.134818 3.499131 4.632176 6 7 8 9 10 6 C 0.000000 7 H 4.872244 0.000000 8 H 2.157586 5.434481 0.000000 9 H 3.380205 3.789935 2.515427 0.000000 10 C 4.169109 1.082171 4.463785 2.710540 0.000000 11 C 3.698257 2.758926 5.291199 4.660966 2.981965 12 H 2.167909 4.964795 4.306644 4.885591 4.663756 13 H 1.090474 5.905302 2.528771 4.311102 5.231976 14 H 4.079144 3.784265 5.932357 5.596743 4.060610 15 S 2.735212 4.825325 3.884900 3.594840 4.218303 16 O 3.174220 6.234968 4.304126 4.632405 5.609342 17 O 2.876087 4.192223 3.172661 2.160118 3.351635 18 H 4.606782 2.161097 5.966301 4.960135 2.753634 19 H 4.809338 1.804086 4.628971 2.536546 1.080833 11 12 13 14 15 11 C 0.000000 12 H 2.677562 0.000000 13 H 4.517879 2.471526 0.000000 14 H 1.079232 2.500136 4.706772 0.000000 15 S 3.611004 2.709710 3.436219 3.980707 0.000000 16 O 4.753567 3.093720 3.449100 4.892298 1.437718 17 O 3.942302 3.684736 3.787479 4.648360 1.548984 18 H 1.079158 3.756314 5.488648 1.798740 4.384603 19 H 4.061461 5.602107 5.860071 5.140455 4.858204 16 17 18 19 16 O 0.000000 17 O 2.674798 0.000000 18 H 5.633685 4.487853 0.000000 19 H 6.220885 3.714190 3.781607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5852075 0.9584814 0.8647759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.0729309998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000224 0.000002 0.000144 Rot= 1.000000 0.000016 0.000046 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581318889743E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.82D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=5.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.91D-05 Max=5.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.23D-06 Max=3.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.33D-07 Max=5.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.88D-08 Max=9.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.19D-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 0.003881773 0.002088565 0.002393842 2 6 0.021262179 0.011670121 -0.022182330 3 6 -0.000326271 0.001227001 -0.000849342 4 6 -0.000179130 0.000745140 -0.000290459 5 6 0.012045504 -0.000521395 -0.019123168 6 6 0.000869999 -0.004419544 0.001033804 7 1 -0.000305862 -0.000261594 0.000519337 8 1 -0.001738112 -0.000143651 0.000603018 9 1 0.000677077 0.000329214 -0.000519119 10 6 -0.000325035 -0.000963471 0.001238976 11 6 -0.000370581 0.000420667 0.001136044 12 1 0.000437472 -0.000244149 -0.000548378 13 1 -0.001359902 0.000436007 0.000996544 14 1 0.000085328 0.000078815 -0.000096415 15 16 -0.011334658 0.011756175 0.016229653 16 8 -0.001242687 -0.002856415 0.003152323 17 8 -0.022040102 -0.019291957 0.016082055 18 1 -0.000219451 -0.000012327 0.000369820 19 1 0.000182458 -0.000037201 -0.000146206 ------------------------------------------------------------------- Cartesian Forces: Max 0.022182330 RMS 0.007631779 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 = 0.000009360 at pt 28 Maximum DWI gradient std dev = 0.004567616 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30136 NET REACTION COORDINATE UP TO THIS POINT = 1.97756 # 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 0.092816 -1.591832 1.209547 2 6 0 -0.614384 -1.496908 -0.061107 3 6 0 -1.612858 -0.375553 -0.172777 4 6 0 -1.107407 0.910932 0.377353 5 6 0 0.208559 0.812344 1.055515 6 6 0 0.515632 -0.415397 1.750387 7 1 0 -3.496361 0.277914 -0.927425 8 1 0 0.371215 -2.562111 1.601398 9 1 0 -0.864724 -2.429844 -0.583280 10 6 0 -2.786807 -0.528041 -0.792627 11 6 0 -1.735688 2.080948 0.200745 12 1 0 0.582308 1.739219 1.499459 13 1 0 1.170178 -0.379836 2.621024 14 1 0 -1.370816 3.016973 0.595138 15 16 0 1.322598 0.411615 -0.725289 16 8 0 2.710584 0.492906 -0.352965 17 8 0 0.519891 -0.886986 -1.078880 18 1 0 -2.664673 2.186254 -0.338540 19 1 0 -3.129003 -1.466216 -1.205982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457293 0.000000 3 C 2.509877 1.505610 0.000000 4 C 2.897742 2.496600 1.487671 0.000000 5 C 2.411883 2.693831 2.497471 1.483709 0.000000 6 C 1.362087 2.393348 2.868906 2.505719 1.443775 7 H 4.576548 3.493750 2.131688 2.794683 4.236048 8 H 1.082818 2.206804 3.444602 3.968203 3.422191 9 H 2.198494 1.098045 2.224484 3.484608 3.788056 10 C 3.665048 2.488623 1.336271 2.501975 3.766229 11 C 4.224975 3.758583 2.487770 1.339725 2.473881 12 H 3.379283 3.786814 3.476693 2.190964 1.093560 13 H 2.149863 3.409742 3.943430 3.447831 2.190165 14 H 4.874505 4.623632 3.486762 2.133594 2.750775 15 S 3.044627 2.799196 3.088982 2.714786 2.138441 16 O 3.693276 3.885866 4.413484 3.909624 2.888941 17 O 2.432303 1.641477 2.373016 2.828643 2.745959 18 H 4.926891 4.224493 2.774283 2.136358 3.476562 19 H 4.028731 2.763148 2.134421 3.499233 4.630932 6 7 8 9 10 6 C 0.000000 7 H 4.873135 0.000000 8 H 2.156719 5.423913 0.000000 9 H 3.377777 3.791556 2.513535 0.000000 10 C 4.169617 1.082220 4.454425 2.712025 0.000000 11 C 3.701562 2.761099 5.287614 4.660527 2.983029 12 H 2.170203 4.965956 4.307714 4.879835 4.663160 13 H 1.089819 5.899213 2.537775 4.314038 5.228069 14 H 4.083436 3.786632 5.930717 5.595767 4.061778 15 S 2.732054 4.825049 3.893796 3.588654 4.216005 16 O 3.172841 6.237178 4.315705 4.623672 5.608649 17 O 2.868304 4.184520 3.164180 2.131476 3.338418 18 H 4.609397 2.163389 5.960449 4.960652 2.754724 19 H 4.809127 1.804033 4.618863 2.538364 1.080802 11 12 13 14 15 11 C 0.000000 12 H 2.678907 0.000000 13 H 4.511903 2.468582 0.000000 14 H 1.079269 2.503027 4.700976 0.000000 15 S 3.605180 2.694451 3.442011 3.973147 0.000000 16 O 4.753714 3.084530 3.461089 4.891588 1.439353 17 O 3.941282 3.680854 3.790695 4.649517 1.567077 18 H 1.079320 3.757788 5.481781 1.798865 4.381467 19 H 4.062337 5.600720 5.857402 5.141424 4.855313 16 17 18 19 16 O 0.000000 17 O 2.688902 0.000000 18 H 5.635692 4.487132 0.000000 19 H 6.218245 3.696767 3.782670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5891803 0.9616594 0.8660271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3164170416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000252 0.000003 0.000154 Rot= 1.000000 0.000023 0.000046 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.105579262830E-01 A.U. after 15 cycles NFock= 14 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=1.35D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.55D-03 Max=5.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=3.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=5.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.81D-08 Max=1.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.70D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003598510 0.001908876 0.001977009 2 6 0.021946355 0.011948498 -0.022478788 3 6 -0.000187262 0.001264785 -0.000928388 4 6 -0.000037604 0.000750689 -0.000606979 5 6 0.013379935 -0.000914802 -0.020727025 6 6 0.000965958 -0.003895020 0.001162869 7 1 -0.000357668 -0.000315740 0.000604091 8 1 -0.001971913 -0.000130455 0.000630561 9 1 0.000634710 0.000343410 -0.000482620 10 6 -0.000372547 -0.001140227 0.001524774 11 6 -0.000311012 0.000453232 0.001447480 12 1 0.000568360 -0.000257581 -0.000718313 13 1 -0.001565959 0.000519073 0.001106092 14 1 0.000115878 0.000092635 -0.000126686 15 16 -0.012865462 0.013773358 0.018267503 16 8 -0.001540779 -0.003525314 0.003439362 17 8 -0.021950880 -0.020796932 0.015589942 18 1 -0.000267498 -0.000029515 0.000480023 19 1 0.000218876 -0.000048969 -0.000160907 ------------------------------------------------------------------- Cartesian Forces: Max 0.022478788 RMS 0.008024741 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 = 0.000010510 at pt 19 Maximum DWI gradient std dev = 0.004178865 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 = 0.30134 NET REACTION COORDINATE UP TO THIS POINT = 2.27889 # 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 0.095652 -1.590128 1.211084 2 6 0 -0.596402 -1.487142 -0.079478 3 6 0 -1.612929 -0.374504 -0.173583 4 6 0 -1.107318 0.911553 0.376689 5 6 0 0.220059 0.811470 1.037844 6 6 0 0.516354 -0.418518 1.751265 7 1 0 -3.500176 0.274611 -0.921069 8 1 0 0.351175 -2.564013 1.608052 9 1 0 -0.858857 -2.426634 -0.587878 10 6 0 -2.787111 -0.529071 -0.791225 11 6 0 -1.735903 2.081323 0.202097 12 1 0 0.588604 1.736757 1.491504 13 1 0 1.154335 -0.374395 2.632822 14 1 0 -1.369487 3.017934 0.593760 15 16 0 1.318370 0.416177 -0.719358 16 8 0 2.709507 0.490485 -0.350739 17 8 0 0.506695 -0.900113 -1.069618 18 1 0 -2.667550 2.185871 -0.333166 19 1 0 -3.126688 -1.466824 -1.207616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468024 0.000000 3 C 2.512826 1.510016 0.000000 4 C 2.898580 2.494567 1.487409 0.000000 5 C 2.411050 2.683027 2.496785 1.486295 0.000000 6 C 1.357002 2.394119 2.870684 2.508957 1.452457 7 H 4.577478 3.499137 2.131147 2.795646 4.238597 8 H 1.082278 2.214793 3.438877 3.965226 3.425815 9 H 2.201611 1.099998 2.225196 3.483621 3.780521 10 C 3.666798 2.494733 1.335693 2.502224 3.766379 11 C 4.225186 3.756553 2.487438 1.339389 2.477254 12 H 3.374878 3.777003 3.475153 2.190873 1.094436 13 H 2.149454 3.414653 3.941277 3.443672 2.196157 14 H 4.874624 4.620241 3.486649 2.133704 2.755423 15 S 3.040872 2.774602 3.084730 2.707522 2.109573 16 O 3.687884 3.861817 4.411695 3.908274 2.868545 17 O 2.417991 1.594303 2.360497 2.824707 2.730031 18 H 4.927287 4.224339 2.773664 2.135908 3.479501 19 H 4.030978 2.770461 2.133975 3.499222 4.629625 6 7 8 9 10 6 C 0.000000 7 H 4.873840 0.000000 8 H 2.156604 5.411759 0.000000 9 H 3.375696 3.792665 2.511007 0.000000 10 C 4.170055 1.082232 4.443687 2.712979 0.000000 11 C 3.704293 2.763760 5.283157 4.659929 2.984273 12 H 2.172074 4.967545 4.308895 4.873683 4.662647 13 H 1.089086 5.892014 2.547478 4.317121 5.223315 14 H 4.087227 3.789507 5.928541 5.594670 4.063137 15 S 2.728355 4.824843 3.903053 3.583179 4.213506 16 O 3.170904 6.239555 4.327650 4.615089 5.607703 17 O 2.861714 4.178164 3.156369 2.104061 3.326309 18 H 4.611392 2.166058 5.953353 4.960992 2.755907 19 H 4.808916 1.803940 4.607313 2.539363 1.080775 11 12 13 14 15 11 C 0.000000 12 H 2.680416 0.000000 13 H 4.504715 2.465689 0.000000 14 H 1.079306 2.506289 4.694183 0.000000 15 S 3.598663 2.676639 3.448045 3.964593 0.000000 16 O 4.753742 3.073317 3.473934 4.890631 1.441064 17 O 3.941505 3.676837 3.795244 4.651664 1.585596 18 H 1.079538 3.759476 5.473468 1.799024 4.378187 19 H 4.063363 5.599247 5.854017 5.142545 4.852074 16 17 18 19 16 O 0.000000 17 O 2.702394 0.000000 18 H 5.638030 4.487926 0.000000 19 H 6.215020 3.679901 3.783867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5931288 0.9649236 0.8672515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5617978387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000284 0.000003 0.000167 Rot= 1.000000 0.000031 0.000045 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153060574938E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.50D-03 Max=5.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.61D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.48D-06 Max=3.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.00D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=9.61D-08 Max=6.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.90D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-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 0.002926753 0.001656236 0.001376460 2 6 0.020248256 0.010864744 -0.020423937 3 6 0.000072681 0.001225191 -0.000988745 4 6 0.000277512 0.000721381 -0.001007144 5 6 0.013923962 -0.001332546 -0.021044169 6 6 0.000920927 -0.002976701 0.001067049 7 1 -0.000393988 -0.000363349 0.000673097 8 1 -0.002077971 -0.000082705 0.000611523 9 1 0.000529075 0.000317830 -0.000402605 10 6 -0.000380579 -0.001309472 0.001807326 11 6 -0.000194251 0.000447498 0.001784547 12 1 0.000696639 -0.000250960 -0.000883850 13 1 -0.001691195 0.000579785 0.001118922 14 1 0.000148859 0.000100529 -0.000150301 15 16 -0.013846999 0.015124825 0.019219485 16 8 -0.001940893 -0.004182695 0.003599447 17 8 -0.019156638 -0.020427560 0.013203754 18 1 -0.000310383 -0.000048930 0.000600849 19 1 0.000248231 -0.000063101 -0.000161708 ------------------------------------------------------------------- Cartesian Forces: Max 0.021044169 RMS 0.007740813 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= -0.0012932610 Current lowest Hessian eigenvalue = 0.0001639835 Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010625 at pt 19 Maximum DWI gradient std dev = 0.004519186 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30127 NET REACTION COORDINATE UP TO THIS POINT = 2.58017 # 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 0.097956 -1.588526 1.212172 2 6 0 -0.579383 -1.478080 -0.096651 3 6 0 -1.612728 -0.373438 -0.174505 4 6 0 -1.106855 0.912194 0.375567 5 6 0 0.232706 0.810154 1.018876 6 6 0 0.517029 -0.420935 1.752020 7 1 0 -3.504617 0.270562 -0.913533 8 1 0 0.329010 -2.565522 1.614982 9 1 0 -0.853918 -2.423638 -0.591785 10 6 0 -2.787435 -0.530340 -0.789444 11 6 0 -1.736002 2.081703 0.203890 12 1 0 0.596758 1.734231 1.481174 13 1 0 1.136316 -0.367954 2.645364 14 1 0 -1.367661 3.019044 0.592073 15 16 0 1.313532 0.421496 -0.712772 16 8 0 2.708036 0.487401 -0.348242 17 8 0 0.495087 -0.913538 -1.061741 18 1 0 -2.671144 2.185245 -0.325983 19 1 0 -3.123915 -1.467655 -1.209294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477838 0.000000 3 C 2.515104 1.514627 0.000000 4 C 2.899151 2.492915 1.487056 0.000000 5 C 2.410225 2.672060 2.496132 1.489525 0.000000 6 C 1.352896 2.395258 2.872215 2.511744 1.460794 7 H 4.577484 3.504574 2.130762 2.796915 4.241810 8 H 1.081741 2.222025 3.431885 3.961359 3.429257 9 H 2.204027 1.102092 2.225587 3.482459 3.772585 10 C 3.667656 2.500733 1.335181 2.502499 3.766723 11 C 4.224998 3.755016 2.487186 1.339048 2.481300 12 H 3.370738 3.767198 3.473524 2.190984 1.095523 13 H 2.149890 3.419744 3.938138 3.438397 2.202251 14 H 4.874654 4.617342 3.486636 2.133943 2.760893 15 S 3.036975 2.751567 3.079715 2.698803 2.077943 16 O 3.681967 3.838429 4.409107 3.906116 2.846127 17 O 2.404995 1.550675 2.349847 2.822298 2.714576 18 H 4.926984 4.224690 2.773094 2.135376 3.483083 19 H 4.032190 2.777179 2.133491 3.499141 4.628181 6 7 8 9 10 6 C 0.000000 7 H 4.874113 0.000000 8 H 2.157171 5.397541 0.000000 9 H 3.373980 3.793210 2.507841 0.000000 10 C 4.170191 1.082216 4.431191 2.713326 0.000000 11 C 3.706218 2.767104 5.277514 4.659321 2.985799 12 H 2.173581 4.969731 4.310159 4.867186 4.662269 13 H 1.088295 5.883172 2.557877 4.320417 5.217289 14 H 4.090353 3.793097 5.925573 5.593589 4.064785 15 S 2.723840 4.824691 3.912799 3.578724 4.210677 16 O 3.168073 6.242086 4.339857 4.606624 5.606305 17 O 2.856639 4.173930 3.149838 2.078720 3.316013 18 H 4.612452 2.169310 5.944582 4.961327 2.757304 19 H 4.808479 1.803831 4.593967 2.539312 1.080764 11 12 13 14 15 11 C 0.000000 12 H 2.682155 0.000000 13 H 4.495756 2.462853 0.000000 14 H 1.079338 2.510017 4.685900 0.000000 15 S 3.591130 2.655266 3.454231 3.954576 0.000000 16 O 4.753537 3.059222 3.487637 4.889244 1.442868 17 O 3.943481 3.672524 3.801508 4.655119 1.604352 18 H 1.079804 3.761437 5.463010 1.799199 4.374706 19 H 4.064644 5.597686 5.849555 5.143911 4.848335 16 17 18 19 16 O 0.000000 17 O 2.714563 0.000000 18 H 5.640810 4.490970 0.000000 19 H 6.210902 3.664150 3.785356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5970924 0.9683511 0.8684700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8086544420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000325 0.000003 0.000188 Rot= 1.000000 0.000042 0.000041 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196631497838E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=5.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.14D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=3.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=9.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.81D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.91D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.01D-09 Max=2.72D-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 0.001957111 0.001408080 0.000804784 2 6 0.016325675 0.008509231 -0.016362740 3 6 0.000406415 0.001112501 -0.001021540 4 6 0.000762270 0.000668491 -0.001459960 5 6 0.013580082 -0.001667949 -0.020066974 6 6 0.000715924 -0.001859048 0.000725737 7 1 -0.000406344 -0.000397507 0.000713639 8 1 -0.002032294 -0.000002057 0.000561767 9 1 0.000370700 0.000247558 -0.000287270 10 6 -0.000354411 -0.001457907 0.002071080 11 6 -0.000023912 0.000393646 0.002135943 12 1 0.000797535 -0.000223253 -0.001009836 13 1 -0.001713389 0.000611301 0.001021793 14 1 0.000182461 0.000099438 -0.000160972 15 16 -0.014132437 0.015782360 0.018909191 16 8 -0.002399566 -0.004808534 0.003646272 17 8 -0.013956757 -0.018269260 0.009195068 18 1 -0.000341693 -0.000067524 0.000725026 19 1 0.000262630 -0.000079567 -0.000141008 ------------------------------------------------------------------- Cartesian Forces: Max 0.020066974 RMS 0.006880503 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 = 0.000009709 at pt 29 Maximum DWI gradient std dev = 0.005431152 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30110 NET REACTION COORDINATE UP TO THIS POINT = 2.88127 # 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 0.099484 -1.586893 1.212901 2 6 0 -0.564329 -1.470393 -0.111865 3 6 0 -1.612104 -0.372346 -0.175617 4 6 0 -1.105712 0.912886 0.373729 5 6 0 0.246813 0.808333 0.998155 6 6 0 0.517519 -0.422521 1.752417 7 1 0 -3.509863 0.265479 -0.904353 8 1 0 0.304437 -2.566320 1.622564 9 1 0 -0.850307 -2.421232 -0.594771 10 6 0 -2.787779 -0.531986 -0.787065 11 6 0 -1.735904 2.082064 0.206403 12 1 0 0.607371 1.731682 1.467759 13 1 0 1.115628 -0.360147 2.658488 14 1 0 -1.365054 3.020299 0.590082 15 16 0 1.307843 0.427922 -0.705385 16 8 0 2.705924 0.483255 -0.345277 17 8 0 0.486244 -0.927101 -1.056073 18 1 0 -2.675765 2.184297 -0.315947 19 1 0 -3.120593 -1.468876 -1.210821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486346 0.000000 3 C 2.516474 1.519080 0.000000 4 C 2.899241 2.491770 1.486619 0.000000 5 C 2.409342 2.661332 2.495460 1.493373 0.000000 6 C 1.349665 2.396660 2.873175 2.513756 1.468739 7 H 4.576181 3.509624 2.130579 2.798673 4.245803 8 H 1.081252 2.228016 3.423464 3.956385 3.432417 9 H 2.205878 1.104117 2.225748 3.481316 3.764462 10 C 3.667285 2.506040 1.334752 2.502887 3.767255 11 C 4.224090 3.754176 2.487045 1.338700 2.486047 12 H 3.366875 3.757842 3.471843 2.191343 1.096861 13 H 2.151088 3.424874 3.933551 3.431484 2.208368 14 H 4.874320 4.615215 3.486743 2.134305 2.767207 15 S 3.033057 2.731463 3.073626 2.687922 2.042681 16 O 3.675182 3.816513 4.405247 3.902579 2.820942 17 O 2.394401 1.513406 2.342225 2.822093 2.699798 18 H 4.925572 4.225704 2.772632 2.134761 3.487349 19 H 4.032028 2.782479 2.132970 3.499047 4.626519 6 7 8 9 10 6 C 0.000000 7 H 4.873559 0.000000 8 H 2.158272 5.380825 0.000000 9 H 3.372697 3.793085 2.504208 0.000000 10 C 4.169646 1.082180 4.416631 2.712936 0.000000 11 C 3.706889 2.771405 5.270292 4.658952 2.987754 12 H 2.174786 4.972754 4.311444 4.860612 4.662131 13 H 1.087469 5.872002 2.568729 4.323964 5.209410 14 H 4.092446 3.797706 5.921447 5.592772 4.066867 15 S 2.718208 4.824548 3.923219 3.575965 4.207400 16 O 3.163837 6.244677 4.351946 4.598376 5.604164 17 O 2.853629 4.173025 3.145662 2.057085 3.308732 18 H 4.612016 2.173431 5.933615 4.961948 2.759110 19 H 4.807442 1.803730 4.578568 2.537852 1.080786 11 12 13 14 15 11 C 0.000000 12 H 2.684162 0.000000 13 H 4.484233 2.460062 0.000000 14 H 1.079364 2.514222 4.675415 0.000000 15 S 3.582169 2.629260 3.460294 3.942466 0.000000 16 O 4.752933 3.041315 3.501852 4.887162 1.444773 17 O 3.948019 3.667905 3.809924 4.660375 1.622989 18 H 1.080111 3.763702 5.449414 1.799375 4.371000 19 H 4.066332 5.596077 5.843492 5.145664 4.844001 16 17 18 19 16 O 0.000000 17 O 2.724208 0.000000 18 H 5.644198 4.497430 0.000000 19 H 6.205503 3.650580 3.787393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6010376 0.9720111 0.8696961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0510276457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000373 -0.000001 0.000223 Rot= 1.000000 0.000057 0.000033 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233427345603E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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=9.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=3.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.97D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=3.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.99D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.20D-07 Max=3.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.17D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.86D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000787193 0.001201655 0.000439581 2 6 0.011067227 0.005379247 -0.011237477 3 6 0.000758840 0.000918847 -0.001030165 4 6 0.001352246 0.000599580 -0.001920073 5 6 0.012233199 -0.001778720 -0.017750053 6 6 0.000361732 -0.000725587 0.000178473 7 1 -0.000384993 -0.000409013 0.000709493 8 1 -0.001820717 0.000101704 0.000499454 9 1 0.000191354 0.000145333 -0.000157022 10 6 -0.000305233 -0.001560162 0.002294545 11 6 0.000189542 0.000288884 0.002479495 12 1 0.000835073 -0.000173445 -0.001046600 13 1 -0.001606217 0.000605146 0.000810688 14 1 0.000212623 0.000086276 -0.000150110 15 16 -0.013530076 0.015676234 0.017088112 16 8 -0.002830776 -0.005364743 0.003596863 17 8 -0.007411968 -0.014812287 0.004446206 18 1 -0.000350903 -0.000081173 0.000837886 19 1 0.000251857 -0.000097774 -0.000089299 ------------------------------------------------------------------- Cartesian Forces: Max 0.017750053 RMS 0.005691612 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 = 0.000007699 at pt 33 Maximum DWI gradient std dev = 0.006751191 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30070 NET REACTION COORDINATE UP TO THIS POINT = 3.18197 # 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 0.099728 -1.585092 1.213467 2 6 0 -0.552495 -1.464978 -0.124169 3 6 0 -1.610838 -0.371292 -0.177041 4 6 0 -1.103475 0.913652 0.370810 5 6 0 0.262145 0.806125 0.975964 6 6 0 0.517572 -0.423028 1.752091 7 1 0 -3.515901 0.259162 -0.893244 8 1 0 0.278021 -2.565873 1.631253 9 1 0 -0.848448 -2.419923 -0.596562 10 6 0 -2.788140 -0.534167 -0.783784 11 6 0 -1.735471 2.082353 0.210034 12 1 0 0.620589 1.729325 1.451193 13 1 0 1.092584 -0.350741 2.671296 14 1 0 -1.361308 3.021608 0.588028 15 16 0 1.301195 0.435787 -0.697394 16 8 0 2.702879 0.477482 -0.341612 17 8 0 0.481736 -0.940413 -1.053552 18 1 0 -2.681673 2.182984 -0.301760 19 1 0 -3.116838 -1.470746 -1.211604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493015 0.000000 3 C 2.516517 1.522838 0.000000 4 C 2.898532 2.491278 1.486148 0.000000 5 C 2.408465 2.651762 2.494753 1.497562 0.000000 6 C 1.347257 2.398135 2.873039 2.514447 1.475952 7 H 4.572994 3.513675 2.130653 2.801069 4.250498 8 H 1.080863 2.232315 3.413781 3.950232 3.435116 9 H 2.207303 1.105741 2.225787 3.480455 3.756812 10 C 3.665138 2.509903 1.334431 2.503470 3.767935 11 C 4.221965 3.754289 2.487113 1.338331 2.491159 12 H 3.363506 3.749862 3.470303 2.192019 1.098464 13 H 2.152824 3.429641 3.927078 3.422514 2.214073 14 H 4.873139 4.614202 3.487028 2.134747 2.773889 15 S 3.029665 2.716185 3.066281 2.674295 2.004222 16 O 3.667271 3.797089 4.399506 3.896937 2.793062 17 O 2.387659 1.486120 2.339024 2.824757 2.686550 18 H 4.922449 4.227596 2.772466 2.134072 3.492046 19 H 4.029931 2.785392 2.132407 3.499002 4.624621 6 7 8 9 10 6 C 0.000000 7 H 4.871558 0.000000 8 H 2.159576 5.361692 0.000000 9 H 3.371909 3.792205 2.500678 0.000000 10 C 4.167823 1.082122 4.400179 2.711740 0.000000 11 C 3.705547 2.776901 5.261180 4.659174 2.990312 12 H 2.175725 4.976777 4.312598 4.854651 4.662398 13 H 1.086648 5.857991 2.579150 4.327588 5.199158 14 H 4.092769 3.803622 5.915713 5.592543 4.069552 15 S 2.711384 4.824310 3.934393 3.575782 4.203681 16 O 3.157542 6.247013 4.362813 4.590411 5.600914 17 O 2.853174 4.176814 3.145123 2.041367 3.306039 18 H 4.609206 2.178734 5.920132 4.963303 2.761628 19 H 4.805220 1.803658 4.561382 2.534721 1.080857 11 12 13 14 15 11 C 0.000000 12 H 2.686284 0.000000 13 H 4.469413 2.457256 0.000000 14 H 1.079387 2.518525 4.662010 0.000000 15 S 3.571547 2.598633 3.465577 3.927812 0.000000 16 O 4.751723 3.019469 3.515198 4.884099 1.446733 17 O 3.955979 3.663404 3.820385 4.667891 1.640820 18 H 1.080444 3.766111 5.431744 1.799549 4.367203 19 H 4.068629 5.594578 5.835286 5.147990 4.839246 16 17 18 19 16 O 0.000000 17 O 2.729608 0.000000 18 H 5.648339 4.508653 0.000000 19 H 6.198515 3.640875 3.790373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6047785 0.9759118 0.8709377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2764949213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000415 -0.000005 0.000279 Rot= 1.000000 0.000073 0.000016 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262509471041E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-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=9.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.10D-05 Max=4.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.33D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=7.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.16D-08 Max=5.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.38D-08 Max=9.70D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.73D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000413474 0.001059535 0.000340425 2 6 0.006241362 0.002480378 -0.006653658 3 6 0.001077345 0.000642944 -0.001050419 4 6 0.001862681 0.000517708 -0.002293415 5 6 0.009861647 -0.001510854 -0.014148433 6 6 -0.000085695 0.000227202 -0.000431299 7 1 -0.000324719 -0.000388359 0.000651312 8 1 -0.001470287 0.000199890 0.000436395 9 1 0.000054125 0.000047380 -0.000054186 10 6 -0.000242802 -0.001587296 0.002449036 11 6 0.000405520 0.000154631 0.002762192 12 1 0.000766643 -0.000104059 -0.000940384 13 1 -0.001354587 0.000551868 0.000518932 14 1 0.000229980 0.000059640 -0.000106659 15 16 -0.011891731 0.014658498 0.013588343 16 8 -0.003102430 -0.005782472 0.003453198 17 8 -0.001497433 -0.011027294 0.000570423 18 1 -0.000323022 -0.000083034 0.000909807 19 1 0.000206879 -0.000116307 -0.000001609 ------------------------------------------------------------------- Cartesian Forces: Max 0.014658498 RMS 0.004485715 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 = 0.000005030 at pt 33 Maximum DWI gradient std dev = 0.007520477 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30023 NET REACTION COORDINATE UP TO THIS POINT = 3.48220 # 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 0.098038 -1.582956 1.214136 2 6 0 -0.544116 -1.462206 -0.133473 3 6 0 -1.608643 -0.370430 -0.179009 4 6 0 -1.099893 0.914480 0.366499 5 6 0 0.277342 0.804098 0.954094 6 6 0 0.516834 -0.422216 1.750705 7 1 0 -3.522305 0.251727 -0.880340 8 1 0 0.251389 -2.563635 1.641255 9 1 0 -0.847959 -2.419962 -0.597426 10 6 0 -2.788498 -0.537022 -0.779274 11 6 0 -1.734567 2.082524 0.215212 12 1 0 0.635102 1.727649 1.433259 13 1 0 1.069051 -0.340075 2.682080 14 1 0 -1.356224 3.022709 0.586760 15 16 0 1.293876 0.445114 -0.689742 16 8 0 2.698704 0.469453 -0.337060 17 8 0 0.482448 -0.953084 -1.054170 18 1 0 -2.688741 2.181499 -0.282594 19 1 0 -3.113222 -1.473590 -1.210442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497661 0.000000 3 C 2.514723 1.525538 0.000000 4 C 2.896673 2.491485 1.485732 0.000000 5 C 2.407862 2.644566 2.494069 1.501409 0.000000 6 C 1.345590 2.399441 2.871259 2.513283 1.481820 7 H 4.567250 3.516389 2.130973 2.803913 4.255300 8 H 1.080592 2.235091 3.403414 3.943127 3.437221 9 H 2.208448 1.106738 2.225824 3.480104 3.750744 10 C 3.660567 2.512026 1.334214 2.504204 3.768626 11 C 4.218060 3.755511 2.487619 1.337918 2.495616 12 H 3.361035 3.744379 3.469256 2.193041 1.100244 13 H 2.154642 3.433486 3.918776 3.411766 2.218529 14 H 4.870383 4.614404 3.487623 2.135147 2.779516 15 S 3.027845 2.706569 3.057872 2.658210 1.965810 16 O 3.658149 3.780030 4.391312 3.888750 2.764427 17 O 2.385314 1.469940 2.340524 2.830176 2.676356 18 H 4.917058 4.230631 2.773028 2.133330 3.496324 19 H 4.025261 2.785731 2.131800 3.499016 4.622662 6 7 8 9 10 6 C 0.000000 7 H 4.867365 0.000000 8 H 2.160582 5.340924 0.000000 9 H 3.371552 3.790791 2.498179 0.000000 10 C 4.164035 1.082041 4.382583 2.710023 0.000000 11 C 3.701387 2.783533 5.250182 4.660347 2.993625 12 H 2.176392 4.981477 4.313423 4.850343 4.663161 13 H 1.085888 5.841372 2.587684 4.330822 5.186564 14 H 4.090309 3.810857 5.907929 5.593148 4.072977 15 S 2.704041 4.823829 3.946251 3.578357 4.199807 16 O 3.148712 6.248480 4.370664 4.582065 5.596242 17 O 2.854878 4.185670 3.148425 2.032321 3.308740 18 H 4.603189 2.185440 5.904393 4.965988 2.765320 19 H 4.801154 1.803617 4.543234 2.530380 1.080977 11 12 13 14 15 11 C 0.000000 12 H 2.687918 0.000000 13 H 4.451371 2.454252 0.000000 14 H 1.079417 2.521730 4.645498 0.000000 15 S 3.559708 2.566323 3.469331 3.911073 0.000000 16 O 4.749831 2.995920 3.525097 4.880062 1.448626 17 O 3.967543 3.660183 3.831378 4.677638 1.657160 18 H 1.080766 3.768032 5.410049 1.799726 4.363719 19 H 4.071747 5.593479 5.824774 5.151085 4.834776 16 17 18 19 16 O 0.000000 17 O 2.729404 0.000000 18 H 5.653196 4.525193 0.000000 19 H 6.190047 3.636507 3.794833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079898 0.9799673 0.8722196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4759170535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000429 -0.000006 0.000362 Rot= 1.000000 0.000083 -0.000012 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284595384026E-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=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.30D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.29D-05 Max=4.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.28D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=3.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=7.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.82D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001360498 0.000996129 0.000371083 2 6 0.003339760 0.000708455 -0.003842020 3 6 0.001313727 0.000344352 -0.001140569 4 6 0.002004556 0.000429681 -0.002422251 5 6 0.006809338 -0.000842962 -0.009765073 6 6 -0.000521085 0.000830240 -0.000850220 7 1 -0.000237629 -0.000335723 0.000555735 8 1 -0.001078750 0.000253444 0.000365062 9 1 0.000013344 -0.000011155 -0.000020424 10 6 -0.000170800 -0.001535603 0.002505976 11 6 0.000528397 0.000049622 0.002896043 12 1 0.000580442 -0.000029099 -0.000689505 13 1 -0.000997916 0.000449752 0.000241329 14 1 0.000220033 0.000023964 -0.000022982 15 16 -0.009337981 0.012654565 0.008804016 16 8 -0.003094563 -0.005974623 0.003177784 17 8 0.002107256 -0.007813884 -0.001169957 18 1 -0.000249445 -0.000064209 0.000897862 19 1 0.000131816 -0.000132946 0.000108112 ------------------------------------------------------------------- Cartesian Forces: Max 0.012654565 RMS 0.003392533 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 = 0.000003041 at pt 33 Maximum DWI gradient std dev = 0.007776698 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30016 NET REACTION COORDINATE UP TO THIS POINT = 3.78237 # 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 0.093987 -1.580220 1.215025 2 6 0 -0.537593 -1.461356 -0.141167 3 6 0 -1.605183 -0.369889 -0.182012 4 6 0 -1.095280 0.915358 0.360785 5 6 0 0.290409 0.803229 0.935095 6 6 0 0.514918 -0.420014 1.748312 7 1 0 -3.528526 0.243433 -0.865648 8 1 0 0.225659 -2.559412 1.652220 9 1 0 -0.847137 -2.420996 -0.598605 10 6 0 -2.788839 -0.540737 -0.773142 11 6 0 -1.733273 2.082646 0.222345 12 1 0 0.648210 1.727276 1.417228 13 1 0 1.047368 -0.329100 2.689600 14 1 0 -1.350113 3.023204 0.588101 15 16 0 1.286502 0.455581 -0.683916 16 8 0 2.693362 0.458405 -0.331532 17 8 0 0.487971 -0.965068 -1.056489 18 1 0 -2.696332 2.180532 -0.258817 19 1 0 -3.110660 -1.477828 -1.205699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500759 0.000000 3 C 2.510735 1.527324 0.000000 4 C 2.893439 2.492337 1.485425 0.000000 5 C 2.407856 2.640507 2.493472 1.504174 0.000000 6 C 1.344491 2.400480 2.867662 2.510216 1.485951 7 H 4.558235 3.518076 2.131378 2.806476 4.259145 8 H 1.080415 2.237078 3.392699 3.935316 3.438869 9 H 2.209496 1.107238 2.226034 3.480411 3.747249 10 C 3.652946 2.512975 1.334042 2.504825 3.769097 11 C 4.211992 3.757891 2.488943 1.337446 2.498041 12 H 3.359699 3.741938 3.468926 2.194320 1.101969 13 H 2.156063 3.436182 3.909456 3.400440 2.221135 14 H 4.865178 4.615550 3.488726 2.135328 2.782086 15 S 3.028622 2.701212 3.048795 2.641151 1.932423 16 O 3.647544 3.763083 4.380173 3.878391 2.738144 17 O 2.386087 1.461471 2.345260 2.837490 2.670639 18 H 4.909312 4.235251 2.775095 2.132590 3.499002 19 H 4.017480 2.784632 2.131180 3.498996 4.620984 6 7 8 9 10 6 C 0.000000 7 H 4.860286 0.000000 8 H 2.161002 5.318789 0.000000 9 H 3.371519 3.789504 2.497252 0.000000 10 C 4.157778 1.081950 4.364016 2.708513 0.000000 11 C 3.694082 2.790943 5.237429 4.662831 2.997892 12 H 2.176749 4.985824 4.313869 4.848485 4.664216 13 H 1.085261 5.822919 2.593387 4.333298 5.172220 14 H 4.084137 3.819162 5.897542 5.594691 4.077326 15 S 2.697729 4.823124 3.958927 3.582512 4.196310 16 O 3.137354 6.248471 4.374020 4.571369 5.589977 17 O 2.857397 4.198707 3.154021 2.027782 3.316297 18 H 4.593858 2.193888 5.887034 4.970819 2.770991 19 H 4.794785 1.803604 4.524219 2.526195 1.081117 11 12 13 14 15 11 C 0.000000 12 H 2.688028 0.000000 13 H 4.431233 2.450905 0.000000 14 H 1.079462 2.521939 4.626245 0.000000 15 S 3.547914 2.537603 3.471818 3.893899 0.000000 16 O 4.747636 2.975036 3.529404 4.875819 1.450324 17 O 3.982199 3.659736 3.840646 4.689301 1.671737 18 H 1.081009 3.768359 5.385787 1.799909 4.361093 19 H 4.075964 5.592990 5.812239 5.155244 4.831704 16 17 18 19 16 O 0.000000 17 O 2.723158 0.000000 18 H 5.658605 4.546522 0.000000 19 H 6.180602 3.638039 3.801559 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): 1.6103649 0.9840422 0.8735842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6521824142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000417 0.000000 0.000481 Rot= 1.000000 0.000072 -0.000048 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300785041306E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.29D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=7.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.45D-05 Max=4.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=3.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.35D-07 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.64D-08 Max=4.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.23D-08 Max=8.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.46D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001802039 0.000977158 0.000332372 2 6 0.002138513 0.000048392 -0.002514222 3 6 0.001406121 0.000132818 -0.001297631 4 6 0.001620707 0.000365975 -0.002175347 5 6 0.003805082 -0.000037737 -0.005592753 6 6 -0.000845340 0.001056317 -0.000886890 7 1 -0.000151569 -0.000269135 0.000457137 8 1 -0.000743905 0.000254259 0.000268661 9 1 0.000049399 -0.000026608 -0.000045247 10 6 -0.000105302 -0.001432828 0.002438111 11 6 0.000441557 0.000025275 0.002804977 12 1 0.000336579 0.000028873 -0.000390038 13 1 -0.000638817 0.000316674 0.000066506 14 1 0.000171429 -0.000009975 0.000093634 15 16 -0.006336340 0.009854514 0.003935340 16 8 -0.002779053 -0.005858374 0.002702315 17 8 0.003528706 -0.005259349 -0.001173563 18 1 -0.000146468 -0.000022694 0.000771934 19 1 0.000050743 -0.000143555 0.000204703 ------------------------------------------------------------------- Cartesian Forces: Max 0.009854514 RMS 0.002431202 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 = 0.000001899 at pt 33 Maximum DWI gradient std dev = 0.008773377 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29994 NET REACTION COORDINATE UP TO THIS POINT = 4.08231 # 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 0.087783 -1.576598 1.215901 2 6 0 -0.531131 -1.461209 -0.148654 3 6 0 -1.600288 -0.369569 -0.186661 4 6 0 -1.090749 0.916375 0.354274 5 6 0 0.299530 0.804351 0.921028 6 6 0 0.511465 -0.416516 1.745554 7 1 0 -3.534361 0.234347 -0.848776 8 1 0 0.201395 -2.553486 1.662891 9 1 0 -0.843967 -2.422210 -0.601606 10 6 0 -2.789244 -0.545564 -0.765079 11 6 0 -1.732236 2.082960 0.231626 12 1 0 0.657187 1.728659 1.405822 13 1 0 1.028897 -0.319088 2.694040 14 1 0 -1.344423 3.022683 0.594853 15 16 0 1.279970 0.466370 -0.681285 16 8 0 2.687162 0.443682 -0.325283 17 8 0 0.497577 -0.975895 -1.058824 18 1 0 -2.703440 2.181245 -0.232965 19 1 0 -3.109964 -1.483901 -1.196060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502791 0.000000 3 C 2.504732 1.528469 0.000000 4 C 2.888988 2.493795 1.485225 0.000000 5 C 2.408465 2.639503 2.492864 1.505534 0.000000 6 C 1.343811 2.401336 2.862719 2.505863 1.488381 7 H 4.545585 3.519158 2.131607 2.807799 4.260966 8 H 1.080287 2.238607 3.381775 3.927093 3.440213 9 H 2.210554 1.107499 2.226552 3.481488 3.746557 10 C 3.642060 2.513456 1.333851 2.505015 3.769052 11 C 4.204002 3.761436 2.491440 1.336963 2.497636 12 H 3.359317 3.742159 3.469115 2.195641 1.103308 13 H 2.156831 3.437883 3.900462 3.390247 2.222086 14 H 4.856984 4.617308 3.490502 2.135125 2.780281 15 S 3.032217 2.698026 3.039628 2.625870 1.908638 16 O 3.635044 3.743957 4.366100 3.867538 2.717381 17 O 2.388126 1.456770 2.351454 2.846104 2.669889 18 H 4.900155 4.241875 2.779522 2.132022 3.499337 19 H 4.006462 2.783515 2.130667 3.498870 4.619827 6 7 8 9 10 6 C 0.000000 7 H 4.850040 0.000000 8 H 2.160930 5.294938 0.000000 9 H 3.371819 3.789011 2.497592 0.000000 10 C 4.149050 1.081880 4.344044 2.707882 0.000000 11 C 3.684231 2.798624 5.223417 4.666889 3.003302 12 H 2.176793 4.988512 4.314001 4.849015 4.665060 13 H 1.084829 5.803548 2.596259 4.334977 5.157034 14 H 4.073883 3.828147 5.884209 5.597216 4.082806 15 S 2.694371 4.822828 3.972156 3.586272 4.193988 16 O 3.124414 6.247017 4.372058 4.556156 5.582388 17 O 2.859656 4.214894 3.159787 2.024997 3.327862 18 H 4.582414 2.204555 5.869414 4.978487 2.779567 19 H 4.786142 1.803634 4.503633 2.523597 1.081241 11 12 13 14 15 11 C 0.000000 12 H 2.685816 0.000000 13 H 4.411029 2.447640 0.000000 14 H 1.079542 2.517659 4.605069 0.000000 15 S 3.538383 2.517389 3.474593 3.879523 0.000000 16 O 4.746416 2.961198 3.528168 4.873559 1.451703 17 O 3.999240 3.662590 3.846776 4.702790 1.683687 18 H 1.081084 3.766201 5.361843 1.800064 4.359970 19 H 4.081534 5.593009 5.798262 5.160795 4.831156 16 17 18 19 16 O 0.000000 17 O 2.710639 0.000000 18 H 5.664472 4.571223 0.000000 19 H 6.170940 3.645717 3.811313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6117453 0.9877995 0.8749579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8039171052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000404 0.000009 0.000622 Rot= 1.000000 0.000039 -0.000083 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312332981493E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-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=1.29D-02 Max=9.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.26D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.56D-05 Max=5.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.62D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.41D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=8.34D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.60D-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 -0.001694067 0.000934610 0.000176933 2 6 0.001650628 0.000020075 -0.001829105 3 6 0.001266722 0.000074909 -0.001390506 4 6 0.000906159 0.000367311 -0.001618431 5 6 0.001626018 0.000502284 -0.002692220 6 6 -0.001011927 0.001018688 -0.000616704 7 1 -0.000092435 -0.000214145 0.000375165 8 1 -0.000489119 0.000216711 0.000159848 9 1 0.000094416 -0.000014302 -0.000077988 10 6 -0.000074481 -0.001299871 0.002223437 11 6 0.000118278 0.000055906 0.002490754 12 1 0.000139083 0.000054314 -0.000175091 13 1 -0.000379251 0.000196118 0.000008303 14 1 0.000089103 -0.000030673 0.000205450 15 16 -0.003557694 0.006781359 0.000552386 16 8 -0.002205974 -0.005369310 0.002027785 17 8 0.003682734 -0.003174570 -0.000626740 18 1 -0.000065881 0.000021661 0.000556398 19 1 -0.000002312 -0.000141075 0.000250325 ------------------------------------------------------------------- Cartesian Forces: Max 0.006781359 RMS 0.001698328 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 = 0.000000903 at pt 33 Maximum DWI gradient std dev = 0.009508950 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29950 NET REACTION COORDINATE UP TO THIS POINT = 4.38181 # 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 0.080647 -1.572059 1.216271 2 6 0 -0.524106 -1.460534 -0.156352 3 6 0 -1.594526 -0.369068 -0.192957 4 6 0 -1.087721 0.917805 0.348067 5 6 0 0.304293 0.807358 0.911759 6 6 0 0.506373 -0.411963 1.743282 7 1 0 -3.540322 0.224189 -0.829679 8 1 0 0.179918 -2.546616 1.671415 9 1 0 -0.837862 -2.422567 -0.606922 10 6 0 -2.789943 -0.551575 -0.755328 11 6 0 -1.732787 2.083639 0.242628 12 1 0 0.661455 1.731665 1.398695 13 1 0 1.012951 -0.310524 2.696912 14 1 0 -1.341881 3.021099 0.608780 15 16 0 1.275294 0.476109 -0.681778 16 8 0 2.681094 0.425633 -0.319150 17 8 0 0.510042 -0.984417 -1.060405 18 1 0 -2.709711 2.184013 -0.209107 19 1 0 -3.110936 -1.491862 -1.182051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504081 0.000000 3 C 2.497863 1.529195 0.000000 4 C 2.884144 2.495716 1.485127 0.000000 5 C 2.409227 2.640159 2.491965 1.505872 0.000000 6 C 1.343431 2.402082 2.857384 2.501209 1.489635 7 H 4.530323 3.519832 2.131546 2.807746 4.260722 8 H 1.080172 2.239633 3.371387 3.919231 3.441176 9 H 2.211573 1.107684 2.227278 3.483177 3.747443 10 C 3.628895 2.513762 1.333639 2.504819 3.768312 11 C 4.195313 3.765801 2.494920 1.336561 2.495260 12 H 3.359346 3.743509 3.469277 2.196771 1.104089 13 H 2.157072 3.438922 3.892777 3.382114 2.222303 14 H 4.846621 4.619439 3.492828 2.134576 2.775308 15 S 3.037230 2.695273 3.031359 2.615247 1.895239 16 O 3.620859 3.722557 4.350678 3.858935 2.703708 17 O 2.390180 1.453775 2.358034 2.855712 2.672494 18 H 4.891409 4.249985 2.786058 2.131801 3.497962 19 H 3.993067 2.782935 2.130369 3.498736 4.618901 6 7 8 9 10 6 C 0.000000 7 H 4.837412 0.000000 8 H 2.160667 5.270011 0.000000 9 H 3.372381 3.789225 2.498416 0.000000 10 C 4.138629 1.081853 4.323118 2.707999 0.000000 11 C 3.673395 2.806168 5.209524 4.672101 3.009626 12 H 2.176679 4.989294 4.313924 4.850577 4.665313 13 H 1.084584 5.784035 2.597248 4.336076 5.141797 14 H 4.060672 3.837318 5.868945 5.600488 4.089214 15 S 2.694592 4.824468 3.984248 3.587946 4.193768 16 O 3.112010 6.245577 4.364916 4.536310 5.574714 17 O 2.861535 4.233132 3.164220 2.022565 3.342204 18 H 4.571008 2.217191 5.853646 4.988252 2.790741 19 H 4.775843 1.803710 4.481572 2.522668 1.081327 11 12 13 14 15 11 C 0.000000 12 H 2.681934 0.000000 13 H 4.392563 2.445292 0.000000 14 H 1.079678 2.509973 4.583148 0.000000 15 S 3.533727 2.506309 3.478960 3.871966 0.000000 16 O 4.748360 2.955614 3.524381 4.876662 1.452695 17 O 4.017604 3.667042 3.850258 4.718046 1.691775 18 H 1.080981 3.762234 5.340963 1.800170 4.361263 19 H 4.088180 5.593059 5.783456 5.167538 4.833445 16 17 18 19 16 O 0.000000 17 O 2.692799 0.000000 18 H 5.671401 4.596788 0.000000 19 H 6.161899 3.658385 3.823566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125467 0.9906918 0.8760620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9221255891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000410 0.000017 0.000722 Rot= 1.000000 -0.000001 -0.000106 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320635578288E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.25D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=7.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=8.05D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.40D-09 Max=1.67D-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 -0.001256488 0.000837839 -0.000014166 2 6 0.001295918 0.000197229 -0.001365925 3 6 0.000909468 0.000122559 -0.001275617 4 6 0.000281185 0.000413697 -0.001051436 5 6 0.000516542 0.000648993 -0.001314250 6 6 -0.001020048 0.000895167 -0.000324400 7 1 -0.000063313 -0.000181759 0.000306199 8 1 -0.000302352 0.000160807 0.000072840 9 1 0.000104772 0.000006708 -0.000085751 10 6 -0.000074831 -0.001135513 0.001890487 11 6 -0.000298844 0.000058165 0.002059834 12 1 0.000039456 0.000056428 -0.000085000 13 1 -0.000247043 0.000125546 0.000007752 14 1 0.000000462 -0.000040298 0.000252873 15 16 -0.001466923 0.004132421 -0.000701476 16 8 -0.001487440 -0.004561571 0.001322590 17 8 0.003131602 -0.001649458 -0.000281387 18 1 -0.000049351 0.000036640 0.000349992 19 1 -0.000012771 -0.000123601 0.000236841 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561571 RMS 0.001191919 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 = 0.000000317 at pt 26 Maximum DWI gradient std dev = 0.009854571 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29988 NET REACTION COORDINATE UP TO THIS POINT = 4.68169 # 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 0.073993 -1.566699 1.215680 2 6 0 -0.516842 -1.458601 -0.164245 3 6 0 -1.588950 -0.368001 -0.200059 4 6 0 -1.086707 0.919948 0.342621 5 6 0 0.306009 0.811615 0.904938 6 6 0 0.499841 -0.406416 1.741642 7 1 0 -3.547335 0.212370 -0.808804 8 1 0 0.162344 -2.539366 1.676833 9 1 0 -0.830037 -2.421465 -0.613836 10 6 0 -2.791192 -0.558670 -0.744417 11 6 0 -1.736300 2.084414 0.254787 12 1 0 0.662657 1.735952 1.393043 13 1 0 0.997222 -0.302301 2.699654 14 1 0 -1.344756 3.018865 0.628356 15 16 0 1.273168 0.483875 -0.683706 16 8 0 2.676474 0.405231 -0.313805 17 8 0 0.523384 -0.990057 -1.061703 18 1 0 -2.716803 2.187196 -0.188220 19 1 0 -3.112380 -1.501461 -1.165574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504980 0.000000 3 C 2.491300 1.529741 0.000000 4 C 2.879735 2.497830 1.485114 0.000000 5 C 2.409725 2.640856 2.490659 1.505854 0.000000 6 C 1.343220 2.402737 2.852144 2.496725 1.490384 7 H 4.514160 3.520155 2.131355 2.807336 4.259609 8 H 1.080069 2.240294 3.362229 3.912430 3.441735 9 H 2.212470 1.107849 2.227976 3.485073 3.748344 10 C 3.614885 2.513790 1.333442 2.504642 3.767056 11 C 4.187017 3.770361 2.498587 1.336289 2.492738 12 H 3.359388 3.744534 3.469052 2.197617 1.104465 13 H 2.157136 3.439671 3.885992 3.375241 2.222518 14 H 4.835825 4.621836 3.495249 2.133937 2.770105 15 S 3.041470 2.692060 3.025115 2.610079 1.888544 16 O 3.605654 3.700474 4.336435 3.854525 2.696217 17 O 2.391849 1.451563 2.364601 2.865770 2.675995 18 H 4.883770 4.258197 2.793067 2.131883 3.496372 19 H 3.978392 2.782322 2.130209 3.498746 4.617654 6 7 8 9 10 6 C 0.000000 7 H 4.823620 0.000000 8 H 2.160459 5.245204 0.000000 9 H 3.373022 3.789303 2.499177 0.000000 10 C 4.127296 1.081851 4.302207 2.707986 0.000000 11 C 3.662690 2.813471 5.196769 4.677475 3.016140 12 H 2.176642 4.989335 4.313837 4.851785 4.665094 13 H 1.084442 5.764300 2.597623 4.336928 5.126347 14 H 4.046541 3.846193 5.853597 5.604032 4.095784 15 S 2.696843 4.829763 3.993252 3.587388 4.196380 16 O 3.101833 6.246441 4.353636 4.513962 5.568654 17 O 2.863553 4.252123 3.167063 2.020213 3.357556 18 H 4.560482 2.230435 5.840232 4.998079 2.802618 19 H 4.764365 1.803798 4.458738 2.521888 1.081383 11 12 13 14 15 11 C 0.000000 12 H 2.678068 0.000000 13 H 4.375606 2.444103 0.000000 14 H 1.079843 2.502064 4.561280 0.000000 15 S 3.535448 2.500661 3.484443 3.873140 0.000000 16 O 4.755579 2.956283 3.521566 4.887643 1.453369 17 O 4.036297 3.671008 3.852965 4.734734 1.696329 18 H 1.080836 3.758293 5.322724 1.800274 4.366541 19 H 4.095060 5.592698 5.767738 5.174556 4.838056 16 17 18 19 16 O 0.000000 17 O 2.672448 0.000000 18 H 5.681427 4.621334 0.000000 19 H 6.154009 3.673024 3.836390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6137567 0.9923340 0.8765549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0035396919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000463 0.000018 0.000757 Rot= 1.000000 -0.000026 -0.000117 -0.000054 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326663505233E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=7.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.67D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=8.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.17D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000781163 0.000717000 -0.000162978 2 6 0.000927370 0.000319325 -0.001005969 3 6 0.000491659 0.000163999 -0.000987715 4 6 -0.000070231 0.000440320 -0.000672981 5 6 0.000091262 0.000607451 -0.000800706 6 6 -0.000897962 0.000781763 -0.000178197 7 1 -0.000044180 -0.000159822 0.000239685 8 1 -0.000172326 0.000111313 0.000020277 9 1 0.000084854 0.000020716 -0.000072075 10 6 -0.000078750 -0.000935245 0.001510776 11 6 -0.000632529 -0.000016426 0.001617994 12 1 0.000003634 0.000053487 -0.000060021 13 1 -0.000185621 0.000093994 0.000007236 14 1 -0.000065356 -0.000047483 0.000222486 15 16 -0.000035884 0.002234649 -0.000659002 16 8 -0.000780360 -0.003610156 0.000794068 17 8 0.002214624 -0.000691688 -0.000230903 18 1 -0.000066217 0.000016131 0.000225857 19 1 -0.000002822 -0.000099327 0.000192168 ------------------------------------------------------------------- Cartesian Forces: Max 0.003610156 RMS 0.000828832 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 = 0.000000153 at pt 25 Maximum DWI gradient std dev = 0.012163185 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30019 NET REACTION COORDINATE UP TO THIS POINT = 4.98188 # 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 0.068660 -1.560497 1.213884 2 6 0 -0.510077 -1.455413 -0.172162 3 6 0 -1.584494 -0.366411 -0.206891 4 6 0 -1.087436 0.922793 0.337687 5 6 0 0.306082 0.816893 0.898512 6 6 0 0.492427 -0.399689 1.740070 7 1 0 -3.555730 0.198878 -0.787190 8 1 0 0.149148 -2.531726 1.679296 9 1 0 -0.822104 -2.419048 -0.621275 10 6 0 -2.793193 -0.566604 -0.732829 11 6 0 -1.743629 2.084585 0.267702 12 1 0 0.662140 1.741591 1.386745 13 1 0 0.980746 -0.293172 2.702343 14 1 0 -1.353853 3.016348 0.650079 15 16 0 1.274172 0.489360 -0.685496 16 8 0 2.674431 0.383417 -0.309054 17 8 0 0.535293 -0.992694 -1.063701 18 1 0 -2.727162 2.188158 -0.168105 19 1 0 -3.113603 -1.512310 -1.148117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505691 0.000000 3 C 2.485430 1.530197 0.000000 4 C 2.875936 2.499830 1.485153 0.000000 5 C 2.409940 2.641180 2.489257 1.505866 0.000000 6 C 1.343102 2.403372 2.846992 2.492308 1.490978 7 H 4.498433 3.520076 2.131213 2.807467 4.258770 8 H 1.079987 2.240742 3.354371 3.906757 3.442019 9 H 2.213228 1.107996 2.228513 3.486819 3.748848 10 C 3.601072 2.513354 1.333282 2.504778 3.765746 11 C 4.179267 3.774482 2.501589 1.336132 2.491241 12 H 3.359447 3.745013 3.468533 2.198174 1.104635 13 H 2.157202 3.440369 3.879364 3.368612 2.222887 14 H 4.825860 4.624358 3.497235 2.133434 2.766714 15 S 3.043488 2.688717 3.022148 2.609973 1.885088 16 O 3.590012 3.679827 4.325636 3.854977 2.693547 17 O 2.393228 1.449741 2.370622 2.875105 2.679071 18 H 4.876364 4.265101 2.798753 2.132059 3.495513 19 H 3.963353 2.781019 2.130061 3.498955 4.616071 6 7 8 9 10 6 C 0.000000 7 H 4.809666 0.000000 8 H 2.160350 5.221673 0.000000 9 H 3.373685 3.788637 2.499730 0.000000 10 C 4.115627 1.081841 4.282221 2.707247 0.000000 11 C 3.652318 2.819999 5.185125 4.682114 3.021829 12 H 2.176861 4.989628 4.313929 4.852427 4.664728 13 H 1.084330 5.744438 2.597942 4.337747 5.110557 14 H 4.033130 3.853847 5.839471 5.607372 4.101424 15 S 2.699056 4.839697 3.998110 3.585713 4.202471 16 O 3.094076 6.251206 4.339199 4.491887 5.565702 17 O 2.866116 4.269984 3.168873 2.018106 3.371920 18 H 4.550147 2.242103 5.827808 5.006092 2.812825 19 H 4.752157 1.803859 4.436103 2.520060 1.081427 11 12 13 14 15 11 C 0.000000 12 H 2.675374 0.000000 13 H 4.359292 2.443885 0.000000 14 H 1.079963 2.496379 4.540382 0.000000 15 S 3.544073 2.497369 3.489400 3.882775 0.000000 16 O 4.769264 2.961366 3.520633 4.907071 1.453843 17 O 4.054104 3.673839 3.856274 4.751666 1.698666 18 H 1.080737 3.755576 5.305191 1.800361 4.377702 19 H 4.101100 5.591925 5.751176 5.180633 4.844922 16 17 18 19 16 O 0.000000 17 O 2.653128 0.000000 18 H 5.696856 4.643654 0.000000 19 H 6.148101 3.686674 3.847495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6163222 0.9925073 0.8761631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0478994121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000555 0.000012 0.000744 Rot= 1.000000 -0.000032 -0.000125 -0.000099 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331001237466E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.12D-03 Max=7.19D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=5.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.06D-07 Max=7.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.10D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000413673 0.000600576 -0.000228515 2 6 0.000577468 0.000330696 -0.000703297 3 6 0.000145442 0.000145071 -0.000664162 4 6 -0.000222382 0.000413234 -0.000451994 5 6 -0.000035412 0.000526470 -0.000601779 6 6 -0.000678811 0.000675631 -0.000154655 7 1 -0.000025058 -0.000133570 0.000174773 8 1 -0.000088006 0.000076737 -0.000003401 9 1 0.000057263 0.000023248 -0.000051598 10 6 -0.000082834 -0.000713866 0.001141583 11 6 -0.000784863 -0.000147202 0.001212135 12 1 -0.000008324 0.000049600 -0.000053438 13 1 -0.000138313 0.000076184 -0.000004527 14 1 -0.000094508 -0.000048660 0.000159070 15 16 0.000845483 0.001031334 -0.000308307 16 8 -0.000250003 -0.002693882 0.000539018 17 8 0.001270116 -0.000120258 -0.000309471 18 1 -0.000077642 -0.000017988 0.000164335 19 1 0.000004057 -0.000073354 0.000144229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002693882 RMS 0.000582498 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 = 0.000000093 at pt 24 Maximum DWI gradient std dev = 0.016925601 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29992 NET REACTION COORDINATE UP TO THIS POINT = 5.28180 # 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 0.065124 -1.553515 1.211027 2 6 0 -0.504573 -1.451427 -0.179590 3 6 0 -1.581852 -0.364777 -0.212546 4 6 0 -1.089486 0.925854 0.333073 5 6 0 0.305409 0.823067 0.891451 6 6 0 0.485383 -0.391784 1.737839 7 1 0 -3.564981 0.184858 -0.766525 8 1 0 0.140546 -2.523576 1.679587 9 1 0 -0.815056 -2.415927 -0.628184 10 6 0 -2.796112 -0.574805 -0.721243 11 6 0 -1.754560 2.083424 0.280728 12 1 0 0.660491 1.748660 1.378862 13 1 0 0.965257 -0.282735 2.703946 14 1 0 -1.368338 3.013577 0.670681 15 16 0 1.278522 0.492555 -0.686582 16 8 0 2.675268 0.361309 -0.303699 17 8 0 0.543693 -0.992116 -1.067150 18 1 0 -2.741674 2.185092 -0.147280 19 1 0 -3.114959 -1.523574 -1.130798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506250 0.000000 3 C 2.480360 1.530498 0.000000 4 C 2.872490 2.501282 1.485212 0.000000 5 C 2.409981 2.641311 2.488280 1.506016 0.000000 6 C 1.343044 2.404036 2.842216 2.487921 1.491518 7 H 4.484452 3.519661 2.131148 2.808250 4.258652 8 H 1.079933 2.241031 3.347721 3.901878 3.442145 9 H 2.213858 1.108105 2.228889 3.488098 3.749109 10 C 3.588622 2.512569 1.333158 2.505221 3.764872 11 C 4.171813 3.777503 2.503365 1.336050 2.490974 12 H 3.359612 3.745224 3.468040 2.198432 1.104706 13 H 2.157298 3.441079 3.873038 3.362097 2.223362 14 H 4.817169 4.626587 3.498422 2.133149 2.765592 15 S 3.042969 2.686175 3.023486 2.614365 1.883182 16 O 3.574045 3.662350 4.319558 3.859736 2.694037 17 O 2.394637 1.448307 2.375256 2.882101 2.681004 18 H 4.868295 4.269652 2.802013 2.132169 3.495539 19 H 3.949426 2.779229 2.129886 3.499308 4.614665 6 7 8 9 10 6 C 0.000000 7 H 4.796853 0.000000 8 H 2.160287 5.200963 0.000000 9 H 3.374368 3.787520 2.500114 0.000000 10 C 4.104727 1.081803 4.264464 2.706099 0.000000 11 C 3.642412 2.824698 5.174232 4.685397 3.025716 12 H 2.177390 4.990269 4.314253 4.852758 4.664444 13 H 1.084221 5.725895 2.598236 4.338562 5.095599 14 H 4.021391 3.859075 5.827065 5.610052 4.105176 15 S 2.699804 4.853925 3.998849 3.584097 4.212256 16 O 3.087171 6.259877 4.322129 4.472214 5.566565 17 O 2.869104 4.284489 3.170562 2.016465 3.383504 18 H 4.539588 2.249941 5.815169 5.011237 2.819472 19 H 4.740515 1.803872 4.415493 2.517631 1.081463 11 12 13 14 15 11 C 0.000000 12 H 2.674030 0.000000 13 H 4.343742 2.444442 0.000000 14 H 1.080007 2.493528 4.521670 0.000000 15 S 3.558951 2.495160 3.492119 3.899177 0.000000 16 O 4.788592 2.969020 3.519213 4.933020 1.454210 17 O 4.069113 3.675387 3.860324 4.766706 1.699721 18 H 1.080705 3.754239 5.287816 1.800417 4.395168 19 H 4.105305 5.591058 5.735251 5.184761 4.854356 16 17 18 19 16 O 0.000000 17 O 2.637845 0.000000 18 H 5.717859 4.662021 0.000000 19 H 6.145210 3.697598 3.854977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6207849 0.9912097 0.8748467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0611382540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000628 0.000005 0.000681 Rot= 1.000000 -0.000022 -0.000132 -0.000140 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334136025551E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=7.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.77D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.93D-07 Max=6.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.69D-07 Max=2.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.04D-08 Max=4.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.09D-08 Max=7.62D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.29D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166724 0.000490451 -0.000221350 2 6 0.000314055 0.000281372 -0.000459239 3 6 -0.000065664 0.000087758 -0.000398124 4 6 -0.000270647 0.000345934 -0.000311633 5 6 -0.000056402 0.000435743 -0.000500656 6 6 -0.000418931 0.000563168 -0.000178211 7 1 -0.000012338 -0.000100764 0.000119267 8 1 -0.000037291 0.000053980 -0.000009279 9 1 0.000036385 0.000019263 -0.000033250 10 6 -0.000094589 -0.000508820 0.000820307 11 6 -0.000751734 -0.000258775 0.000865739 12 1 -0.000011876 0.000043290 -0.000050483 13 1 -0.000089055 0.000061772 -0.000016624 14 1 -0.000092619 -0.000042894 0.000102494 15 16 0.001212208 0.000367604 -0.000093599 16 8 0.000011530 -0.001942738 0.000514550 17 8 0.000558033 0.000195953 -0.000380716 18 1 -0.000067722 -0.000042902 0.000127234 19 1 0.000003379 -0.000049395 0.000103575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942738 RMS 0.000433454 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 = 0.000000059 at pt 23 Maximum DWI gradient std dev = 0.022369412 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29980 NET REACTION COORDINATE UP TO THIS POINT = 5.58160 # 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 0.063734 -1.546063 1.207475 2 6 0 -0.500576 -1.447176 -0.186024 3 6 0 -1.581159 -0.363598 -0.216583 4 6 0 -1.092425 0.928555 0.328834 5 6 0 0.304488 0.829789 0.883508 6 6 0 0.480190 -0.383081 1.734505 7 1 0 -3.574302 0.171722 -0.748105 8 1 0 0.136578 -2.515073 1.678549 9 1 0 -0.809097 -2.412735 -0.633842 10 6 0 -2.799892 -0.582628 -0.710340 11 6 0 -1.767612 2.080829 0.293009 12 1 0 0.658115 1.756838 1.369272 13 1 0 0.953499 -0.271309 2.703414 14 1 0 -1.385775 3.010523 0.688305 15 16 0 1.285433 0.493859 -0.687223 16 8 0 2.677932 0.339846 -0.296119 17 8 0 0.547823 -0.988555 -1.072236 18 1 0 -2.758902 2.178296 -0.126274 19 1 0 -3.116989 -1.534266 -1.114613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506672 0.000000 3 C 2.476254 1.530599 0.000000 4 C 2.869224 2.501892 1.485261 0.000000 5 C 2.409894 2.641325 2.487979 1.506249 0.000000 6 C 1.343027 2.404710 2.838358 2.483831 1.492019 7 H 4.473297 3.519170 2.131128 2.809325 4.259135 8 H 1.079907 2.241205 3.342303 3.897532 3.442149 9 H 2.214363 1.108166 2.229158 3.488731 3.749185 10 C 3.578627 2.511812 1.333072 2.505793 3.764632 11 C 4.164663 3.779109 2.503931 1.335999 2.491463 12 H 3.359854 3.745292 3.467785 2.198398 1.104735 13 H 2.157432 3.441779 3.867736 3.356204 2.223890 14 H 4.809687 4.628078 3.498813 2.133041 2.765989 15 S 3.040346 2.684892 3.028874 2.622125 1.882099 16 O 3.556891 3.648079 4.317524 3.866877 2.695329 17 O 2.396296 1.447358 2.378082 2.885953 2.681515 18 H 4.859734 4.271727 2.802938 2.132164 3.496069 19 H 3.938176 2.777675 2.129717 3.499698 4.613865 6 7 8 9 10 6 C 0.000000 7 H 4.786446 0.000000 8 H 2.160229 5.184415 0.000000 9 H 3.375029 3.786666 2.500385 0.000000 10 C 4.095854 1.081750 4.250176 2.705255 0.000000 11 C 3.633370 2.827143 5.164105 4.687208 3.027592 12 H 2.178143 4.990916 4.314728 4.852888 4.664301 13 H 1.084112 5.710538 2.598497 4.339323 5.083166 14 H 4.011597 3.861570 5.816387 5.611806 4.106906 15 S 2.698556 4.870781 3.996300 3.583043 4.224835 16 O 3.078332 6.270805 4.302134 4.455349 5.570376 17 O 2.872101 4.294557 3.172727 2.015369 3.391598 18 H 4.529334 2.253417 5.802492 5.013675 2.822325 19 H 4.731003 1.803846 4.398799 2.515793 1.081481 11 12 13 14 15 11 C 0.000000 12 H 2.673474 0.000000 13 H 4.329786 2.445520 0.000000 14 H 1.079996 2.492575 4.505917 0.000000 15 S 3.577766 2.493555 3.491715 3.919315 0.000000 16 O 4.810505 2.976752 3.513457 4.961383 1.454557 17 O 4.079981 3.675637 3.864523 4.778172 1.699957 18 H 1.080720 3.753704 5.271586 1.800450 4.416859 19 H 4.107448 5.590390 5.721998 5.186784 4.865929 16 17 18 19 16 O 0.000000 17 O 2.627617 0.000000 18 H 5.741769 4.675278 0.000000 19 H 6.145188 3.705461 3.858517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6269939 0.9888965 0.8729210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0603762258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000627 0.000009 0.000572 Rot= 1.000000 -0.000003 -0.000138 -0.000165 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336458416494E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.34D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.06D-03 Max=7.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=5.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=2.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.66D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-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 -0.000009047 0.000384386 -0.000189166 2 6 0.000159268 0.000218254 -0.000290725 3 6 -0.000143603 0.000034826 -0.000214934 4 6 -0.000262159 0.000269115 -0.000212508 5 6 -0.000050583 0.000347110 -0.000418957 6 6 -0.000196513 0.000447633 -0.000194986 7 1 -0.000007725 -0.000069577 0.000078653 8 1 -0.000007529 0.000038484 -0.000009222 9 1 0.000023608 0.000014402 -0.000019894 10 6 -0.000100493 -0.000351349 0.000571128 11 6 -0.000608329 -0.000289797 0.000588467 12 1 -0.000012015 0.000034750 -0.000046211 13 1 -0.000045586 0.000048709 -0.000020459 14 1 -0.000075028 -0.000033799 0.000062614 15 16 0.001183559 0.000057673 -0.000027172 16 8 0.000045155 -0.001392519 0.000567956 17 8 0.000149769 0.000323695 -0.000394775 18 1 -0.000043212 -0.000050097 0.000098092 19 1 0.000000462 -0.000031900 0.000072098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392519 RMS 0.000336022 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 = 0.000000040 at pt 30 Maximum DWI gradient std dev = 0.026511309 at pt 48 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 = 0.30019 NET REACTION COORDINATE UP TO THIS POINT = 5.88179 # 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 0.064663 -1.538517 1.203411 2 6 0 -0.497712 -1.442988 -0.191449 3 6 0 -1.581913 -0.363015 -0.219086 4 6 0 -1.095874 0.930729 0.325048 5 6 0 0.303471 0.836724 0.874981 6 6 0 0.477496 -0.374071 1.730079 7 1 0 -3.583212 0.159937 -0.731974 8 1 0 0.137162 -2.506576 1.676478 9 1 0 -0.803993 -2.409780 -0.638186 10 6 0 -2.804181 -0.589855 -0.700290 11 6 0 -1.781059 2.077403 0.303882 12 1 0 0.655332 1.765634 1.358495 13 1 0 0.946666 -0.259492 2.700565 14 1 0 -1.403576 3.007431 0.702465 15 16 0 1.293526 0.493928 -0.687775 16 8 0 2.680791 0.319220 -0.285481 17 8 0 0.548400 -0.982825 -1.078743 18 1 0 -2.776662 2.169517 -0.106357 19 1 0 -3.119635 -1.544016 -1.099879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506993 0.000000 3 C 2.473159 1.530554 0.000000 4 C 2.866277 2.501819 1.485291 0.000000 5 C 2.409702 2.641260 2.488178 1.506463 0.000000 6 C 1.343036 2.405386 2.835583 2.480344 1.492481 7 H 4.465138 3.518785 2.131134 2.810385 4.259889 8 H 1.079901 2.241303 3.338149 3.893817 3.442051 9 H 2.214755 1.108182 2.229361 3.488841 3.749125 10 C 3.571318 2.511286 1.333024 2.506353 3.764852 11 C 4.158211 3.779614 2.503756 1.335959 2.492129 12 H 3.360113 3.745277 3.467733 2.198136 1.104747 13 H 2.157615 3.442475 3.863779 3.351369 2.224442 14 H 4.803365 4.628812 3.498709 2.133030 2.766901 15 S 3.036038 2.684496 3.036803 2.631699 1.881469 16 O 3.537247 3.635534 4.317465 3.874260 2.695577 17 O 2.398129 1.446856 2.379371 2.887205 2.681005 18 H 4.851612 4.272124 2.802473 2.132078 3.496654 19 H 3.930004 2.776677 2.129589 3.500056 4.613638 6 7 8 9 10 6 C 0.000000 7 H 4.778725 0.000000 8 H 2.160157 5.172246 0.000000 9 H 3.375648 3.786331 2.500563 0.000000 10 C 4.089335 1.081703 4.239617 2.704947 0.000000 11 C 3.625580 2.827972 5.155236 4.687959 3.028102 12 H 2.179000 4.991351 4.315252 4.852880 4.664243 13 H 1.084017 5.698951 2.598737 4.340023 5.073836 14 H 4.003620 3.862208 5.807482 5.612755 4.107296 15 S 2.695431 4.888362 3.991228 3.582397 4.238626 16 O 3.065558 6.281916 4.278371 4.440221 5.575250 17 O 2.874907 4.300741 3.175245 2.014761 3.396683 18 H 4.520164 2.253959 5.790917 5.014402 2.822702 19 H 4.724064 1.803806 4.386504 2.514937 1.081484 11 12 13 14 15 11 C 0.000000 12 H 2.673090 0.000000 13 H 4.318060 2.446868 0.000000 14 H 1.079960 2.492296 4.493198 0.000000 15 S 3.597756 2.492338 3.488381 3.940155 0.000000 16 O 4.831839 2.982827 3.501223 4.988444 1.454946 17 O 4.086933 3.674995 3.868461 4.785922 1.699667 18 H 1.080744 3.753332 5.257573 1.800461 4.439829 19 H 4.108163 5.589970 5.712108 5.187386 4.878426 16 17 18 19 16 O 0.000000 17 O 2.621388 0.000000 18 H 5.765370 4.683891 0.000000 19 H 6.146531 3.710777 3.859410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6342963 0.9862746 0.8708343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0646475509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000551 0.000020 0.000449 Rot= 1.000000 0.000016 -0.000143 -0.000174 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338199738062E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.95D-05 Max=5.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.72D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079243 0.000285218 -0.000157562 2 6 0.000084464 0.000161305 -0.000187523 3 6 -0.000143817 0.000003323 -0.000104373 4 6 -0.000220610 0.000198956 -0.000140325 5 6 -0.000041800 0.000264886 -0.000329019 6 6 -0.000056279 0.000334149 -0.000183116 7 1 -0.000005272 -0.000046721 0.000051954 8 1 0.000008800 0.000027041 -0.000008987 9 1 0.000016070 0.000010907 -0.000011601 10 6 -0.000086183 -0.000241504 0.000395938 11 6 -0.000436361 -0.000249510 0.000372413 12 1 -0.000010852 0.000025403 -0.000038694 13 1 -0.000017008 0.000036250 -0.000018442 14 1 -0.000053968 -0.000024011 0.000035771 15 16 0.000966404 -0.000060488 -0.000004417 16 8 -0.000031843 -0.000993350 0.000562028 17 8 -0.000030920 0.000332841 -0.000355095 18 1 -0.000019358 -0.000044076 0.000071450 19 1 -0.000000709 -0.000020618 0.000049600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993350 RMS 0.000257088 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 = 0.000000032 at pt 47 Maximum DWI gradient std dev = 0.030183960 at pt 72 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 = 0.30066 NET REACTION COORDINATE UP TO THIS POINT = 6.18246 # 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 0.067736 -1.531179 1.198817 2 6 0 -0.495426 -1.438951 -0.196223 3 6 0 -1.583468 -0.362923 -0.220359 4 6 0 -1.099544 0.932514 0.321668 5 6 0 0.302328 0.843661 0.866387 6 6 0 0.476960 -0.365163 1.724888 7 1 0 -3.591666 0.149081 -0.717180 8 1 0 0.141837 -2.498449 1.673269 9 1 0 -0.799376 -2.407047 -0.641687 10 6 0 -2.808644 -0.596693 -0.690679 11 6 0 -1.793807 2.073844 0.312887 12 1 0 0.652267 1.774615 1.347363 13 1 0 0.944018 -0.247869 2.695982 14 1 0 -1.420234 3.004672 0.713167 15 16 0 1.301764 0.493396 -0.688280 16 8 0 2.682786 0.299112 -0.272135 17 8 0 0.546608 -0.975656 -1.086361 18 1 0 -2.793449 2.160336 -0.088704 19 1 0 -3.122556 -1.553103 -1.086071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507247 0.000000 3 C 2.470902 1.530443 0.000000 4 C 2.863864 2.501403 1.485305 0.000000 5 C 2.409441 2.641187 2.488592 1.506606 0.000000 6 C 1.343059 2.406080 2.833611 2.477571 1.492908 7 H 4.459321 3.518514 2.131158 2.811341 4.260671 8 H 1.079911 2.241348 3.335113 3.890933 3.441876 9 H 2.215057 1.108167 2.229520 3.488670 3.749018 10 C 3.566094 2.510949 1.333007 2.506859 3.765266 11 C 4.152879 3.779512 2.503283 1.335931 2.492688 12 H 3.360359 3.745245 3.467755 2.197732 1.104749 13 H 2.157836 3.443185 3.860889 3.347658 2.224999 14 H 4.798318 4.629044 3.498401 2.133062 2.767791 15 S 3.030323 2.684395 3.045784 2.641799 1.881102 16 O 3.514562 3.623210 4.317626 3.880698 2.694317 17 O 2.399991 1.446659 2.379627 2.886776 2.680077 18 H 4.844727 4.271691 2.801468 2.131963 3.497095 19 H 3.924176 2.776089 2.129502 3.500371 4.613719 6 7 8 9 10 6 C 0.000000 7 H 4.773034 0.000000 8 H 2.160065 5.163594 0.000000 9 H 3.376240 3.786340 2.500651 0.000000 10 C 4.084577 1.081667 4.232052 2.704984 0.000000 11 C 3.619238 2.828082 5.148127 4.688121 3.028004 12 H 2.179887 4.991559 4.315765 4.852821 4.664185 13 H 1.083939 5.690314 2.598951 4.340679 5.066915 14 H 3.997338 3.862047 5.800535 5.613180 4.107104 15 S 2.690874 4.905613 3.984154 3.581833 4.252500 16 O 3.048774 6.292004 4.250572 4.425529 5.579736 17 O 2.877616 4.304258 3.177782 2.014518 3.399690 18 H 4.512521 2.253282 5.781413 5.014290 2.822024 19 H 4.719026 1.803767 4.377659 2.514729 1.081478 11 12 13 14 15 11 C 0.000000 12 H 2.672631 0.000000 13 H 4.308733 2.448333 0.000000 14 H 1.079918 2.492089 4.483332 0.000000 15 S 3.617003 2.491427 3.482913 3.959777 0.000000 16 O 4.850959 2.987120 3.483133 5.012549 1.455384 17 O 4.090830 3.673985 3.872173 4.790593 1.699072 18 H 1.080760 3.752870 5.246198 1.800450 4.461945 19 H 4.108211 5.589686 5.704786 5.187338 4.890910 16 17 18 19 16 O 0.000000 17 O 2.617490 0.000000 18 H 5.786791 4.688897 0.000000 19 H 6.147778 3.714324 3.859104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6420683 0.9838507 0.8688794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0841723189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000447 0.000029 0.000338 Rot= 1.000000 0.000033 -0.000145 -0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339467069694E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=5.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.63D-07 Max=6.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105676 0.000193797 -0.000125254 2 6 0.000050085 0.000114053 -0.000124339 3 6 -0.000118578 -0.000012278 -0.000045317 4 6 -0.000163714 0.000137923 -0.000088969 5 6 -0.000032018 0.000185251 -0.000230305 6 6 0.000005410 0.000224234 -0.000144377 7 1 -0.000001606 -0.000031875 0.000035145 8 1 0.000014465 0.000018341 -0.000009023 9 1 0.000011470 0.000008633 -0.000007278 10 6 -0.000056193 -0.000162696 0.000278057 11 6 -0.000276180 -0.000179599 0.000203160 12 1 -0.000009051 0.000016207 -0.000028487 13 1 -0.000003498 0.000024188 -0.000014347 14 1 -0.000034785 -0.000015269 0.000017177 15 16 0.000713713 -0.000081907 0.000025694 16 8 -0.000121176 -0.000676711 0.000455121 17 8 -0.000081573 0.000282955 -0.000277421 18 1 -0.000002405 -0.000032534 0.000046454 19 1 -0.000000042 -0.000012715 0.000034310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713713 RMS 0.000185116 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 = 0.000000045 at pt 13 Maximum DWI gradient std dev = 0.036246356 at pt 72 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 = 0.30097 NET REACTION COORDINATE UP TO THIS POINT = 6.48343 # 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 0.072429 -1.524336 1.193564 2 6 0 -0.493292 -1.435017 -0.200863 3 6 0 -1.585418 -0.363236 -0.220652 4 6 0 -1.103201 0.934052 0.318483 5 6 0 0.300990 0.850386 0.858247 6 6 0 0.477750 -0.356780 1.719326 7 1 0 -3.600051 0.138360 -0.701952 8 1 0 0.149606 -2.491067 1.668668 9 1 0 -0.794828 -2.404348 -0.645191 10 6 0 -2.813290 -0.603593 -0.680505 11 6 0 -1.805239 2.070628 0.319341 12 1 0 0.648839 1.783349 1.336811 13 1 0 0.943902 -0.237083 2.690490 14 1 0 -1.435033 3.002595 0.719988 15 16 0 1.309731 0.492838 -0.688496 16 8 0 2.683657 0.279167 -0.257033 17 8 0 0.543419 -0.967292 -1.094843 18 1 0 -2.808363 2.151681 -0.074652 19 1 0 -3.125750 -1.562130 -1.071852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507463 0.000000 3 C 2.469132 1.530308 0.000000 4 C 2.862087 2.500839 1.485313 0.000000 5 C 2.409145 2.641149 2.489063 1.506684 0.000000 6 C 1.343092 2.406791 2.831999 2.475483 1.493302 7 H 4.454734 3.518317 2.131196 2.812236 4.261375 8 H 1.079930 2.241362 3.332791 3.888954 3.441658 9 H 2.215306 1.108131 2.229664 3.488363 3.748925 10 C 3.561921 2.510719 1.333007 2.507336 3.765707 11 C 4.148936 3.779069 2.502721 1.335914 2.493113 12 H 3.360587 3.745235 3.467769 2.197258 1.104736 13 H 2.158071 3.443907 3.858512 3.344937 2.225542 14 H 4.794770 4.628957 3.498033 2.133117 2.768554 15 S 3.023583 2.684270 3.055099 2.651587 1.880907 16 O 3.489321 3.610345 4.317291 3.885921 2.692071 17 O 2.401861 1.446630 2.379294 2.885126 2.679046 18 H 4.839466 4.270818 2.800307 2.131843 3.497391 19 H 3.919425 2.775719 2.129440 3.500666 4.613899 6 7 8 9 10 6 C 0.000000 7 H 4.768251 0.000000 8 H 2.159959 5.156903 0.000000 9 H 3.376823 3.786537 2.500684 0.000000 10 C 4.080570 1.081641 4.226100 2.705208 0.000000 11 C 3.614459 2.828082 5.143070 4.687928 3.027758 12 H 2.180767 4.991554 4.316248 4.852764 4.664053 13 H 1.083875 5.683056 2.599129 4.341312 5.061070 14 H 3.992846 3.861742 5.795808 5.613253 4.106770 15 S 2.685451 4.922580 3.975651 3.581164 4.266325 16 O 3.029265 6.301013 4.219471 4.410417 5.583459 17 O 2.880379 4.306411 3.180247 2.014503 3.401683 18 H 4.506581 2.252496 5.774413 5.013705 2.821102 19 H 4.714738 1.803733 4.370507 2.514869 1.081470 11 12 13 14 15 11 C 0.000000 12 H 2.672129 0.000000 13 H 4.301820 2.449827 0.000000 14 H 1.079876 2.491898 4.476351 0.000000 15 S 3.634308 2.490796 3.476228 3.976988 0.000000 16 O 4.867415 2.990550 3.461380 5.033412 1.455846 17 O 4.092074 3.672884 3.875866 4.792482 1.698332 18 H 1.080767 3.752351 5.237527 1.800428 4.481882 19 H 4.108053 5.589402 5.698512 5.187092 4.903402 16 17 18 19 16 O 0.000000 17 O 2.614613 0.000000 18 H 5.805330 4.690760 0.000000 19 H 6.148456 3.717145 3.858437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6499755 0.9818169 0.8671338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1200558283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000355 0.000022 0.000249 Rot= 1.000000 0.000050 -0.000146 -0.000169 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340304156167E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.17D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.15D-05 Max=5.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=6.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083133 0.000109165 -0.000087927 2 6 0.000029307 0.000073921 -0.000082369 3 6 -0.000095721 -0.000020694 -0.000020088 4 6 -0.000102251 0.000082838 -0.000053612 5 6 -0.000019359 0.000105984 -0.000131559 6 6 0.000014349 0.000118445 -0.000090701 7 1 0.000004177 -0.000022202 0.000024389 8 1 0.000012021 0.000011473 -0.000008415 9 1 0.000008052 0.000007004 -0.000005436 10 6 -0.000017608 -0.000098340 0.000197305 11 6 -0.000137962 -0.000105080 0.000070650 12 1 -0.000006609 0.000007629 -0.000017060 13 1 0.000000199 0.000012671 -0.000009204 14 1 -0.000018559 -0.000008204 0.000003928 15 16 0.000482174 -0.000061332 0.000062881 16 8 -0.000178943 -0.000392558 0.000274785 17 8 -0.000065996 0.000204898 -0.000175404 18 1 0.000007998 -0.000019750 0.000023907 19 1 0.000001600 -0.000005866 0.000023928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482174 RMS 0.000117611 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 = 0.000000046 at pt 15 Maximum DWI gradient std dev = 0.050878654 at pt 145 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 = 0.30099 NET REACTION COORDINATE UP TO THIS POINT = 6.78442 # 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 0.077923 -1.518805 1.187177 2 6 0 -0.491088 -1.431165 -0.206231 3 6 0 -1.587686 -0.364062 -0.219922 4 6 0 -1.106458 0.935351 0.315001 5 6 0 0.299327 0.856269 0.851418 6 6 0 0.478769 -0.350032 1.713764 7 1 0 -3.609469 0.126659 -0.682335 8 1 0 0.159033 -2.485467 1.661809 9 1 0 -0.789969 -2.401338 -0.650393 10 6 0 -2.818827 -0.611293 -0.667272 11 6 0 -1.814083 2.068423 0.320872 12 1 0 0.644737 1.790838 1.328539 13 1 0 0.944306 -0.228768 2.684969 14 1 0 -1.446434 3.001924 0.720189 15 16 0 1.317303 0.492991 -0.687839 16 8 0 2.683640 0.259841 -0.241182 17 8 0 0.539579 -0.957407 -1.104073 18 1 0 -2.819607 2.144752 -0.067900 19 1 0 -3.130245 -1.572037 -1.053986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507660 0.000000 3 C 2.467310 1.530171 0.000000 4 C 2.861177 2.500152 1.485328 0.000000 5 C 2.408886 2.641161 2.489537 1.506727 0.000000 6 C 1.343131 2.407457 2.830119 2.474205 1.493655 7 H 4.449662 3.518208 2.131253 2.813135 4.261856 8 H 1.079949 2.241380 3.330511 3.888104 3.441456 9 H 2.215573 1.108082 2.229833 3.487929 3.748868 10 C 3.557207 2.510600 1.333024 2.507823 3.766038 11 C 4.147093 3.778262 2.502138 1.335896 2.493450 12 H 3.360803 3.745253 3.467714 2.196770 1.104704 13 H 2.158285 3.444583 3.855863 3.343284 2.226031 14 H 4.793614 4.628522 3.497659 2.133186 2.769248 15 S 3.016466 2.684139 3.064710 2.660073 1.880840 16 O 3.463170 3.597168 4.316704 3.889793 2.689693 17 O 2.403772 1.446666 2.378874 2.881969 2.677889 18 H 4.836585 4.269463 2.799087 2.131700 3.497582 19 H 3.913820 2.775551 2.129403 3.500977 4.614022 6 7 8 9 10 6 C 0.000000 7 H 4.762585 0.000000 8 H 2.159864 5.149740 0.000000 9 H 3.377394 3.787000 2.500792 0.000000 10 C 4.075748 1.081626 4.219573 2.705699 0.000000 11 C 3.611958 2.828478 5.140935 4.687316 3.027675 12 H 2.181575 4.991130 4.316684 4.852721 4.663665 13 H 1.083821 5.674674 2.599269 4.341936 5.054207 14 H 3.991141 3.861728 5.794448 5.612903 4.106561 15 S 2.679837 4.940376 3.966566 3.580383 4.281055 16 O 3.009188 6.309958 4.187091 4.394916 5.587268 17 O 2.883194 4.309021 3.182748 2.014563 3.404333 18 H 4.503061 2.252580 5.770886 5.012551 2.820467 19 H 4.709428 1.803704 4.362252 2.515456 1.081461 11 12 13 14 15 11 C 0.000000 12 H 2.671749 0.000000 13 H 4.298226 2.451214 0.000000 14 H 1.079835 2.491951 4.473631 0.000000 15 S 3.647610 2.490488 3.469279 3.989427 0.000000 16 O 4.880203 2.994177 3.438950 5.049828 1.456275 17 O 4.089724 3.671717 3.879633 4.790457 1.697574 18 H 1.080763 3.751930 5.232488 1.800397 4.497407 19 H 4.107976 5.588904 5.690880 5.186910 4.917224 16 17 18 19 16 O 0.000000 17 O 2.612138 0.000000 18 H 5.819677 4.688409 0.000000 19 H 6.149608 3.721275 3.857899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6578454 0.9802642 0.8655327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1683130851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000286 -0.000025 0.000168 Rot= 1.000000 0.000076 -0.000148 -0.000155 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340739605997E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.86D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.46D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.55D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.56D-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 0.000034259 0.000035360 -0.000045132 2 6 0.000007330 0.000039402 -0.000050943 3 6 -0.000098614 -0.000029346 -0.000022040 4 6 -0.000040570 0.000023935 -0.000029351 5 6 -0.000002780 0.000030806 -0.000043925 6 6 -0.000000613 0.000021719 -0.000035676 7 1 0.000015574 -0.000016675 0.000016813 8 1 0.000005167 0.000005892 -0.000006468 9 1 0.000004259 0.000005800 -0.000004379 10 6 0.000041156 -0.000033481 0.000137354 11 6 -0.000029844 -0.000029131 -0.000022316 12 1 -0.000003213 0.000000589 -0.000005894 13 1 -0.000000307 0.000002399 -0.000003531 14 1 -0.000005556 -0.000002610 -0.000004635 15 16 0.000274520 -0.000036428 0.000086540 16 8 -0.000193396 -0.000124659 0.000075173 17 8 -0.000022546 0.000110855 -0.000062821 18 1 0.000009880 -0.000006522 0.000004626 19 1 0.000005293 0.000002094 0.000016605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274520 RMS 0.000061050 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 = 0.000000046 at pt 31 Maximum DWI gradient std dev = 0.102485121 at pt 294 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 = 0.29893 NET REACTION COORDINATE UP TO THIS POINT = 7.08335 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000846 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 0.060038 -1.610315 1.200969 2 6 0 -0.755595 -1.571051 0.088200 3 6 0 -1.618913 -0.386057 -0.160602 4 6 0 -1.110078 0.904446 0.377821 5 6 0 0.137074 0.813656 1.165151 6 6 0 0.514171 -0.380555 1.747153 7 1 0 -3.471829 0.298581 -0.976091 8 1 0 0.469052 -2.546418 1.569268 9 1 0 -0.958805 -2.467029 -0.500687 10 6 0 -2.788812 -0.520644 -0.800519 11 6 0 -1.733027 2.078065 0.192215 12 1 0 0.559497 1.755637 1.520244 13 1 0 1.257633 -0.399759 2.546886 14 1 0 -1.372472 3.012643 0.594084 15 16 0 1.335846 0.398659 -0.736219 16 8 0 2.741844 0.500585 -0.386365 17 8 0 0.648070 -0.816784 -1.202190 18 1 0 -2.651989 2.186253 -0.363621 19 1 0 -3.147634 -1.461802 -1.192506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380237 0.000000 3 C 2.484262 1.487088 0.000000 4 C 2.893228 2.517464 1.488023 0.000000 5 C 2.425459 2.764690 2.506078 1.477674 0.000000 6 C 1.420163 2.404519 2.861749 2.482838 1.380966 7 H 4.567007 3.464991 2.137065 2.788910 4.227813 8 H 1.085922 2.155149 3.466874 3.977646 3.400532 9 H 2.160472 1.091265 2.209490 3.487336 3.839123 10 C 3.648189 2.455025 1.340250 2.497502 3.768956 11 C 4.223365 3.779185 2.491867 1.341602 2.458173 12 H 3.417752 3.853190 3.486771 2.194798 1.091724 13 H 2.170523 3.386761 3.950342 3.465812 2.153421 14 H 4.877717 4.652602 3.490193 2.135442 2.727708 15 S 3.068610 2.988905 3.110903 2.734859 2.285714 16 O 3.763989 4.092550 4.455705 3.947706 3.047957 17 O 2.598201 2.050439 2.531727 2.924065 2.919547 18 H 4.921073 4.232940 2.779432 2.137815 3.464108 19 H 4.004990 2.715510 2.135191 3.495239 4.639566 6 7 8 9 10 6 C 0.000000 7 H 4.874985 0.000000 8 H 2.173624 5.486658 0.000000 9 H 3.402326 3.766948 2.515909 0.000000 10 C 4.173722 1.080956 4.509250 2.688353 0.000000 11 C 3.675941 2.748625 5.303893 4.662341 2.975482 12 H 2.148688 4.960473 4.303286 4.921414 4.666752 13 H 1.092098 5.938591 2.487115 4.298129 5.252947 14 H 4.050035 3.773444 5.936780 5.603254 4.054017 15 S 2.729371 4.814696 3.839282 3.678733 4.226354 16 O 3.207933 6.244863 4.274847 4.744956 5.639379 17 O 2.984435 4.274193 3.271798 2.407793 3.472924 18 H 4.590037 2.147222 5.989586 4.953655 2.745340 19 H 4.818663 1.803021 4.678057 2.506006 1.080827 11 12 13 14 15 11 C 0.000000 12 H 2.668949 0.000000 13 H 4.541821 2.487393 0.000000 14 H 1.079321 2.484017 4.730262 0.000000 15 S 3.619445 2.745129 3.379700 3.992193 0.000000 16 O 4.779923 3.157998 3.408440 4.919279 1.452451 17 O 3.999268 3.746578 3.821132 4.687611 1.472232 18 H 1.079421 3.748069 5.517577 1.799245 4.386018 19 H 4.055765 5.608365 5.875149 5.134566 4.875563 16 17 18 19 16 O 0.000000 17 O 2.604788 0.000000 18 H 5.651144 4.540024 0.000000 19 H 6.259935 3.850132 3.773728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5514990 0.9322751 0.8508745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6732233488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= 0.007856 -0.000052 -0.007803 Rot= 0.999999 -0.000924 0.000736 0.000642 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724088159507E-02 A.U. after 18 cycles NFock= 17 Conv=0.77D-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=1.38D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.15D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.88D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.22D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.02D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.24D-07 Max=4.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.14D-07 Max=9.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.53D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=4.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001866119 -0.000693619 -0.004261132 2 6 -0.003014646 -0.001654699 0.005110418 3 6 0.002111577 -0.001039683 -0.000247127 4 6 -0.001948455 -0.000138078 -0.000218754 5 6 -0.000663076 0.000054746 0.003613433 6 6 0.000530754 0.000664421 0.001373248 7 1 -0.000009442 0.000040728 -0.000072890 8 1 0.000346357 -0.000096466 -0.000170590 9 1 0.000344479 0.000421023 -0.000115054 10 6 0.000067905 0.000255342 -0.000147849 11 6 0.000373184 -0.000262546 0.000068144 12 1 -0.000325996 0.000677103 0.000973937 13 1 0.000123166 -0.000059087 0.000033130 14 1 -0.000003388 0.000131715 0.000006242 15 16 0.020820833 -0.006628069 -0.008416433 16 8 -0.020022035 -0.000545245 -0.002201098 17 8 0.003218104 0.008939158 0.004886313 18 1 -0.000066728 -0.000002768 -0.000153843 19 1 -0.000016474 -0.000063977 -0.000060094 ------------------------------------------------------------------- Cartesian Forces: Max 0.020820833 RMS 0.004504269 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 = 0.000368064 at pt -1 Maximum DWI gradient std dev = 1.430921499 at pt 2 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060059 -1.610234 1.199488 2 6 0 -0.754326 -1.570476 0.087309 3 6 0 -1.617915 -0.386226 -0.161239 4 6 0 -1.110504 0.904464 0.377659 5 6 0 0.138248 0.813669 1.164599 6 6 0 0.514284 -0.380781 1.747596 7 1 0 -3.472225 0.298187 -0.975040 8 1 0 0.468996 -2.546536 1.568392 9 1 0 -0.954558 -2.464834 -0.504396 10 6 0 -2.788620 -0.520760 -0.800334 11 6 0 -1.733017 2.078108 0.192396 12 1 0 0.557759 1.756574 1.523371 13 1 0 1.256573 -0.400096 2.548256 14 1 0 -1.372484 3.012957 0.593970 15 16 0 1.338527 0.397725 -0.737365 16 8 0 2.735289 0.500186 -0.386457 17 8 0 0.646681 -0.814837 -1.197664 18 1 0 -2.652297 2.186263 -0.363385 19 1 0 -3.147185 -1.461915 -1.192906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379038 0.000000 3 C 2.483017 1.486611 0.000000 4 C 2.892979 2.517239 1.487871 0.000000 5 C 2.425415 2.764306 2.506333 1.478817 0.000000 6 C 1.420668 2.404433 2.861810 2.483650 1.381304 7 H 4.565926 3.465179 2.137559 2.788386 4.228391 8 H 1.086269 2.154720 3.466088 3.977696 3.400503 9 H 2.159400 1.090910 2.208713 3.486332 3.837753 10 C 3.647083 2.455233 1.340556 2.496999 3.769379 11 C 4.222940 3.779027 2.492237 1.341374 2.458784 12 H 3.418772 3.853972 3.487558 2.195870 1.092601 13 H 2.171463 3.386704 3.950220 3.466471 2.153690 14 H 4.877779 4.652600 3.490705 2.135689 2.728516 15 S 3.068840 2.988969 3.112403 2.738214 2.287170 16 O 3.758450 4.085279 4.448240 3.941755 3.041162 17 O 2.592897 2.045718 2.527109 2.919818 2.913902 18 H 4.920654 4.233026 2.780019 2.137588 3.464952 19 H 4.003993 2.715973 2.135441 3.494924 4.640063 6 7 8 9 10 6 C 0.000000 7 H 4.875039 0.000000 8 H 2.173628 5.485865 0.000000 9 H 3.401800 3.767551 2.515876 0.000000 10 C 4.173814 1.080977 4.508514 2.689013 0.000000 11 C 3.676295 2.748794 5.303730 4.661527 2.975554 12 H 2.149524 4.960818 4.304261 4.921303 4.667345 13 H 1.091980 5.938244 2.487492 4.297781 5.252732 14 H 4.050705 3.773683 5.937046 5.602434 4.054218 15 S 2.731388 4.817648 3.839437 3.675154 4.228584 16 O 3.203615 6.238627 4.270835 4.735000 5.632690 17 O 2.980016 4.272443 3.268244 2.401473 3.470684 18 H 4.590555 2.147379 5.989459 4.953272 2.745447 19 H 4.818896 1.803074 4.677385 2.507490 1.080951 11 12 13 14 15 11 C 0.000000 12 H 2.668807 0.000000 13 H 4.541940 2.487962 0.000000 14 H 1.079439 2.483571 4.730762 0.000000 15 S 3.622503 2.750817 3.382091 3.995182 0.000000 16 O 4.773958 3.157149 3.407294 4.914169 1.443807 17 O 3.995543 3.744876 3.817839 4.683908 1.469977 18 H 1.079660 3.748191 5.517804 1.799409 4.389237 19 H 4.055945 5.609228 5.875102 5.134878 4.877231 16 17 18 19 16 O 0.000000 17 O 2.598004 0.000000 18 H 5.645305 4.537166 0.000000 19 H 6.253295 3.848655 3.773887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5526516 0.9333015 0.8516564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.8075782275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= 0.000013 0.000030 0.000009 Rot= 1.000000 -0.000023 0.000009 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.685613084516E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000864594 -0.000640009 -0.002640639 2 6 -0.003354686 -0.001663329 0.004046622 3 6 0.001197804 -0.000683295 -0.000342924 4 6 -0.000833466 -0.000271910 0.000078993 5 6 -0.001349513 0.000232895 0.004036101 6 6 0.000205549 0.000857941 0.000870661 7 1 0.000048966 0.000020779 -0.000048381 8 1 0.000295971 0.000017127 -0.000255424 9 1 0.000145884 0.000149808 -0.000124842 10 6 0.000353260 0.000164386 -0.000090066 11 6 0.000152975 -0.000075697 -0.000018065 12 1 -0.000365334 0.000192859 0.000589463 13 1 0.000095421 -0.000110920 -0.000016741 14 1 -0.000014639 0.000029079 -0.000001821 15 16 0.014445803 -0.005989991 -0.009101642 16 8 -0.012736144 0.000203425 -0.000578316 17 8 0.002548973 0.007562466 0.003696243 18 1 0.000019417 0.000001818 -0.000085366 19 1 0.000008352 0.000002568 -0.000013855 ------------------------------------------------------------------- Cartesian Forces: Max 0.014445803 RMS 0.003322740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000940839 Magnitude of corrector gradient = 0.0172821354 Magnitude of analytic gradient = 0.0250861369 Magnitude of difference = 0.0134308259 Angle between gradients (degrees)= 30.4356 Pt 25 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000319614 at pt 62 Maximum DWI gradient std dev = 1.464843480 at pt 2 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060257 -1.610100 1.199054 2 6 0 -0.753243 -1.569961 0.086245 3 6 0 -1.617547 -0.386220 -0.161555 4 6 0 -1.110578 0.904497 0.377593 5 6 0 0.138982 0.813658 1.163886 6 6 0 0.514301 -0.381025 1.747725 7 1 0 -3.472464 0.297949 -0.974388 8 1 0 0.468574 -2.546629 1.568184 9 1 0 -0.952571 -2.463959 -0.506211 10 6 0 -2.788531 -0.520847 -0.800225 11 6 0 -1.733037 2.078137 0.192496 12 1 0 0.557274 1.756669 1.524208 13 1 0 1.255805 -0.400173 2.549052 14 1 0 -1.372472 3.013047 0.593934 15 16 0 1.339289 0.397462 -0.737714 16 8 0 2.733068 0.500013 -0.386317 17 8 0 0.645573 -0.814460 -1.195435 18 1 0 -2.652455 2.186274 -0.363135 19 1 0 -3.146941 -1.461962 -1.193089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379034 0.000000 3 C 2.482774 1.486496 0.000000 4 C 2.892896 2.517045 1.487834 0.000000 5 C 2.425291 2.763877 2.506371 1.479158 0.000000 6 C 1.420500 2.404319 2.861845 2.483960 1.381666 7 H 4.565590 3.465284 2.137639 2.788236 4.228559 8 H 1.086309 2.154730 3.465728 3.977625 3.400532 9 H 2.159357 1.090857 2.208615 3.486054 3.837120 10 C 3.646804 2.455375 1.340607 2.496875 3.769479 11 C 4.222813 3.778876 2.492337 1.341323 2.459057 12 H 3.418755 3.853785 3.487638 2.196054 1.092735 13 H 2.171579 3.386753 3.950157 3.466579 2.153919 14 H 4.877742 4.652436 3.490823 2.135738 2.728855 15 S 3.068761 2.988035 3.112715 2.739132 2.286927 16 O 3.756314 4.081969 4.445647 3.939642 3.038220 17 O 2.590214 2.042100 2.524680 2.917756 2.910979 18 H 4.920538 4.232995 2.780178 2.137525 3.465254 19 H 4.003800 2.716275 2.135492 3.494845 4.640158 6 7 8 9 10 6 C 0.000000 7 H 4.874956 0.000000 8 H 2.173515 5.485260 0.000000 9 H 3.401552 3.767916 2.515870 0.000000 10 C 4.173763 1.080982 4.507980 2.689402 0.000000 11 C 3.676512 2.748872 5.303590 4.661326 2.975614 12 H 2.149777 4.960810 4.304437 4.920969 4.667385 13 H 1.091934 5.937890 2.487792 4.297764 5.252512 14 H 4.051033 3.773773 5.937054 5.602164 4.054296 15 S 2.732042 4.818598 3.839659 3.673411 4.229196 16 O 3.202076 6.236608 4.269665 4.731114 5.630411 17 O 2.977799 4.271363 3.266394 2.397903 3.469218 18 H 4.590762 2.147514 5.989256 4.953256 2.745554 19 H 4.818869 1.803075 4.676866 2.508199 1.080970 11 12 13 14 15 11 C 0.000000 12 H 2.668768 0.000000 13 H 4.541867 2.488015 0.000000 14 H 1.079452 2.483509 4.730793 0.000000 15 S 3.623416 2.752323 3.383197 3.996025 0.000000 16 O 4.771959 3.156480 3.407203 4.912401 1.441047 17 O 3.993902 3.743656 3.816438 4.682324 1.469526 18 H 1.079699 3.748198 5.517702 1.799415 4.390236 19 H 4.056016 5.609323 5.874963 5.134968 4.877610 16 17 18 19 16 O 0.000000 17 O 2.596179 0.000000 18 H 5.643392 4.535870 0.000000 19 H 6.250979 3.847392 3.773985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532620 0.9337997 0.8519983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.8666600504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= 0.000002 0.000008 0.000004 Rot= 1.000000 -0.000010 0.000004 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.678412126769E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618076 -0.000622758 -0.002224632 2 6 -0.003331309 -0.001657889 0.003703373 3 6 0.000958575 -0.000552115 -0.000363194 4 6 -0.000505292 -0.000286789 0.000143004 5 6 -0.001535612 0.000214124 0.004092984 6 6 0.000102360 0.000935463 0.000706023 7 1 0.000058289 0.000017883 -0.000038789 8 1 0.000288475 0.000033415 -0.000267547 9 1 0.000100219 0.000092167 -0.000120725 10 6 0.000410027 0.000133242 -0.000080684 11 6 0.000104804 -0.000048010 -0.000030597 12 1 -0.000341010 0.000098577 0.000480160 13 1 0.000090331 -0.000121539 -0.000027643 14 1 -0.000014979 0.000007564 0.000000130 15 16 0.012274014 -0.005727255 -0.009233255 16 8 -0.010332478 0.000433458 -0.000035367 17 8 0.002244276 0.007033968 0.003370008 18 1 0.000033833 0.000002511 -0.000068503 19 1 0.000013552 0.000013983 -0.000004746 ------------------------------------------------------------------- Cartesian Forces: Max 0.012274014 RMS 0.002955362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000217983 Magnitude of corrector gradient = 0.0197443860 Magnitude of analytic gradient = 0.0223124935 Magnitude of difference = 0.0062206055 Angle between gradients (degrees)= 15.5136 Pt 25 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000335524 at pt 60 Maximum DWI gradient std dev = 1.479070053 at pt 3 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060392 -1.610022 1.198883 2 6 0 -0.752632 -1.569678 0.085609 3 6 0 -1.617382 -0.386194 -0.161721 4 6 0 -1.110578 0.904519 0.377561 5 6 0 0.139362 0.813642 1.163474 6 6 0 0.514296 -0.381153 1.747770 7 1 0 -3.472594 0.297822 -0.974028 8 1 0 0.468343 -2.546681 1.568094 9 1 0 -0.951580 -2.463552 -0.507139 10 6 0 -2.788485 -0.520898 -0.800167 11 6 0 -1.733051 2.078152 0.192549 12 1 0 0.557134 1.756657 1.524471 13 1 0 1.255399 -0.400209 2.549457 14 1 0 -1.372460 3.013079 0.593925 15 16 0 1.339541 0.397359 -0.737875 16 8 0 2.732208 0.499946 -0.386179 17 8 0 0.644928 -0.814371 -1.194305 18 1 0 -2.652537 2.186278 -0.362982 19 1 0 -3.146811 -1.461986 -1.193178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379135 0.000000 3 C 2.482725 1.486472 0.000000 4 C 2.892863 2.516945 1.487822 0.000000 5 C 2.425208 2.763632 2.506372 1.479280 0.000000 6 C 1.420361 2.404263 2.861858 2.484078 1.381851 7 H 4.565457 3.465339 2.137646 2.788188 4.228618 8 H 1.086311 2.154780 3.465576 3.977580 3.400546 9 H 2.159423 1.090844 2.208624 3.485954 3.836809 10 C 3.646710 2.455450 1.340612 2.496844 3.769506 11 C 4.222768 3.778799 2.492366 1.341311 2.459189 12 H 3.418667 3.853610 3.487631 2.196088 1.092762 13 H 2.171575 3.386797 3.950133 3.466597 2.154047 14 H 4.877714 4.652336 3.490851 2.135748 2.729014 15 S 3.068685 2.987398 3.112764 2.739432 2.286668 16 O 3.755394 4.080446 4.444610 3.938779 3.036887 17 O 2.588840 2.040060 2.523413 2.916702 2.909493 18 H 4.920497 4.232974 2.780227 2.137509 3.465386 19 H 4.003751 2.716429 2.135506 3.494827 4.640175 6 7 8 9 10 6 C 0.000000 7 H 4.874883 0.000000 8 H 2.173455 5.484940 0.000000 9 H 3.401440 3.768114 2.515886 0.000000 10 C 4.173712 1.080988 4.507703 2.689608 0.000000 11 C 3.676609 2.748907 5.303521 4.661259 2.975649 12 H 2.149866 4.960787 4.304474 4.920753 4.667372 13 H 1.091924 5.937686 2.487945 4.297780 5.252385 14 H 4.051175 3.773812 5.937044 5.602050 4.054332 15 S 2.732314 4.818954 3.839772 3.672504 4.229382 16 O 3.201438 6.235863 4.269216 4.729402 5.629526 17 O 2.976668 4.270771 3.265414 2.396004 3.468400 18 H 4.590839 2.147588 5.989144 4.953276 2.745617 19 H 4.818826 1.803076 4.676594 2.508550 1.080973 11 12 13 14 15 11 C 0.000000 12 H 2.668768 0.000000 13 H 4.541819 2.488019 0.000000 14 H 1.079452 2.483515 4.730780 0.000000 15 S 3.623751 2.752827 3.383747 3.996327 0.000000 16 O 4.771184 3.156082 3.407228 4.911695 1.440048 17 O 3.993099 3.742945 3.815752 4.681560 1.469390 18 H 1.079704 3.748205 5.517624 1.799408 4.390610 19 H 4.056049 5.609321 5.874874 5.135004 4.877686 16 17 18 19 16 O 0.000000 17 O 2.595618 0.000000 18 H 5.642671 4.535226 0.000000 19 H 6.250063 3.846647 3.774038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5535712 0.9340417 0.8521569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.8942527094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= 0.000002 0.000003 0.000001 Rot= 1.000000 -0.000005 0.000002 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.676516325490E-02 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000539063 -0.000610971 -0.002084827 2 6 -0.003283213 -0.001643119 0.003568412 3 6 0.000879339 -0.000503517 -0.000364014 4 6 -0.000392648 -0.000283227 0.000158740 5 6 -0.001597562 0.000211989 0.004084244 6 6 0.000068888 0.000939259 0.000648989 7 1 0.000060189 0.000016252 -0.000035021 8 1 0.000285501 0.000037582 -0.000268526 9 1 0.000084063 0.000073229 -0.000116968 10 6 0.000421522 0.000123452 -0.000080288 11 6 0.000094741 -0.000047073 -0.000031004 12 1 -0.000325194 0.000073469 0.000441106 13 1 0.000086246 -0.000122518 -0.000033511 14 1 -0.000014843 0.000001996 0.000002206 15 16 0.011472568 -0.005580334 -0.009228116 16 8 -0.009449443 0.000511825 0.000161255 17 8 0.002097413 0.006783458 0.003242800 18 1 0.000036725 0.000002258 -0.000063242 19 1 0.000014772 0.000015991 -0.000002235 ------------------------------------------------------------------- Cartesian Forces: Max 0.011472568 RMS 0.002817208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000055985 Magnitude of corrector gradient = 0.0202658513 Magnitude of analytic gradient = 0.0212694575 Magnitude of difference = 0.0030922503 Angle between gradients (degrees)= 8.0784 Pt 25 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000344837 at pt 61 Maximum DWI gradient std dev = 1.486785617 at pt 3 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 = 0.27210 NET REACTION COORDINATE UP TO THIS POINT = 0.27210 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059101 -1.612316 1.195196 2 6 0 -0.767353 -1.576893 0.100079 3 6 0 -1.616874 -0.387472 -0.160996 4 6 0 -1.110785 0.903515 0.378950 5 6 0 0.129323 0.814688 1.180977 6 6 0 0.514049 -0.377968 1.749300 7 1 0 -3.468725 0.299809 -0.979102 8 1 0 0.481734 -2.545126 1.558417 9 1 0 -0.961801 -2.466904 -0.499787 10 6 0 -2.787410 -0.520039 -0.801235 11 6 0 -1.732490 2.077570 0.191970 12 1 0 0.547342 1.758665 1.537817 13 1 0 1.261405 -0.404315 2.544832 14 1 0 -1.373422 3.012315 0.595079 15 16 0 1.348889 0.392591 -0.749496 16 8 0 2.725124 0.503326 -0.383528 17 8 0 0.651321 -0.802624 -1.196388 18 1 0 -2.649622 2.186073 -0.367435 19 1 0 -3.147438 -1.461220 -1.192253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372429 0.000000 3 C 2.479595 1.484779 0.000000 4 C 2.892109 2.519551 1.488057 0.000000 5 C 2.428061 2.773451 2.509040 1.479528 0.000000 6 C 1.427453 2.408182 2.861845 2.481964 1.376022 7 H 4.563918 3.461799 2.137991 2.787229 4.228119 8 H 1.086592 2.150452 3.466411 3.977485 3.399266 9 H 2.155349 1.090764 2.206340 3.486272 3.845043 10 C 3.644371 2.451518 1.340759 2.496080 3.770675 11 C 4.222738 3.780878 2.492867 1.341598 2.457509 12 H 3.423343 3.862831 3.489370 2.196279 1.092322 13 H 2.174010 3.386387 3.950478 3.468248 2.151204 14 H 4.878471 4.655446 3.491342 2.136054 2.726001 15 S 3.076529 3.013158 3.122592 2.753984 2.322118 16 O 3.751798 4.093725 4.438016 3.931377 3.046770 17 O 2.593453 2.071944 2.527666 2.915067 2.922335 18 H 4.920037 4.233371 2.780706 2.137772 3.464219 19 H 4.000580 2.710777 2.135194 3.494081 4.642105 6 7 8 9 10 6 C 0.000000 7 H 4.875044 0.000000 8 H 2.175788 5.489880 0.000000 9 H 3.405903 3.764188 2.515177 0.000000 10 C 4.174332 1.080729 4.511790 2.685890 0.000000 11 C 3.674491 2.747063 5.304648 4.660979 2.974371 12 H 2.147332 4.959026 4.304340 4.927958 4.667358 13 H 1.091836 5.940373 2.482735 4.297280 5.253805 14 H 4.048308 3.771741 5.937574 5.602678 4.052971 15 S 2.744940 4.823975 3.835179 3.684881 4.236100 16 O 3.196011 6.225745 4.254058 4.735947 5.622259 17 O 2.979304 4.270521 3.264050 2.420173 3.472876 18 H 4.589520 2.145474 5.991540 4.951409 2.744123 19 H 4.820027 1.802743 4.681018 2.503581 1.080896 11 12 13 14 15 11 C 0.000000 12 H 2.666579 0.000000 13 H 4.545230 2.490470 0.000000 14 H 1.079433 2.479865 4.734681 0.000000 15 S 3.635988 2.782164 3.390473 4.010213 0.000000 16 O 4.762328 3.163886 3.397289 4.904159 1.428362 17 O 3.988184 3.747918 3.811506 4.675757 1.454254 18 H 1.079740 3.746097 5.521553 1.799387 4.398936 19 H 4.054773 5.610022 5.875436 5.133634 4.883606 16 17 18 19 16 O 0.000000 17 O 2.582036 0.000000 18 H 5.632033 4.529426 0.000000 19 H 6.245035 3.855429 3.772386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5492070 0.9313712 0.8514276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.7959641964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= 0.000052 -0.000019 -0.000017 Rot= 1.000000 -0.000039 -0.000007 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.566204599579E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-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=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.86D-04 Max=4.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.74D-05 Max=6.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.74D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.96D-08 Max=8.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=2.15D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.93D-09 Max=3.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034646 -0.000552911 -0.000459011 2 6 -0.004426827 -0.002054928 0.003917267 3 6 -0.000157352 -0.000368496 0.000551098 4 6 -0.000174125 -0.000273202 0.000609779 5 6 -0.003202808 0.000398388 0.005021070 6 6 -0.000053212 0.000469156 0.000548140 7 1 0.000107160 0.000067761 -0.000177505 8 1 0.000287036 0.000072836 -0.000217401 9 1 -0.000388202 -0.000124082 0.000325400 10 6 0.000243942 0.000341373 -0.000412612 11 6 0.000211221 -0.000211431 -0.000236142 12 1 -0.000252883 0.000074040 0.000375893 13 1 0.000140405 -0.000075994 -0.000123894 14 1 -0.000030189 -0.000019523 0.000037365 15 16 0.006167738 -0.002330826 -0.009106208 16 8 -0.000208644 0.001783610 0.001734833 17 8 0.001708026 0.002789547 -0.002270637 18 1 0.000094186 -0.000005677 -0.000146235 19 1 -0.000030825 0.000020360 0.000028800 ------------------------------------------------------------------- Cartesian Forces: Max 0.009106208 RMS 0.001993379 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 = 0.000006597 at pt 68 Maximum DWI gradient std dev = 0.058464766 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059448 -1.612161 1.195139 2 6 0 -0.766577 -1.576541 0.099054 3 6 0 -1.616736 -0.387398 -0.161152 4 6 0 -1.110741 0.903563 0.378976 5 6 0 0.129740 0.814681 1.180419 6 6 0 0.514031 -0.378274 1.749385 7 1 0 -3.468874 0.299689 -0.978688 8 1 0 0.481446 -2.545158 1.558286 9 1 0 -0.960910 -2.466590 -0.500698 10 6 0 -2.787360 -0.520085 -0.801160 11 6 0 -1.732492 2.077583 0.192050 12 1 0 0.547167 1.758597 1.538228 13 1 0 1.260836 -0.404309 2.545398 14 1 0 -1.373402 3.012335 0.595128 15 16 0 1.349013 0.392583 -0.749975 16 8 0 2.724903 0.503492 -0.382826 17 8 0 0.649985 -0.802991 -1.195011 18 1 0 -2.649661 2.186088 -0.367274 19 1 0 -3.147303 -1.461241 -1.192323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372949 0.000000 3 C 2.479751 1.484769 0.000000 4 C 2.892115 2.519468 1.488069 0.000000 5 C 2.427905 2.773207 2.508981 1.479528 0.000000 6 C 1.426994 2.408193 2.861888 2.482138 1.376424 7 H 4.563963 3.461818 2.137959 2.787240 4.228118 8 H 1.086481 2.150613 3.466232 3.977374 3.399264 9 H 2.155700 1.090713 2.206454 3.486288 3.844790 10 C 3.644469 2.451540 1.340737 2.496106 3.770641 11 C 4.222730 3.780776 2.492847 1.341581 2.457580 12 H 3.423097 3.862680 3.489365 2.196272 1.092360 13 H 2.173808 3.386611 3.950459 3.468183 2.151391 14 H 4.878425 4.655331 3.491326 2.136032 2.726111 15 S 3.076597 3.012312 3.122620 2.754273 2.321900 16 O 3.751081 4.092576 4.437641 3.930975 3.045562 17 O 2.591583 2.068726 2.525788 2.913746 2.920648 18 H 4.920071 4.233302 2.780693 2.137764 3.464272 19 H 4.000750 2.710868 2.135201 3.494118 4.642061 6 7 8 9 10 6 C 0.000000 7 H 4.874993 0.000000 8 H 2.175538 5.489483 0.000000 9 H 3.405788 3.764394 2.515150 0.000000 10 C 4.174276 1.080744 4.511430 2.686090 0.000000 11 C 3.674696 2.747100 5.304512 4.660981 2.974407 12 H 2.147534 4.959019 4.304304 4.927852 4.667355 13 H 1.091802 5.940115 2.482956 4.297425 5.253642 14 H 4.048572 3.771783 5.937496 5.602642 4.053010 15 S 2.745581 4.824208 3.835501 3.684122 4.236174 16 O 3.195588 6.225710 4.253855 4.735028 5.622078 17 O 2.977975 4.269391 3.262544 2.417563 3.471382 18 H 4.589678 2.145562 5.991352 4.951474 2.744192 19 H 4.819941 1.802754 4.680656 2.503874 1.080898 11 12 13 14 15 11 C 0.000000 12 H 2.666607 0.000000 13 H 4.545112 2.490357 0.000000 14 H 1.079434 2.479895 4.734577 0.000000 15 S 3.636250 2.782953 3.391504 4.010479 0.000000 16 O 4.761997 3.163586 3.397365 4.903752 1.428346 17 O 3.987209 3.747386 3.810872 4.674976 1.454680 18 H 1.079730 3.746118 5.521395 1.799373 4.399150 19 H 4.054806 5.610025 5.875317 5.133672 4.883564 16 17 18 19 16 O 0.000000 17 O 2.582988 0.000000 18 H 5.631813 4.528510 0.000000 19 H 6.244859 3.853919 3.772447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5494342 0.9315652 0.8515345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.8157202755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000002 0.000002 0.000006 Rot= 1.000000 -0.000006 0.000002 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.568720473439E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189147 -0.000597669 -0.000616866 2 6 -0.004174418 -0.001991359 0.004022615 3 6 -0.000187647 -0.000327886 0.000550799 4 6 -0.000107847 -0.000289198 0.000592684 5 6 -0.003145130 0.000293219 0.005014038 6 6 -0.000085617 0.000656101 0.000450285 7 1 0.000105234 0.000064486 -0.000171753 8 1 0.000302355 0.000032981 -0.000196857 9 1 -0.000383576 -0.000139047 0.000311249 10 6 0.000220578 0.000337529 -0.000419311 11 6 0.000197628 -0.000192932 -0.000233518 12 1 -0.000235364 0.000038835 0.000326513 13 1 0.000149982 -0.000075555 -0.000114915 14 1 -0.000031088 -0.000022303 0.000037916 15 16 0.005926556 -0.002342227 -0.008902477 16 8 -0.000192679 0.001729942 0.001699137 17 8 0.001767515 0.002809485 -0.002234775 18 1 0.000092026 -0.000006182 -0.000142092 19 1 -0.000029361 0.000021780 0.000027329 ------------------------------------------------------------------- Cartesian Forces: Max 0.008902477 RMS 0.001955369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001735 Magnitude of corrector gradient = 0.0147553615 Magnitude of analytic gradient = 0.0147627087 Magnitude of difference = 0.0000564713 Angle between gradients (degrees)= 0.2174 Pt 26 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006106 at pt 68 Maximum DWI gradient std dev = 0.047176561 at pt 39 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 = 0.28782 NET REACTION COORDINATE UP TO THIS POINT = 0.55992 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058453 -1.614514 1.193591 2 6 0 -0.782905 -1.584025 0.115357 3 6 0 -1.618282 -0.388787 -0.158128 4 6 0 -1.111781 0.902318 0.381717 5 6 0 0.117579 0.815490 1.199227 6 6 0 0.513948 -0.375840 1.751120 7 1 0 -3.463668 0.303267 -0.987980 8 1 0 0.494016 -2.543904 1.550871 9 1 0 -0.980595 -2.473581 -0.483853 10 6 0 -2.786808 -0.518500 -0.803044 11 6 0 -1.731734 2.076908 0.190827 12 1 0 0.536247 1.760143 1.552807 13 1 0 1.268194 -0.407256 2.539963 14 1 0 -1.374752 3.011412 0.596403 15 16 0 1.356946 0.389870 -0.761510 16 8 0 2.725760 0.508384 -0.378729 17 8 0 0.656670 -0.796015 -1.204792 18 1 0 -2.645087 2.185970 -0.374718 19 1 0 -3.149101 -1.459929 -1.191301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367992 0.000000 3 C 2.478103 1.483658 0.000000 4 C 2.891891 2.522104 1.488264 0.000000 5 C 2.430730 2.782682 2.511158 1.478915 0.000000 6 C 1.432699 2.411900 2.862133 2.480312 1.371482 7 H 4.565356 3.459149 2.138468 2.786810 4.227480 8 H 1.086798 2.147696 3.467998 3.977682 3.398660 9 H 2.152077 1.090616 2.204338 3.487566 3.854443 10 C 3.644628 2.448353 1.340968 2.495616 3.771484 11 C 4.223376 3.782645 2.492849 1.341806 2.455200 12 H 3.427190 3.871677 3.491017 2.196204 1.092095 13 H 2.175698 3.386814 3.951175 3.469480 2.148626 14 H 4.879539 4.658297 3.491415 2.136240 2.722595 15 S 3.086432 3.040415 3.134064 2.768426 2.358319 16 O 3.754119 4.114975 4.441202 3.931943 3.063799 17 O 2.603853 2.106212 2.537075 2.920405 2.943956 18 H 4.920610 4.233291 2.780398 2.137986 3.462347 19 H 4.000001 2.705852 2.134993 3.493604 4.643636 6 7 8 9 10 6 C 0.000000 7 H 4.877016 0.000000 8 H 2.177384 5.496855 0.000000 9 H 3.410173 3.759080 2.513867 0.000000 10 C 4.176015 1.080575 4.517409 2.680789 0.000000 11 C 3.673360 2.744993 5.306184 4.661154 2.972727 12 H 2.145285 4.957561 4.304255 4.936923 4.667435 13 H 1.091855 5.944893 2.478491 4.297699 5.256531 14 H 4.046485 3.769335 5.938421 5.604236 4.051251 15 S 2.758671 4.826708 3.833900 3.706824 4.242353 16 O 3.195343 6.222722 4.245056 4.758175 5.623428 17 O 2.989036 4.269967 3.267301 2.452472 3.477925 18 H 4.589288 2.142600 5.994462 4.949127 2.741844 19 H 4.821931 1.802540 4.686876 2.496075 1.080873 11 12 13 14 15 11 C 0.000000 12 H 2.664408 0.000000 13 H 4.548525 2.491554 0.000000 14 H 1.079456 2.476349 4.738131 0.000000 15 S 3.645955 2.811984 3.397500 4.022261 0.000000 16 O 4.759613 3.176743 3.388459 4.902064 1.426260 17 O 3.988222 3.762021 3.814222 4.676268 1.446793 18 H 1.079791 3.744005 5.525754 1.799494 4.403618 19 H 4.053199 5.610774 5.877324 5.131967 4.889881 16 17 18 19 16 O 0.000000 17 O 2.581660 0.000000 18 H 5.626749 4.525799 0.000000 19 H 6.248881 3.863270 3.770069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5421633 0.9268595 0.8493906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.4721277190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000040 -0.000038 0.000040 Rot= 1.000000 0.000008 0.000002 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.458745235250E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-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=1.41D-02 Max=1.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.64D-05 Max=6.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.08D-05 Max=3.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.29D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.77D-08 Max=8.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.73D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.89D-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 -0.000155331 -0.000536244 -0.000063545 2 6 -0.004711413 -0.002008244 0.004603611 3 6 -0.000672526 -0.000475894 0.001093709 4 6 -0.000466418 -0.000371109 0.000971647 5 6 -0.003507594 0.000275232 0.005132598 6 6 0.000029305 0.000333296 0.000548115 7 1 0.000150615 0.000087477 -0.000252286 8 1 0.000244067 0.000069334 -0.000172207 9 1 -0.000548256 -0.000201474 0.000478897 10 6 0.000132703 0.000531091 -0.000595517 11 6 0.000228803 -0.000202759 -0.000431642 12 1 -0.000303351 0.000043647 0.000398959 13 1 0.000151381 -0.000054376 -0.000148174 14 1 -0.000032338 -0.000022860 0.000021255 15 16 0.006161182 -0.001513876 -0.008183962 16 8 0.000468648 0.001855464 0.001366355 17 8 0.002751254 0.002149255 -0.004594125 18 1 0.000132582 -0.000000148 -0.000196467 19 1 -0.000053312 0.000042188 0.000022780 ------------------------------------------------------------------- Cartesian Forces: Max 0.008183962 RMS 0.002044070 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 = 0.000002285 at pt 25 Maximum DWI gradient std dev = 0.013353800 at pt 13 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 = 0.30016 NET REACTION COORDINATE UP TO THIS POINT = 0.86009 # 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 0.057466 -1.616560 1.193274 2 6 0 -0.799059 -1.590838 0.131883 3 6 0 -1.620953 -0.390418 -0.153856 4 6 0 -1.113800 0.900848 0.385399 5 6 0 0.105625 0.815893 1.216860 6 6 0 0.514163 -0.374111 1.752993 7 1 0 -3.457681 0.307708 -0.998975 8 1 0 0.504152 -2.542911 1.545294 9 1 0 -1.003075 -2.481467 -0.463553 10 6 0 -2.786522 -0.516538 -0.805309 11 6 0 -1.730950 2.076265 0.189123 12 1 0 0.523742 1.761277 1.568658 13 1 0 1.275288 -0.409463 2.534992 14 1 0 -1.375790 3.010617 0.596701 15 16 0 1.364579 0.387937 -0.771702 16 8 0 2.727433 0.513147 -0.375555 17 8 0 0.664748 -0.790384 -1.217792 18 1 0 -2.639901 2.186079 -0.383426 19 1 0 -3.151450 -1.458034 -1.190879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364129 0.000000 3 C 2.476949 1.482621 0.000000 4 C 2.891690 2.524249 1.488412 0.000000 5 C 2.433044 2.790696 2.512991 1.478358 0.000000 6 C 1.437198 2.415155 2.862702 2.479132 1.367644 7 H 4.567825 3.457107 2.138966 2.786052 4.226740 8 H 1.087002 2.145351 3.469353 3.977763 3.398272 9 H 2.148927 1.090590 2.202311 3.488988 3.863365 10 C 3.645908 2.445906 1.341210 2.494948 3.772141 11 C 4.224181 3.784090 2.492841 1.342014 2.453118 12 H 3.430468 3.879537 3.492359 2.195902 1.091941 13 H 2.177241 3.387254 3.952022 3.470649 2.146411 14 H 4.880664 4.660693 3.491487 2.136448 2.719559 15 S 3.096398 3.068118 3.146581 2.782863 2.392173 16 O 3.758403 4.137680 4.446802 3.935027 3.082421 17 O 2.620037 2.145945 2.552716 2.931505 2.969895 18 H 4.921568 4.233124 2.780160 2.138198 3.460670 19 H 4.000807 2.702051 2.134863 3.492992 4.645050 6 7 8 9 10 6 C 0.000000 7 H 4.879934 0.000000 8 H 2.178746 5.504130 0.000000 9 H 3.414094 3.753834 2.512165 0.000000 10 C 4.178482 1.080437 4.523279 2.675524 0.000000 11 C 3.672950 2.742439 5.307698 4.661406 2.970816 12 H 2.143351 4.955537 4.304296 4.945901 4.667120 13 H 1.091825 5.950147 2.475025 4.298302 5.259978 14 H 4.045407 3.766454 5.939333 5.605894 4.049274 15 S 2.770922 4.828280 3.833885 3.732857 4.248628 16 O 3.196327 6.219847 4.239355 4.784574 5.625712 17 O 3.003585 4.271780 3.275940 2.492041 3.486602 18 H 4.589878 2.139145 5.997363 4.946878 2.739273 19 H 4.824727 1.802345 4.693295 2.488360 1.080857 11 12 13 14 15 11 C 0.000000 12 H 2.661949 0.000000 13 H 4.551858 2.492134 0.000000 14 H 1.079478 2.472605 4.741533 0.000000 15 S 3.654578 2.840838 3.402652 4.032444 0.000000 16 O 4.758086 3.192812 3.381008 4.900926 1.424774 17 O 3.992048 3.780894 3.821157 4.680148 1.441249 18 H 1.079844 3.741621 5.530163 1.799580 4.406806 19 H 4.051356 5.611243 5.880273 5.130034 4.896717 16 17 18 19 16 O 0.000000 17 O 2.581323 0.000000 18 H 5.622014 4.525064 0.000000 19 H 6.253924 3.874254 3.767389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5343675 0.9216956 0.8469599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0734481949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000103 -0.000031 0.000071 Rot= 1.000000 0.000030 0.000016 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.341203976205E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-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=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.50D-05 Max=7.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.93D-05 Max=3.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.83D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.95D-07 Max=4.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.73D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.62D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.55D-09 Max=3.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185409 -0.000487473 0.000190354 2 6 -0.004836926 -0.001921754 0.004858477 3 6 -0.000998543 -0.000547056 0.001435299 4 6 -0.000736702 -0.000451258 0.001260449 5 6 -0.003579646 0.000156390 0.005076374 6 6 0.000090932 0.000218533 0.000587993 7 1 0.000178315 0.000102393 -0.000289390 8 1 0.000207361 0.000054822 -0.000137482 9 1 -0.000611973 -0.000212202 0.000565992 10 6 0.000086721 0.000647639 -0.000718414 11 6 0.000245632 -0.000216680 -0.000577198 12 1 -0.000343861 0.000031343 0.000432423 13 1 0.000151472 -0.000043721 -0.000139013 14 1 -0.000022801 -0.000021144 -0.000004917 15 16 0.006202581 -0.001234946 -0.007740809 16 8 0.000713761 0.001901308 0.001117210 17 8 0.003351937 0.001963737 -0.005698185 18 1 0.000151657 0.000001638 -0.000224045 19 1 -0.000064507 0.000058431 0.000004882 ------------------------------------------------------------------- Cartesian Forces: Max 0.007740809 RMS 0.002099710 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 = 0.000001812 at pt 45 Maximum DWI gradient std dev = 0.009337222 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30113 NET REACTION COORDINATE UP TO THIS POINT = 1.16122 # 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 0.056478 -1.618366 1.193733 2 6 0 -0.814871 -1.597045 0.148386 3 6 0 -1.624460 -0.392198 -0.148702 4 6 0 -1.116554 0.899178 0.389863 5 6 0 0.093922 0.815944 1.233614 6 6 0 0.514532 -0.372875 1.754956 7 1 0 -3.451166 0.312687 -1.010852 8 1 0 0.512482 -2.542194 1.540983 9 1 0 -1.026967 -2.489677 -0.441221 10 6 0 -2.786372 -0.514331 -0.807880 11 6 0 -1.730124 2.075588 0.187055 12 1 0 0.510227 1.762033 1.585323 13 1 0 1.281960 -0.411236 2.530556 14 1 0 -1.376379 3.009926 0.595951 15 16 0 1.372094 0.386361 -0.781155 16 8 0 2.729481 0.517892 -0.372970 17 8 0 0.673600 -0.785386 -1.232480 18 1 0 -2.634376 2.186218 -0.392815 19 1 0 -3.154015 -1.455646 -1.191260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361049 0.000000 3 C 2.476120 1.481672 0.000000 4 C 2.891407 2.525956 1.488514 0.000000 5 C 2.434924 2.797524 2.514606 1.477868 0.000000 6 C 1.440845 2.418052 2.863490 2.478313 1.364551 7 H 4.570856 3.455570 2.139397 2.785029 4.225937 8 H 1.087189 2.143478 3.470452 3.977672 3.398053 9 H 2.146185 1.090602 2.200450 3.490424 3.871511 10 C 3.647896 2.444081 1.341444 2.494171 3.772721 11 C 4.225002 3.785158 2.492763 1.342215 2.451353 12 H 3.433122 3.886397 3.493486 2.195463 1.091830 13 H 2.178547 3.387858 3.952982 3.471688 2.144636 14 H 4.881752 4.662594 3.491489 2.136642 2.716975 15 S 3.106438 3.095281 3.159983 2.797791 2.424368 16 O 3.763389 4.160193 4.453691 3.939451 3.100986 17 O 2.638409 2.186579 2.571041 2.945234 2.996982 18 H 4.922671 4.232798 2.779883 2.138421 3.459268 19 H 4.002741 2.699303 2.134803 3.492333 4.646421 6 7 8 9 10 6 C 0.000000 7 H 4.883282 0.000000 8 H 2.179848 5.511144 0.000000 9 H 3.417640 3.748928 2.510337 0.000000 10 C 4.181400 1.080328 4.528998 2.670568 0.000000 11 C 3.673113 2.739486 5.309078 4.661631 2.968710 12 H 2.141640 4.953116 4.304456 4.954481 4.666564 13 H 1.091775 5.955511 2.472314 4.299130 5.263754 14 H 4.045019 3.763196 5.940279 5.607445 4.047123 15 S 2.782752 4.829288 3.835061 3.760671 4.254974 16 O 3.198051 6.216864 4.235850 4.812591 5.628434 17 O 3.019973 4.274175 3.287009 2.534290 3.496450 18 H 4.591024 2.135235 6.000014 4.944704 2.736484 19 H 4.828128 1.802179 4.699887 2.481151 1.080840 11 12 13 14 15 11 C 0.000000 12 H 2.659444 0.000000 13 H 4.555100 2.492415 0.000000 14 H 1.079499 2.468882 4.744872 0.000000 15 S 3.662605 2.869757 3.407596 4.041487 0.000000 16 O 4.756902 3.210590 3.374768 4.899707 1.423522 17 O 3.997266 3.802111 3.830213 4.685078 1.436864 18 H 1.079889 3.739184 5.534487 1.799641 4.409319 19 H 4.049300 5.611554 5.883925 5.127908 4.903757 16 17 18 19 16 O 0.000000 17 O 2.581460 0.000000 18 H 5.617354 4.525281 0.000000 19 H 6.259391 3.886075 3.764400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5263992 0.9162787 0.8443843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6491875029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000140 -0.000027 0.000086 Rot= 1.000000 0.000043 0.000027 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.220638407620E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.39D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.40D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.67D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=8.32D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.57D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.70D-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 -0.000216963 -0.000435227 0.000340341 2 6 -0.004699746 -0.001763121 0.004856923 3 6 -0.001226547 -0.000575228 0.001659843 4 6 -0.000935772 -0.000501788 0.001473167 5 6 -0.003493911 0.000028694 0.004864208 6 6 0.000113300 0.000134312 0.000601757 7 1 0.000192733 0.000109924 -0.000303796 8 1 0.000172544 0.000040758 -0.000108524 9 1 -0.000631122 -0.000204634 0.000611186 10 6 0.000060958 0.000710044 -0.000799790 11 6 0.000261750 -0.000234879 -0.000672665 12 1 -0.000364816 0.000018663 0.000448012 13 1 0.000144046 -0.000035712 -0.000122307 14 1 -0.000011007 -0.000018640 -0.000030521 15 16 0.006131581 -0.001052048 -0.007337737 16 8 0.000834797 0.001912539 0.000945415 17 8 0.003574207 0.001796772 -0.006172266 18 1 0.000160543 -0.000000215 -0.000236268 19 1 -0.000066576 0.000069786 -0.000016977 ------------------------------------------------------------------- Cartesian Forces: Max 0.007337737 RMS 0.002087423 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= -0.0004626470 Current lowest Hessian eigenvalue = 0.0000572862 Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001241 at pt 45 Maximum DWI gradient std dev = 0.007445147 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30130 NET REACTION COORDINATE UP TO THIS POINT = 1.46252 # 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 0.055479 -1.619977 1.194744 2 6 0 -0.830232 -1.602691 0.164719 3 6 0 -1.628644 -0.394068 -0.142849 4 6 0 -1.119898 0.897346 0.395005 5 6 0 0.082480 0.815677 1.249646 6 6 0 0.514954 -0.372042 1.756988 7 1 0 -3.444264 0.317994 -1.023227 8 1 0 0.519401 -2.541713 1.537584 9 1 0 -1.051638 -2.497942 -0.417521 10 6 0 -2.786286 -0.511964 -0.810704 11 6 0 -1.729235 2.074857 0.184711 12 1 0 0.495969 1.762422 1.602647 13 1 0 1.288177 -0.412724 2.526612 14 1 0 -1.376512 3.009325 0.594234 15 16 0 1.379594 0.385002 -0.790207 16 8 0 2.731756 0.522695 -0.370726 17 8 0 0.682789 -0.780818 -1.248103 18 1 0 -2.628597 2.186286 -0.402638 19 1 0 -3.156576 -1.452863 -1.192499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358578 0.000000 3 C 2.475536 1.480821 0.000000 4 C 2.891022 2.527276 1.488576 0.000000 5 C 2.436423 2.803322 2.516042 1.477428 0.000000 6 C 1.443806 2.420608 2.864416 2.477718 1.362023 7 H 4.574203 3.454478 2.139761 2.783830 4.225111 8 H 1.087364 2.141969 3.471359 3.977426 3.397922 9 H 2.143811 1.090641 2.198787 3.491824 3.878883 10 C 3.650362 2.442802 1.341665 2.493339 3.773260 11 C 4.225775 3.785891 2.492590 1.342404 2.449884 12 H 3.435265 3.892356 3.494451 2.194945 1.091746 13 H 2.179650 3.388542 3.954012 3.472586 2.143202 14 H 4.882792 4.664076 3.491410 2.136820 2.714833 15 S 3.116609 3.121881 3.174196 2.813305 2.455399 16 O 3.768846 4.182310 4.461555 3.944864 3.119312 17 O 2.658045 2.227279 2.591117 2.960696 3.024552 18 H 4.923772 4.232299 2.779500 2.138638 3.458114 19 H 4.005515 2.697474 2.134804 3.491662 4.647776 6 7 8 9 10 6 C 0.000000 7 H 4.886835 0.000000 8 H 2.180740 5.517819 0.000000 9 H 3.420840 3.744467 2.508489 0.000000 10 C 4.184591 1.080247 4.534524 2.666027 0.000000 11 C 3.673657 2.736240 5.310306 4.661793 2.966455 12 H 2.140121 4.950457 4.304691 4.962546 4.665865 13 H 1.091719 5.960814 2.470179 4.300091 5.267711 14 H 4.045156 3.759660 5.941248 5.608848 4.044848 15 S 2.794444 4.829948 3.837214 3.789611 4.261400 16 O 3.200302 6.213766 4.234000 4.841540 5.631420 17 O 3.037406 4.276743 3.299621 2.578104 3.506862 18 H 4.592488 2.130952 6.002361 4.942571 2.733485 19 H 4.831954 1.802041 4.706565 2.474579 1.080820 11 12 13 14 15 11 C 0.000000 12 H 2.657008 0.000000 13 H 4.558216 2.492502 0.000000 14 H 1.079515 2.465330 4.748165 0.000000 15 S 3.670272 2.898936 3.412625 4.049675 0.000000 16 O 4.755855 3.229531 3.369495 4.898198 1.422415 17 O 4.003211 3.824885 3.840632 4.690428 1.433298 18 H 1.079930 3.736809 5.538635 1.799685 4.411398 19 H 4.047075 5.611772 5.888081 5.125638 4.910848 16 17 18 19 16 O 0.000000 17 O 2.582092 0.000000 18 H 5.612659 4.525903 0.000000 19 H 6.265029 3.898135 3.761123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5183901 0.9107077 0.8417201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2119927454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000163 -0.000025 0.000095 Rot= 1.000000 0.000051 0.000037 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.101574814539E-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=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=7.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.62D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.49D-07 Max=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.84D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.55D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.17D-09 Max=3.39D-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 -0.000242771 -0.000383476 0.000442769 2 6 -0.004425652 -0.001570894 0.004688716 3 6 -0.001382226 -0.000575350 0.001794951 4 6 -0.001075050 -0.000524494 0.001615846 5 6 -0.003314375 -0.000081309 0.004550213 6 6 0.000111194 0.000058380 0.000596743 7 1 0.000198157 0.000110410 -0.000302660 8 1 0.000138597 0.000029519 -0.000083933 9 1 -0.000621005 -0.000186477 0.000626588 10 6 0.000051692 0.000729768 -0.000842745 11 6 0.000275635 -0.000249759 -0.000725116 12 1 -0.000369613 0.000005910 0.000447056 13 1 0.000131188 -0.000029121 -0.000105418 14 1 0.000000910 -0.000016074 -0.000052534 15 16 0.005959494 -0.000910461 -0.006919894 16 8 0.000887703 0.001891600 0.000819479 17 8 0.003575458 0.001628902 -0.006274699 18 1 0.000162950 -0.000003587 -0.000237092 19 1 -0.000062286 0.000076514 -0.000038269 ------------------------------------------------------------------- Cartesian Forces: Max 0.006919894 RMS 0.002023741 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 = 0.000000787 at pt 45 Maximum DWI gradient std dev = 0.006188624 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 = 0.30135 NET REACTION COORDINATE UP TO THIS POINT = 1.76387 # 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 0.054425 -1.621439 1.196194 2 6 0 -0.845144 -1.607831 0.180852 3 6 0 -1.633412 -0.395989 -0.136404 4 6 0 -1.123752 0.895389 0.400746 5 6 0 0.071293 0.815119 1.265056 6 6 0 0.515362 -0.371546 1.759074 7 1 0 -3.437076 0.323472 -1.035870 8 1 0 0.525129 -2.541443 1.534921 9 1 0 -1.076682 -2.506079 -0.392874 10 6 0 -2.786218 -0.509505 -0.813736 11 6 0 -1.728273 2.074071 0.182159 12 1 0 0.481207 1.762453 1.620432 13 1 0 1.293955 -0.414014 2.523083 14 1 0 -1.376181 3.008808 0.591640 15 16 0 1.387133 0.383785 -0.799038 16 8 0 2.734182 0.527591 -0.368691 17 8 0 0.692140 -0.776556 -1.264311 18 1 0 -2.622623 2.186241 -0.412722 19 1 0 -3.158980 -1.449779 -1.194594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356588 0.000000 3 C 2.475145 1.480061 0.000000 4 C 2.890547 2.528258 1.488603 0.000000 5 C 2.437590 2.808210 2.517319 1.477027 0.000000 6 C 1.446212 2.422842 2.865426 2.477271 1.359936 7 H 4.577704 3.453760 2.140062 2.782521 4.224290 8 H 1.087522 2.140743 3.472117 3.977056 3.397838 9 H 2.141758 1.090697 2.197317 3.493140 3.885477 10 C 3.653145 2.441985 1.341874 2.492485 3.773774 11 C 4.226473 3.786334 2.492324 1.342579 2.448686 12 H 3.436982 3.897488 3.495277 2.194385 1.091679 13 H 2.180583 3.389246 3.955082 3.473350 2.142033 14 H 4.883781 4.665202 3.491255 2.136985 2.713106 15 S 3.126977 3.147980 3.189172 2.829445 2.485552 16 O 3.774692 4.203999 4.470217 3.951071 3.137321 17 O 2.678544 2.267765 2.612508 2.977462 3.052307 18 H 4.924797 4.231636 2.778993 2.138842 3.457181 19 H 4.008904 2.696418 2.134853 3.490999 4.649119 6 7 8 9 10 6 C 0.000000 7 H 4.890453 0.000000 8 H 2.181466 5.524108 0.000000 9 H 3.423699 3.740490 2.506679 0.000000 10 C 4.187936 1.080190 4.539821 2.661944 0.000000 11 C 3.674452 2.732801 5.311379 4.661867 2.964105 12 H 2.138771 4.947681 4.304970 4.969988 4.665086 13 H 1.091660 5.965961 2.468504 4.301100 5.271744 14 H 4.045693 3.755943 5.942226 5.610076 4.042501 15 S 2.806144 4.830395 3.840231 3.819249 4.267907 16 O 3.202966 6.210573 4.233512 4.870978 5.634576 17 O 3.055510 4.279331 3.313369 2.622858 3.517571 18 H 4.594118 2.126395 6.004386 4.940465 2.730315 19 H 4.836066 1.801930 4.713241 2.468702 1.080796 11 12 13 14 15 11 C 0.000000 12 H 2.654719 0.000000 13 H 4.561179 2.492458 0.000000 14 H 1.079526 2.462053 4.751401 0.000000 15 S 3.677712 2.928355 3.417844 4.057171 0.000000 16 O 4.754843 3.249214 3.365001 4.896301 1.421415 17 O 4.009582 3.848740 3.852009 4.695902 1.430344 18 H 1.079967 3.734578 5.542550 1.799716 4.413188 19 H 4.044736 5.611931 5.892585 5.123281 4.917882 16 17 18 19 16 O 0.000000 17 O 2.583190 0.000000 18 H 5.607889 4.526701 0.000000 19 H 6.270683 3.910143 3.757611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5103947 0.9050319 0.8389910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7678143996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000178 -0.000024 0.000100 Rot= 1.000000 0.000057 0.000044 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131178792685E-03 A.U. after 14 cycles NFock= 13 Conv=0.83D-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=1.75D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.67D-06 Max=8.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.42D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.54D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.04D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273798 -0.000338123 0.000511517 2 6 -0.004093736 -0.001377083 0.004432481 3 6 -0.001476144 -0.000556379 0.001856674 4 6 -0.001162408 -0.000523569 0.001692777 5 6 -0.003083000 -0.000168583 0.004186485 6 6 0.000091182 -0.000002579 0.000578408 7 1 0.000196910 0.000105422 -0.000290851 8 1 0.000107817 0.000020526 -0.000063266 9 1 -0.000591374 -0.000162876 0.000619448 10 6 0.000053994 0.000714837 -0.000850746 11 6 0.000286124 -0.000258542 -0.000739629 12 1 -0.000361337 -0.000005718 0.000432447 13 1 0.000116535 -0.000023954 -0.000090526 14 1 0.000012117 -0.000013808 -0.000069631 15 16 0.005711417 -0.000797047 -0.006484441 16 8 0.000892586 0.001840830 0.000718923 17 8 0.003466501 0.001475018 -0.006154589 18 1 0.000160490 -0.000007251 -0.000229190 19 1 -0.000053874 0.000078880 -0.000056291 ------------------------------------------------------------------- Cartesian Forces: Max 0.006484441 RMS 0.001928271 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 = 0.000000466 at pt 45 Maximum DWI gradient std dev = 0.005437147 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 2.06524 # 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 0.053250 -1.622792 1.198020 2 6 0 -0.859657 -1.612533 0.196796 3 6 0 -1.638684 -0.397935 -0.129461 4 6 0 -1.128044 0.893342 0.406999 5 6 0 0.060360 0.814305 1.279908 6 6 0 0.515699 -0.371324 1.761204 7 1 0 -3.429687 0.328981 -1.048603 8 1 0 0.529815 -2.541360 1.532881 9 1 0 -1.101796 -2.513960 -0.367615 10 6 0 -2.786136 -0.507018 -0.816920 11 6 0 -1.727232 2.073235 0.179468 12 1 0 0.466172 1.762145 1.638456 13 1 0 1.299326 -0.415166 2.519884 14 1 0 -1.375381 3.008364 0.588279 15 16 0 1.394732 0.382666 -0.807745 16 8 0 2.736707 0.532589 -0.366798 17 8 0 0.701606 -0.772506 -1.280924 18 1 0 -2.616513 2.186072 -0.422902 19 1 0 -3.161118 -1.446499 -1.197481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354973 0.000000 3 C 2.474898 1.479383 0.000000 4 C 2.890000 2.528957 1.488603 0.000000 5 C 2.438482 2.812312 2.518451 1.476659 0.000000 6 C 1.448174 2.424783 2.866476 2.476922 1.358195 7 H 4.581220 3.453339 2.140309 2.781158 4.223497 8 H 1.087664 2.139737 3.472756 3.976592 3.397774 9 H 2.139981 1.090762 2.196025 3.494341 3.891308 10 C 3.656097 2.441537 1.342068 2.491637 3.774271 11 C 4.227077 3.786538 2.491979 1.342738 2.447725 12 H 3.438355 3.901878 3.495982 2.193816 1.091623 13 H 2.181374 3.389931 3.956162 3.473989 2.141068 14 H 4.884709 4.666039 3.491038 2.137137 2.711752 15 S 3.137600 3.173672 3.204843 2.846189 2.514986 16 O 3.780907 4.225283 4.479536 3.957929 3.154970 17 O 2.699725 2.307996 2.634982 2.995289 3.080102 18 H 4.925695 4.230836 2.778372 2.139025 3.456438 19 H 4.012688 2.695978 2.134938 3.490359 4.650442 6 7 8 9 10 6 C 0.000000 7 H 4.894028 0.000000 8 H 2.182060 5.529970 0.000000 9 H 3.426229 3.736995 2.504953 0.000000 10 C 4.191330 1.080153 4.544848 2.658325 0.000000 11 C 3.675391 2.729274 5.312295 4.661848 2.961718 12 H 2.137571 4.944892 4.305269 4.976737 4.664276 13 H 1.091599 5.970881 2.467189 4.302089 5.275764 14 H 4.046508 3.752152 5.943188 5.611118 4.040139 15 S 2.817925 4.830726 3.844027 3.849260 4.274491 16 O 3.205983 6.207312 4.234183 4.900567 5.637834 17 O 3.074094 4.281919 3.328041 2.668155 3.528474 18 H 4.595797 2.121683 6.006087 4.938393 2.727042 19 H 4.840331 1.801839 4.719808 2.463525 1.080770 11 12 13 14 15 11 C 0.000000 12 H 2.652629 0.000000 13 H 4.563961 2.492336 0.000000 14 H 1.079533 2.459116 4.754546 0.000000 15 S 3.685006 2.957885 3.423267 4.064074 0.000000 16 O 4.753814 3.269278 3.361136 4.893966 1.420495 17 O 4.016247 3.873327 3.864079 4.701359 1.427846 18 H 1.080002 3.732541 5.546190 1.799739 4.414801 19 H 4.042345 5.612055 5.897288 5.120899 4.924785 16 17 18 19 16 O 0.000000 17 O 2.584673 0.000000 18 H 5.603046 4.527616 0.000000 19 H 6.276238 3.921972 3.753950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5024412 0.8992846 0.8362077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3200474515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000185 -0.000025 0.000102 Rot= 1.000000 0.000061 0.000050 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121779794307E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.54D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.30D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.14D-08 Max=6.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.52D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313293 -0.000300512 0.000557279 2 6 -0.003750281 -0.001198090 0.004135571 3 6 -0.001518260 -0.000525352 0.001859735 4 6 -0.001205041 -0.000504511 0.001712182 5 6 -0.002828570 -0.000231741 0.003806954 6 6 0.000057696 -0.000048130 0.000552113 7 1 0.000190862 0.000096604 -0.000272376 8 1 0.000080717 0.000013523 -0.000045943 9 1 -0.000550582 -0.000137919 0.000596599 10 6 0.000062741 0.000673099 -0.000828552 11 6 0.000292156 -0.000260885 -0.000721712 12 1 -0.000343627 -0.000015422 0.000408151 13 1 0.000101653 -0.000019997 -0.000078132 14 1 0.000021946 -0.000012132 -0.000081126 15 16 0.005414754 -0.000699171 -0.006041202 16 8 0.000866317 0.001765575 0.000633916 17 8 0.003309870 0.001338051 -0.005909110 18 1 0.000154402 -0.000010418 -0.000215031 19 1 -0.000043460 0.000077429 -0.000069315 ------------------------------------------------------------------- Cartesian Forces: Max 0.006041202 RMS 0.001815584 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 = 0.000000252 at pt 45 Maximum DWI gradient std dev = 0.005089376 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30138 NET REACTION COORDINATE UP TO THIS POINT = 2.36661 # 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 0.051878 -1.624070 1.200185 2 6 0 -0.873835 -1.616861 0.212571 3 6 0 -1.644384 -0.399883 -0.122105 4 6 0 -1.132706 0.891240 0.413672 5 6 0 0.049684 0.813269 1.294242 6 6 0 0.515910 -0.371327 1.763373 7 1 0 -3.422174 0.334399 -1.061290 8 1 0 0.533553 -2.541442 1.531406 9 1 0 -1.126771 -2.521506 -0.342001 10 6 0 -2.786022 -0.504568 -0.820193 11 6 0 -1.726115 2.072360 0.176713 12 1 0 0.451071 1.761522 1.656512 13 1 0 1.304308 -0.416225 2.516943 14 1 0 -1.374119 3.007975 0.584292 15 16 0 1.402402 0.381629 -0.816383 16 8 0 2.739294 0.537677 -0.365010 17 8 0 0.711202 -0.768603 -1.297852 18 1 0 -2.610328 2.185791 -0.433019 19 1 0 -3.162924 -1.443135 -1.201035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353654 0.000000 3 C 2.474750 1.478779 0.000000 4 C 2.889399 2.529432 1.488580 0.000000 5 C 2.439153 2.815747 2.519453 1.476323 0.000000 6 C 1.449782 2.426465 2.867527 2.476631 1.356731 7 H 4.584638 3.453139 2.140509 2.779793 4.222753 8 H 1.087791 2.138905 3.473295 3.976060 3.397714 9 H 2.138445 1.090830 2.194895 3.495413 3.896416 10 C 3.659084 2.441364 1.342246 2.490815 3.774753 11 C 4.227570 3.786558 2.491578 1.342881 2.446966 12 H 3.439450 3.905613 3.496581 2.193260 1.091574 13 H 2.182045 3.390571 3.957225 3.474515 2.140265 14 H 4.885553 4.666644 3.490778 2.137278 2.710716 15 S 3.148537 3.199057 3.221131 2.863479 2.543796 16 O 3.787503 4.246214 4.489393 3.965316 3.172234 17 O 2.721530 2.348034 2.658406 3.014032 3.107873 18 H 4.926432 4.229936 2.777665 2.139186 3.455852 19 H 4.016659 2.695995 2.135048 3.489752 4.651733 6 7 8 9 10 6 C 0.000000 7 H 4.897476 0.000000 8 H 2.182548 5.535369 0.000000 9 H 3.428450 3.733958 2.503343 0.000000 10 C 4.194678 1.080130 4.549555 2.655150 0.000000 11 C 3.676380 2.725762 5.313046 4.661747 2.959356 12 H 2.136508 4.942181 4.305572 4.982767 4.663476 13 H 1.091538 5.975519 2.466150 4.303013 5.279687 14 H 4.047484 3.748396 5.944095 5.611984 4.037822 15 S 2.829833 4.831019 3.848553 3.879426 4.281152 16 O 3.209320 6.204016 4.235877 4.930069 5.641151 17 O 3.093068 4.284550 3.343534 2.713755 3.539555 18 H 4.597429 2.116948 6.007469 4.936382 2.723748 19 H 4.844616 1.801768 4.726146 2.459013 1.080742 11 12 13 14 15 11 C 0.000000 12 H 2.650766 0.000000 13 H 4.566530 2.492175 0.000000 14 H 1.079535 2.456547 4.757548 0.000000 15 S 3.692212 2.987364 3.428886 4.070461 0.000000 16 O 4.752745 3.289424 3.357791 4.891187 1.419637 17 O 4.023174 3.898393 3.876675 4.706758 1.425694 18 H 1.080034 3.730725 5.549517 1.799756 4.416330 19 H 4.039965 5.612162 5.902040 5.118554 4.931523 16 17 18 19 16 O 0.000000 17 O 2.586449 0.000000 18 H 5.598157 4.528680 0.000000 19 H 6.281618 3.933601 3.750242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4945431 0.8934876 0.8333728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8705553560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000188 -0.000027 0.000103 Rot= 1.000000 0.000064 0.000055 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223561519664E-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=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.15D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.05D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.24D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.07D-08 Max=6.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.51D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.85D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000360717 -0.000270060 0.000588175 2 6 -0.003418634 -0.001039913 0.003825251 3 6 -0.001518536 -0.000487413 0.001817582 4 6 -0.001210631 -0.000472948 0.001684248 5 6 -0.002569075 -0.000272819 0.003431291 6 6 0.000014438 -0.000080389 0.000522413 7 1 0.000181547 0.000085376 -0.000250249 8 1 0.000056999 0.000008109 -0.000031120 9 1 -0.000504741 -0.000114062 0.000563875 10 6 0.000073013 0.000612388 -0.000781738 11 6 0.000292569 -0.000257513 -0.000677461 12 1 -0.000319793 -0.000022882 0.000377805 13 1 0.000087104 -0.000017044 -0.000067832 14 1 0.000029901 -0.000011163 -0.000086994 15 16 0.005091844 -0.000608296 -0.005601614 16 8 0.000821968 0.001671871 0.000559875 17 8 0.003139834 0.001216492 -0.005600090 18 1 0.000145710 -0.000012679 -0.000196755 19 1 -0.000032800 0.000072946 -0.000076664 ------------------------------------------------------------------- Cartesian Forces: Max 0.005601614 RMS 0.001695422 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 = 0.000000114 at pt 33 Maximum DWI gradient std dev = 0.005023291 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30138 NET REACTION COORDINATE UP TO THIS POINT = 2.66800 # 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 0.050233 -1.625299 1.202680 2 6 0 -0.887743 -1.620877 0.228195 3 6 0 -1.650441 -0.401817 -0.114420 4 6 0 -1.137672 0.889112 0.420671 5 6 0 0.039272 0.812049 1.308078 6 6 0 0.515941 -0.371515 1.765584 7 1 0 -3.414607 0.339618 -1.073824 8 1 0 0.536383 -2.541674 1.530480 9 1 0 -1.151472 -2.528680 -0.316226 10 6 0 -2.785874 -0.502215 -0.823487 11 6 0 -1.724932 2.071456 0.173975 12 1 0 0.436083 1.760615 1.674414 13 1 0 1.308899 -0.417227 2.514217 14 1 0 -1.372423 3.007617 0.579847 15 16 0 1.410147 0.380670 -0.824985 16 8 0 2.741921 0.542836 -0.363304 17 8 0 0.720973 -0.764800 -1.315059 18 1 0 -2.604131 2.185420 -0.442921 19 1 0 -3.164376 -1.439796 -1.205090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352569 0.000000 3 C 2.474663 1.478242 0.000000 4 C 2.888758 2.529735 1.488541 0.000000 5 C 2.439650 2.818622 2.520338 1.476017 0.000000 6 C 1.451109 2.427921 2.868544 2.476370 1.355488 7 H 4.587864 3.453091 2.140669 2.778470 4.222076 8 H 1.087905 2.138212 3.473742 3.975479 3.397652 9 H 2.137117 1.090895 2.193909 3.496357 3.900859 10 C 3.661991 2.441380 1.342409 2.490038 3.775223 11 C 4.227936 3.786442 2.491144 1.343008 2.446367 12 H 3.440323 3.908779 3.497088 2.192736 1.091531 13 H 2.182615 3.391152 3.958241 3.474934 2.139589 14 H 4.886285 4.667068 3.490493 2.137407 2.709931 15 S 3.159858 3.224233 3.237961 2.881242 2.572032 16 O 3.794509 4.266848 4.499685 3.973131 3.189092 17 O 2.743968 2.387984 2.682703 3.033602 3.135605 18 H 4.926990 4.228980 2.776910 2.139324 3.455391 19 H 4.020632 2.696322 2.135172 3.489189 4.652975 6 7 8 9 10 6 C 0.000000 7 H 4.900730 0.000000 8 H 2.182952 5.540268 0.000000 9 H 3.430387 3.731336 2.501869 0.000000 10 C 4.197898 1.080119 4.553893 2.652384 0.000000 11 C 3.677341 2.722363 5.313626 4.661587 2.957077 12 H 2.135572 4.939621 4.305864 4.988088 4.662715 13 H 1.091478 5.979830 2.465319 4.303844 5.283433 14 H 4.048509 3.744777 5.944903 5.612695 4.035605 15 S 2.841907 4.831342 3.853800 3.909609 4.287899 16 O 3.212972 6.200724 4.238516 4.959328 5.644504 17 O 3.112406 4.287302 3.359828 2.759527 3.550855 18 H 4.598941 2.112319 6.008540 4.934470 2.720522 19 H 4.848799 1.801711 4.732134 2.455102 1.080714 11 12 13 14 15 11 C 0.000000 12 H 2.649137 0.000000 13 H 4.568852 2.492002 0.000000 14 H 1.079534 2.454340 4.760340 0.000000 15 S 3.699378 3.016629 3.434700 4.076408 0.000000 16 O 4.751645 3.309407 3.354907 4.887996 1.418827 17 O 4.030387 3.923752 3.889707 4.712123 1.423810 18 H 1.080064 3.729138 5.552499 1.799769 4.417864 19 H 4.037660 5.612261 5.906698 5.116305 4.938100 16 17 18 19 16 O 0.000000 17 O 2.588432 0.000000 18 H 5.593272 4.529982 0.000000 19 H 6.286794 3.945079 3.746593 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4867055 0.8876542 0.8304832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4202052142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000188 -0.000030 0.000105 Rot= 1.000000 0.000066 0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318136556831E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.22D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.98D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.49D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.79D-09 Max=2.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000413676 -0.000245672 0.000610343 2 6 -0.003108749 -0.000902893 0.003516645 3 6 -0.001486391 -0.000446225 0.001742035 4 6 -0.001186870 -0.000433914 0.001619599 5 6 -0.002315095 -0.000295497 0.003070021 6 6 -0.000035189 -0.000102383 0.000493033 7 1 0.000170134 0.000072928 -0.000226538 8 1 0.000036132 0.000003873 -0.000017983 9 1 -0.000457851 -0.000092520 0.000525663 10 6 0.000080722 0.000540090 -0.000716144 11 6 0.000286276 -0.000249585 -0.000613256 12 1 -0.000292442 -0.000028116 0.000344190 13 1 0.000073069 -0.000014891 -0.000058954 14 1 0.000035691 -0.000010861 -0.000087749 15 16 0.004759304 -0.000520198 -0.005175322 16 8 0.000768730 0.001565494 0.000494677 17 8 0.002974172 0.001107993 -0.005265621 18 1 0.000135208 -0.000013925 -0.000176092 19 1 -0.000023176 0.000066303 -0.000078547 ------------------------------------------------------------------- Cartesian Forces: Max 0.005265621 RMS 0.001574072 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 = 0.000000029 at pt 25 Maximum DWI gradient std dev = 0.005127121 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30139 NET REACTION COORDINATE UP TO THIS POINT = 2.96939 # 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 0.048238 -1.626504 1.205513 2 6 0 -0.901439 -1.624629 0.243680 3 6 0 -1.656790 -0.403724 -0.106488 4 6 0 -1.142877 0.886986 0.427900 5 6 0 0.029134 0.810678 1.321420 6 6 0 0.515737 -0.371858 1.767848 7 1 0 -3.407054 0.344552 -1.086117 8 1 0 0.538308 -2.542046 1.530125 9 1 0 -1.175817 -2.535465 -0.290437 10 6 0 -2.785700 -0.500011 -0.826728 11 6 0 -1.723706 2.070530 0.171332 12 1 0 0.421361 1.759457 1.691994 13 1 0 1.313074 -0.418199 2.511691 14 1 0 -1.370340 3.007264 0.575124 15 16 0 1.417969 0.379796 -0.833575 16 8 0 2.744578 0.548043 -0.361666 17 8 0 0.730982 -0.761067 -1.332539 18 1 0 -2.597987 2.184989 -0.452469 19 1 0 -3.165492 -1.436582 -1.209450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351670 0.000000 3 C 2.474602 1.477763 0.000000 4 C 2.888090 2.529909 1.488492 0.000000 5 C 2.440011 2.821030 2.521117 1.475741 0.000000 6 C 1.452209 2.429179 2.869499 2.476116 1.354427 7 H 4.590825 3.453136 2.140798 2.777225 4.221480 8 H 1.088007 2.137630 3.474101 3.974864 3.397583 9 H 2.135974 1.090956 2.193055 3.497179 3.904697 10 C 3.664723 2.441513 1.342556 2.489321 3.775677 11 C 4.228164 3.786233 2.490702 1.343118 2.445890 12 H 3.441019 3.911451 3.497514 2.192255 1.091489 13 H 2.183097 3.391668 3.959187 3.475254 2.139015 14 H 4.886876 4.667351 3.490199 2.137521 2.709331 15 S 3.171637 3.249285 3.255258 2.899396 2.599717 16 O 3.801967 4.287235 4.510323 3.981281 3.205525 17 O 2.767098 2.427963 2.707832 3.053943 3.163301 18 H 4.927361 4.228013 2.776147 2.139441 3.455022 19 H 4.024448 2.696830 2.135300 3.488675 4.654151 6 7 8 9 10 6 C 0.000000 7 H 4.903738 0.000000 8 H 2.183286 5.544642 0.000000 9 H 3.432067 3.729079 2.500542 0.000000 10 C 4.200921 1.080116 4.557817 2.649983 0.000000 11 C 3.678210 2.719162 5.314027 4.661395 2.954935 12 H 2.134752 4.937269 4.306136 4.992731 4.662017 13 H 1.091419 5.983780 2.464642 4.304568 5.286935 14 H 4.049487 3.741385 5.945570 5.613277 4.033536 15 S 2.854191 4.831757 3.859798 3.939730 4.294758 16 O 3.216952 6.197484 4.242069 4.988245 5.647891 17 O 3.132126 4.290275 3.376960 2.805414 3.562450 18 H 4.600278 2.107915 6.009317 4.932698 2.717449 19 H 4.852771 1.801666 4.737664 2.451722 1.080686 11 12 13 14 15 11 C 0.000000 12 H 2.647733 0.000000 13 H 4.570895 2.491835 0.000000 14 H 1.079530 2.452471 4.762856 0.000000 15 S 3.706554 3.045520 3.440728 4.081996 0.000000 16 O 4.750538 3.329021 3.352463 4.884454 1.418060 17 O 4.037953 3.949267 3.903139 4.717526 1.422141 18 H 1.080091 3.727770 5.555109 1.799779 4.419488 19 H 4.035485 5.612358 5.911138 5.114200 4.944556 16 17 18 19 16 O 0.000000 17 O 2.590546 0.000000 18 H 5.588456 4.531645 0.000000 19 H 6.291773 3.956512 3.743108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4789293 0.8817906 0.8275314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9692154511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000188 -0.000035 0.000111 Rot= 1.000000 0.000067 0.000059 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.405510204536E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.53D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.86D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.47D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.73D-09 Max=2.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469124 -0.000226293 0.000628150 2 6 -0.002823543 -0.000784911 0.003217738 3 6 -0.001430203 -0.000404338 0.001643218 4 6 -0.001140941 -0.000391566 0.001528299 5 6 -0.002072475 -0.000303802 0.002728379 6 6 -0.000088043 -0.000117072 0.000466756 7 1 0.000157444 0.000060203 -0.000202558 8 1 0.000017655 0.000000453 -0.000005918 9 1 -0.000412257 -0.000073712 0.000484982 10 6 0.000083013 0.000462716 -0.000637430 11 6 0.000272534 -0.000238343 -0.000535350 12 1 -0.000263454 -0.000031305 0.000309269 13 1 0.000059634 -0.000013367 -0.000050881 14 1 0.000039229 -0.000011055 -0.000084279 15 16 0.004428971 -0.000433794 -0.004769368 16 8 0.000712557 0.001451582 0.000437267 17 8 0.002820932 0.001010504 -0.004928130 18 1 0.000123448 -0.000014258 -0.000154370 19 1 -0.000015375 0.000058359 -0.000075773 ------------------------------------------------------------------- Cartesian Forces: Max 0.004928130 RMS 0.001455517 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 = 0.000000026 at pt 72 Maximum DWI gradient std dev = 0.005316632 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30139 NET REACTION COORDINATE UP TO THIS POINT = 3.27077 # 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 0.045820 -1.627704 1.208706 2 6 0 -0.914963 -1.628159 0.259032 3 6 0 -1.663368 -0.405593 -0.098385 4 6 0 -1.148261 0.884880 0.435267 5 6 0 0.019287 0.809187 1.334256 6 6 0 0.515246 -0.372334 1.770186 7 1 0 -3.399581 0.349132 -1.098093 8 1 0 0.539299 -2.542555 1.530395 9 1 0 -1.199746 -2.541861 -0.264752 10 6 0 -2.785524 -0.497999 -0.829845 11 6 0 -1.722466 2.069591 0.168864 12 1 0 0.407047 1.758082 1.709092 13 1 0 1.316790 -0.419165 2.509379 14 1 0 -1.367936 3.006890 0.570304 15 16 0 1.425872 0.379017 -0.842172 16 8 0 2.747257 0.553272 -0.360085 17 8 0 0.741301 -0.757382 -1.350307 18 1 0 -2.591973 2.184527 -0.461531 19 1 0 -3.166327 -1.433577 -1.213915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350921 0.000000 3 C 2.474544 1.477337 0.000000 4 C 2.887406 2.529990 1.488436 0.000000 5 C 2.440266 2.823045 2.521800 1.475492 0.000000 6 C 1.453125 2.430264 2.870370 2.475854 1.353515 7 H 4.593473 3.453229 2.140902 2.776088 4.220975 8 H 1.088098 2.137139 3.474374 3.974226 3.397507 9 H 2.134994 1.091010 2.192319 3.497890 3.907990 10 C 3.667210 2.441702 1.342686 2.488673 3.776113 11 C 4.228250 3.785967 2.490271 1.343214 2.445498 12 H 3.441572 3.913695 3.497868 2.191824 1.091450 13 H 2.183502 3.392116 3.960045 3.475478 2.138522 14 H 4.887302 4.667521 3.489910 2.137620 2.708858 15 S 3.183955 3.274280 3.272955 2.917859 2.626854 16 O 3.809925 4.307413 4.521231 3.989687 3.221506 17 O 2.791004 2.468082 2.733770 3.075019 3.190975 18 H 4.927550 4.227073 2.775411 2.139541 3.454720 19 H 4.027985 2.697420 2.135426 3.488214 4.655244 6 7 8 9 10 6 C 0.000000 7 H 4.906466 0.000000 8 H 2.183561 5.548475 0.000000 9 H 3.433514 3.727140 2.499366 0.000000 10 C 4.203693 1.080118 4.561292 2.647903 0.000000 11 C 3.678939 2.716224 5.314249 4.661196 2.952969 12 H 2.134037 4.935163 4.306379 4.996735 4.661395 13 H 1.091362 5.987344 2.464079 4.305183 5.290142 14 H 4.050339 3.738290 5.946063 5.613755 4.031652 15 S 2.866736 4.832327 3.866609 3.969737 4.301762 16 O 3.221284 6.194348 4.246544 5.016750 5.651328 17 O 3.152275 4.293587 3.395009 2.851396 3.574444 18 H 4.601403 2.103833 6.009820 4.931101 2.714601 19 H 4.856447 1.801631 4.742650 2.448804 1.080661 11 12 13 14 15 11 C 0.000000 12 H 2.646538 0.000000 13 H 4.572635 2.491685 0.000000 14 H 1.079526 2.450902 4.765041 0.000000 15 S 3.713794 3.073885 3.447011 4.087318 0.000000 16 O 4.749467 3.348080 3.350476 4.880643 1.417333 17 O 4.045962 3.974822 3.916983 4.723069 1.420649 18 H 1.080116 3.726604 5.557332 1.799787 4.421293 19 H 4.033485 5.612455 5.915259 5.112280 4.950957 16 17 18 19 16 O 0.000000 17 O 2.592724 0.000000 18 H 5.583786 4.533814 0.000000 19 H 6.296592 3.968047 3.739872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4712142 0.8758977 0.8245069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5174076580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000190 -0.000042 0.000120 Rot= 1.000000 0.000068 0.000060 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.485895906564E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.18D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.30D-06 Max=7.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.73D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.65D-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 -0.000524005 -0.000211029 0.000644374 2 6 -0.002562552 -0.000683127 0.002932452 3 6 -0.001357107 -0.000363452 0.001529628 4 6 -0.001079185 -0.000349052 0.001419340 5 6 -0.001844207 -0.000301379 0.002408771 6 6 -0.000141327 -0.000126975 0.000445352 7 1 0.000144045 0.000047923 -0.000179066 8 1 0.000001257 -0.000002419 0.000005441 9 1 -0.000369204 -0.000057657 0.000443754 10 6 0.000078340 0.000385596 -0.000550829 11 6 0.000251080 -0.000224929 -0.000449540 12 1 -0.000234126 -0.000032703 0.000274367 13 1 0.000046897 -0.000012349 -0.000043171 14 1 0.000040600 -0.000011539 -0.000077650 15 16 0.004108950 -0.000349895 -0.004388360 16 8 0.000657004 0.001334501 0.000387004 17 8 0.002682465 0.000922495 -0.004599844 18 1 0.000110823 -0.000013883 -0.000132572 19 1 -0.000009747 0.000049871 -0.000069453 ------------------------------------------------------------------- Cartesian Forces: Max 0.004599844 RMS 0.001342213 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 = 0.000000056 at pt 70 Maximum DWI gradient std dev = 0.005532642 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30139 NET REACTION COORDINATE UP TO THIS POINT = 3.57216 # 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 0.042911 -1.628917 1.212295 2 6 0 -0.928345 -1.631494 0.274240 3 6 0 -1.670120 -0.407416 -0.090185 4 6 0 -1.153764 0.882814 0.442686 5 6 0 0.009754 0.807601 1.346561 6 6 0 0.514421 -0.372929 1.772627 7 1 0 -3.392259 0.353311 -1.109670 8 1 0 0.539309 -2.543204 1.531366 9 1 0 -1.223216 -2.547871 -0.239282 10 6 0 -2.785379 -0.496209 -0.832764 11 6 0 -1.721256 2.068643 0.166643 12 1 0 0.393270 1.756526 1.725551 13 1 0 1.319995 -0.420145 2.507317 14 1 0 -1.365296 3.006472 0.565561 15 16 0 1.433857 0.378347 -0.850790 16 8 0 2.749959 0.558498 -0.358549 17 8 0 0.751999 -0.753733 -1.368381 18 1 0 -2.586174 2.184057 -0.469983 19 1 0 -3.166957 -1.430847 -1.218289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350294 0.000000 3 C 2.474469 1.476957 0.000000 4 C 2.886715 2.530006 1.488377 0.000000 5 C 2.440440 2.824727 2.522395 1.475269 0.000000 6 C 1.453891 2.431197 2.871145 2.475575 1.352728 7 H 4.595775 3.453336 2.140985 2.775075 4.220561 8 H 1.088181 2.136724 3.474564 3.973577 3.397422 9 H 2.134158 1.091055 2.191690 3.498500 3.910793 10 C 3.669403 2.441906 1.342800 2.488101 3.776525 11 C 4.228195 3.785670 2.489868 1.343294 2.445164 12 H 3.442006 3.915564 3.498159 2.191445 1.091410 13 H 2.183840 3.392496 3.960804 3.475613 2.138095 14 H 4.887550 4.667603 3.489635 2.137702 2.708460 15 S 3.196898 3.299265 3.290990 2.936554 2.653428 16 O 3.818434 4.327401 4.532340 3.998276 3.237001 17 O 2.815785 2.508431 2.760504 3.096802 3.218634 18 H 4.927567 4.226191 2.774731 2.139625 3.454461 19 H 4.031157 2.698016 2.135545 3.487809 4.656243 6 7 8 9 10 6 C 0.000000 7 H 4.908890 0.000000 8 H 2.183786 5.551765 0.000000 9 H 3.434754 3.725477 2.498341 0.000000 10 C 4.206179 1.080123 4.564301 2.646109 0.000000 11 C 3.679499 2.713593 5.314298 4.661011 2.951210 12 H 2.133418 4.933327 4.306589 5.000143 4.660858 13 H 1.091306 5.990507 2.463602 4.305688 5.293017 14 H 4.051012 3.735538 5.946361 5.614151 4.029979 15 S 2.879600 4.833118 3.874318 3.999591 4.308958 16 O 3.226003 6.191375 4.251977 5.044786 5.654843 17 O 3.172915 4.297365 3.414085 2.897460 3.586954 18 H 4.602299 2.100143 6.010078 4.929708 2.712033 19 H 4.859765 1.801604 4.747036 2.446289 1.080638 11 12 13 14 15 11 C 0.000000 12 H 2.645530 0.000000 13 H 4.574061 2.491561 0.000000 14 H 1.079521 2.449591 4.766855 0.000000 15 S 3.721157 3.101569 3.453612 4.092474 0.000000 16 O 4.748487 3.366412 3.348989 4.876667 1.416644 17 O 4.054516 4.000313 3.931277 4.728870 1.419308 18 H 1.080136 3.725618 5.559167 1.799794 4.423375 19 H 4.031689 5.612553 5.918987 5.110568 4.957391 16 17 18 19 16 O 0.000000 17 O 2.594909 0.000000 18 H 5.579352 4.536642 0.000000 19 H 6.301312 3.979852 3.736951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4635606 0.8699733 0.8213975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0644049739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000195 -0.000049 0.000133 Rot= 1.000000 0.000069 0.000059 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559635000064E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.57D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.08D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.06D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.59D-08 Max=5.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-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 -0.000575554 -0.000199107 0.000660354 2 6 -0.002323943 -0.000594825 0.002662461 3 6 -0.001272946 -0.000324655 0.001408186 4 6 -0.001007003 -0.000308562 0.001300382 5 6 -0.001631676 -0.000291246 0.002112247 6 6 -0.000192675 -0.000133995 0.000429605 7 1 0.000130315 0.000036615 -0.000156530 8 1 -0.000013238 -0.000004915 0.000016242 9 1 -0.000329264 -0.000044197 0.000403139 10 6 0.000066377 0.000312727 -0.000460889 11 6 0.000222266 -0.000210288 -0.000360869 12 1 -0.000205332 -0.000032583 0.000240382 13 1 0.000034977 -0.000011742 -0.000035578 14 1 0.000040018 -0.000012104 -0.000068929 15 16 0.003804502 -0.000270211 -0.004034915 16 8 0.000603975 0.001217826 0.000343362 17 8 0.002557884 0.000842852 -0.004286463 18 1 0.000097625 -0.000013045 -0.000111428 19 1 -0.000006307 0.000041458 -0.000060757 ------------------------------------------------------------------- Cartesian Forces: Max 0.004286463 RMS 0.001235587 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 = 0.000000070 at pt 69 Maximum DWI gradient std dev = 0.005731893 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30138 NET REACTION COORDINATE UP TO THIS POINT = 3.87354 # 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 0.039455 -1.630161 1.216321 2 6 0 -0.941595 -1.634655 0.289287 3 6 0 -1.676991 -0.409186 -0.081956 4 6 0 -1.159333 0.880797 0.450078 5 6 0 0.000563 0.805943 1.358303 6 6 0 0.513216 -0.373635 1.775209 7 1 0 -3.385160 0.357061 -1.120768 8 1 0 0.538283 -2.544001 1.533126 9 1 0 -1.246179 -2.553501 -0.214133 10 6 0 -2.785307 -0.494662 -0.835419 11 6 0 -1.720126 2.067689 0.164737 12 1 0 0.380155 1.754824 1.741221 13 1 0 1.322635 -0.421159 2.505561 14 1 0 -1.362518 3.005991 0.561048 15 16 0 1.441928 0.377798 -0.859443 16 8 0 2.752684 0.563694 -0.357049 17 8 0 0.763141 -0.750109 -1.386779 18 1 0 -2.580684 2.183593 -0.477710 19 1 0 -3.167479 -1.428433 -1.222396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349767 0.000000 3 C 2.474367 1.476619 0.000000 4 C 2.886024 2.529973 1.488317 0.000000 5 C 2.440549 2.826124 2.522909 1.475071 0.000000 6 C 1.454532 2.431997 2.871817 2.475276 1.352046 7 H 4.597719 3.453433 2.141052 2.774196 4.220238 8 H 1.088254 2.136372 3.474675 3.972925 3.397327 9 H 2.133450 1.091091 2.191154 3.499017 3.913155 10 C 3.671277 2.442094 1.342898 2.487605 3.776911 11 C 4.228008 3.785363 2.489503 1.343361 2.444866 12 H 3.442342 3.917104 3.498394 2.191117 1.091371 13 H 2.184119 3.392813 3.961457 3.475667 2.137722 14 H 4.887619 4.667615 3.489381 2.137767 2.708102 15 S 3.210549 3.324265 3.309303 2.955405 2.679411 16 O 3.827546 4.347205 4.543588 4.006980 3.251967 17 O 2.841539 2.549068 2.788016 3.119264 3.246275 18 H 4.927432 4.225389 2.774127 2.139697 3.454228 19 H 4.033914 2.698569 2.135655 3.487458 4.657138 6 7 8 9 10 6 C 0.000000 7 H 4.911001 0.000000 8 H 2.183968 5.554522 0.000000 9 H 3.435806 3.724056 2.497461 0.000000 10 C 4.208358 1.080129 4.566842 2.644566 0.000000 11 C 3.679878 2.711293 5.314187 4.660854 2.949672 12 H 2.132885 4.931766 4.306762 5.003002 4.660408 13 H 1.091252 5.993264 2.463188 4.306091 5.295539 14 H 4.051474 3.733151 5.946460 5.614481 4.028526 15 S 2.892845 4.834202 3.883023 4.029250 4.316397 16 O 3.231149 6.188626 4.258415 5.072300 5.658471 17 O 3.194114 4.301742 3.434305 2.943584 3.600101 18 H 4.602963 2.096885 6.010121 4.928533 2.709774 19 H 4.862689 1.801583 4.750796 2.444129 1.080618 11 12 13 14 15 11 C 0.000000 12 H 2.644686 0.000000 13 H 4.575174 2.491462 0.000000 14 H 1.079517 2.448497 4.768284 0.000000 15 S 3.728708 3.128421 3.460609 4.097574 0.000000 16 O 4.747661 3.383847 3.348061 4.872638 1.415993 17 O 4.063718 4.025637 3.946081 4.735055 1.418101 18 H 1.080153 3.724790 5.560623 1.799801 4.425836 19 H 4.030116 5.612651 5.922279 5.109078 4.963954 16 17 18 19 16 O 0.000000 17 O 2.597057 0.000000 18 H 5.575252 4.540284 0.000000 19 H 6.306007 3.992107 3.734383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4559710 0.8640135 0.8181902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6097930188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000202 -0.000057 0.000151 Rot= 1.000000 0.000069 0.000057 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627143332991E-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=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=6.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.02D-07 Max=2.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.44D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000621402 -0.000189819 0.000676278 2 6 -0.002105576 -0.000517710 0.002408261 3 6 -0.001182332 -0.000288588 0.001284370 4 6 -0.000928867 -0.000271445 0.001177674 5 6 -0.001435440 -0.000275806 0.001839274 6 6 -0.000240192 -0.000139407 0.000419421 7 1 0.000116522 0.000026635 -0.000135229 8 1 -0.000025911 -0.000007119 0.000026458 9 1 -0.000292637 -0.000033135 0.000363811 10 6 0.000047738 0.000246799 -0.000371455 11 6 0.000187045 -0.000195127 -0.000273503 12 1 -0.000177682 -0.000031227 0.000207945 13 1 0.000024007 -0.000011471 -0.000028017 14 1 0.000037774 -0.000012591 -0.000059088 15 16 0.003518758 -0.000196609 -0.003710123 16 8 0.000554302 0.001104349 0.000305780 17 8 0.002444598 0.000770661 -0.003989642 18 1 0.000084128 -0.000011957 -0.000091455 19 1 -0.000004835 0.000033566 -0.000050758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989642 RMS 0.001136354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005882015 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30138 NET REACTION COORDINATE UP TO THIS POINT = 4.17492 # 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 0.035402 -1.631451 1.220826 2 6 0 -0.954712 -1.637658 0.304142 3 6 0 -1.683934 -0.410898 -0.073763 4 6 0 -1.164918 0.878841 0.457371 5 6 0 -0.008254 0.804234 1.369444 6 6 0 0.511595 -0.374449 1.777971 7 1 0 -3.378364 0.360371 -1.131299 8 1 0 0.536170 -2.544953 1.535766 9 1 0 -1.268583 -2.558754 -0.189422 10 6 0 -2.785355 -0.493364 -0.837747 11 6 0 -1.719134 2.066728 0.163203 12 1 0 0.367820 1.753013 1.755954 13 1 0 1.324652 -0.422226 2.504176 14 1 0 -1.359709 3.005435 0.556896 15 16 0 1.450091 0.377378 -0.868146 16 8 0 2.755434 0.568839 -0.355575 17 8 0 0.774779 -0.746507 -1.405507 18 1 0 -2.575606 2.183141 -0.484610 19 1 0 -3.167998 -1.426358 -1.226081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349323 0.000000 3 C 2.474232 1.476319 0.000000 4 C 2.885342 2.529908 1.488257 0.000000 5 C 2.440606 2.827276 2.523350 1.474894 0.000000 6 C 1.455069 2.432679 2.872385 2.474957 1.351455 7 H 4.599309 3.453505 2.141105 2.773450 4.219996 8 H 1.088321 2.136073 3.474714 3.972279 3.397222 9 H 2.132854 1.091118 2.190703 3.499450 3.915122 10 C 3.672824 2.442248 1.342982 2.487186 3.777266 11 C 4.227705 3.785061 2.489182 1.343416 2.444589 12 H 3.442596 3.918355 3.498581 2.190840 1.091331 13 H 2.184349 3.393070 3.962005 3.475649 2.137395 14 H 4.887520 4.667571 3.489152 2.137815 2.707758 15 S 3.224987 3.349284 3.327842 2.974346 2.704771 16 O 3.837302 4.366811 4.554919 4.015736 3.266354 17 O 2.868350 2.590017 2.816282 3.142371 3.273880 18 H 4.927168 4.224682 2.773610 2.139759 3.454011 19 H 4.036234 2.699049 2.135754 3.487160 4.657926 6 7 8 9 10 6 C 0.000000 7 H 4.912798 0.000000 8 H 2.184115 5.556772 0.000000 9 H 3.436693 3.722848 2.496717 0.000000 10 C 4.210226 1.080136 4.568929 2.643248 0.000000 11 C 3.680078 2.709324 5.313937 4.660733 2.948355 12 H 2.132429 4.930474 4.306895 5.005361 4.660043 13 H 1.091200 5.995622 2.462823 4.306401 5.297703 14 H 4.051718 3.731130 5.946373 5.614757 4.027293 15 S 2.906537 4.835650 3.892822 4.058661 4.324132 16 O 3.236761 6.186168 4.265912 5.099231 5.662253 17 O 3.215933 4.306851 3.455782 2.989721 3.613999 18 H 4.603406 2.094067 6.009987 4.927577 2.707836 19 H 4.865208 1.801565 4.753937 2.442286 1.080601 11 12 13 14 15 11 C 0.000000 12 H 2.643983 0.000000 13 H 4.575989 2.491391 0.000000 14 H 1.079514 2.447582 4.769334 0.000000 15 S 3.736518 3.154296 3.468091 4.102731 0.000000 16 O 4.747058 3.400224 3.347763 4.868676 1.415382 17 O 4.073665 4.050686 3.961457 4.741744 1.417012 18 H 1.080166 3.724096 5.561725 1.799807 4.428783 19 H 4.028768 5.612749 5.925116 5.107808 4.970747 16 17 18 19 16 O 0.000000 17 O 2.599132 0.000000 18 H 5.571589 4.544884 0.000000 19 H 6.310756 4.004982 3.732183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4484507 0.8580153 0.8148720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1532462798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000214 -0.000065 0.000172 Rot= 1.000000 0.000070 0.000054 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.688874347759E-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=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.98D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.29D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659650 -0.000182472 0.000691405 2 6 -0.001905409 -0.000450057 0.002169898 3 6 -0.001088921 -0.000255529 0.001162285 4 6 -0.000848363 -0.000238368 0.001056106 5 6 -0.001255688 -0.000256946 0.001590097 6 6 -0.000282422 -0.000143920 0.000413991 7 1 0.000102886 0.000018162 -0.000115358 8 1 -0.000036795 -0.000009050 0.000035951 9 1 -0.000259314 -0.000024209 0.000326181 10 6 0.000023750 0.000189323 -0.000285634 11 6 0.000146881 -0.000179916 -0.000190665 12 1 -0.000151636 -0.000028934 0.000177532 13 1 0.000014096 -0.000011465 -0.000020521 14 1 0.000034220 -0.000012881 -0.000048900 15 16 0.003253327 -0.000130638 -0.003413931 16 8 0.000508123 0.000996120 0.000273617 17 8 0.002339290 0.000705066 -0.003708692 18 1 0.000070609 -0.000010787 -0.000073032 19 1 -0.000004982 0.000026500 -0.000040332 ------------------------------------------------------------------- Cartesian Forces: Max 0.003708692 RMS 0.001044722 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 = 0.000000073 at pt 69 Maximum DWI gradient std dev = 0.005963899 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 4.47629 # 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 0.030719 -1.632800 1.225849 2 6 0 -0.967678 -1.640511 0.318762 3 6 0 -1.690901 -0.412549 -0.065664 4 6 0 -1.170473 0.876950 0.464505 5 6 0 -0.016666 0.802491 1.379948 6 6 0 0.509528 -0.375369 1.780956 7 1 0 -3.371948 0.363248 -1.141177 8 1 0 0.532927 -2.546072 1.539367 9 1 0 -1.290373 -2.563636 -0.165269 10 6 0 -2.785573 -0.492310 -0.839693 11 6 0 -1.718340 2.065761 0.162089 12 1 0 0.356370 1.751131 1.769618 13 1 0 1.325997 -0.423362 2.503232 14 1 0 -1.356982 3.004798 0.553209 15 16 0 1.458350 0.377096 -0.876910 16 8 0 2.758209 0.573912 -0.354116 17 8 0 0.786950 -0.742926 -1.424555 18 1 0 -2.571045 2.182698 -0.490596 19 1 0 -3.168618 -1.424625 -1.229224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348949 0.000000 3 C 2.474064 1.476051 0.000000 4 C 2.884676 2.529818 1.488197 0.000000 5 C 2.440622 2.828215 2.523723 1.474738 0.000000 6 C 1.455519 2.433256 2.872852 2.474622 1.350941 7 H 4.600561 3.453547 2.141147 2.772832 4.219825 8 H 1.088380 2.135821 3.474688 3.971647 3.397107 9 H 2.132357 1.091135 2.190324 3.499803 3.916738 10 C 3.674055 2.442361 1.343053 2.486837 3.777587 11 C 4.227309 3.784771 2.488904 1.343460 2.444326 12 H 3.442779 3.919353 3.498727 2.190608 1.091292 13 H 2.184535 3.393273 3.962450 3.475569 2.137107 14 H 4.887276 4.667485 3.488948 2.137847 2.707415 15 S 3.240279 3.374312 3.346556 2.993319 2.729476 16 O 3.847735 4.386191 4.566278 4.024490 3.280116 17 O 2.896273 2.631260 2.845256 3.166078 3.301416 18 H 4.926803 4.224071 2.773180 2.139813 3.453804 19 H 4.038128 2.699445 2.135841 3.486911 4.658608 6 7 8 9 10 6 C 0.000000 7 H 4.914293 0.000000 8 H 2.184230 5.558553 0.000000 9 H 3.437433 3.721828 2.496099 0.000000 10 C 4.211790 1.080143 4.570592 2.642132 0.000000 11 C 3.680115 2.707669 5.313577 4.660647 2.947250 12 H 2.132039 4.929432 4.306988 5.007271 4.659758 13 H 1.091149 5.997596 2.462497 4.306629 5.299520 14 H 4.051759 3.729453 5.946126 5.614989 4.026266 15 S 2.920740 4.837541 3.903807 4.087764 4.332220 16 O 3.242874 6.184066 4.274512 5.125513 5.666228 17 O 3.238419 4.312813 3.478605 3.035796 3.628745 18 H 4.603650 2.091674 6.009714 4.926829 2.706208 19 H 4.867328 1.801551 4.756488 2.440728 1.080587 11 12 13 14 15 11 C 0.000000 12 H 2.643400 0.000000 13 H 4.576535 2.491343 0.000000 14 H 1.079512 2.446815 4.770036 0.000000 15 S 3.744658 3.179064 3.476149 4.108059 0.000000 16 O 4.746743 3.415396 3.348167 4.864899 1.414809 17 O 4.084438 4.075348 3.977461 4.749045 1.416030 18 H 1.080175 3.723517 5.562508 1.799813 4.432320 19 H 4.027636 5.612844 5.927505 5.106748 4.977866 16 17 18 19 16 O 0.000000 17 O 2.601108 0.000000 18 H 5.568462 4.550570 0.000000 19 H 6.315635 4.018630 3.730341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4410081 0.8519770 0.8114312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6946200231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000229 -0.000073 0.000197 Rot= 1.000000 0.000070 0.000050 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.745292479161E-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=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.57D-06 Max=6.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.94D-07 Max=2.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 -0.000688898 -0.000176388 0.000704438 2 6 -0.001721717 -0.000390509 0.001947263 3 6 -0.000995491 -0.000225554 0.001044921 4 6 -0.000768348 -0.000209481 0.000939297 5 6 -0.001092468 -0.000236190 0.001364881 6 6 -0.000318379 -0.000147757 0.000412069 7 1 0.000089592 0.000011252 -0.000097059 8 1 -0.000045896 -0.000010675 0.000044502 9 1 -0.000229201 -0.000017207 0.000290521 10 6 -0.000003890 0.000140848 -0.000205842 11 6 0.000103631 -0.000164949 -0.000114668 12 1 -0.000127549 -0.000026017 0.000149498 13 1 0.000005325 -0.000011644 -0.000013212 14 1 0.000029720 -0.000012916 -0.000038957 15 16 0.003008678 -0.000073299 -0.003145482 16 8 0.000465207 0.000894512 0.000246149 17 8 0.002238625 0.000645195 -0.003441762 18 1 0.000057380 -0.000009635 -0.000056390 19 1 -0.000006319 0.000020411 -0.000030168 ------------------------------------------------------------------- Cartesian Forces: Max 0.003441762 RMS 0.000960543 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005964298 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30136 NET REACTION COORDINATE UP TO THIS POINT = 4.77765 # 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 0.025390 -1.634218 1.231417 2 6 0 -0.980470 -1.643221 0.333099 3 6 0 -1.697852 -0.414134 -0.057709 4 6 0 -1.175959 0.875130 0.471429 5 6 0 -0.024645 0.800730 1.389786 6 6 0 0.506998 -0.376397 1.784202 7 1 0 -3.365990 0.365712 -1.150321 8 1 0 0.528533 -2.547362 1.543993 9 1 0 -1.311489 -2.568151 -0.141797 10 6 0 -2.786007 -0.491490 -0.841216 11 6 0 -1.717804 2.064785 0.161428 12 1 0 0.345890 1.749214 1.782105 13 1 0 1.326630 -0.424585 2.502797 14 1 0 -1.354445 3.004078 0.550070 15 16 0 1.466709 0.376953 -0.885752 16 8 0 2.761009 0.578894 -0.352664 17 8 0 0.799669 -0.739369 -1.443892 18 1 0 -2.567098 2.182258 -0.495603 19 1 0 -3.169439 -1.423220 -1.231732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348632 0.000000 3 C 2.473866 1.475813 0.000000 4 C 2.884033 2.529712 1.488140 0.000000 5 C 2.440605 2.828972 2.524036 1.474599 0.000000 6 C 1.455895 2.433743 2.873225 2.474276 1.350495 7 H 4.601505 3.453557 2.141179 2.772330 4.219712 8 H 1.088434 2.135608 3.474608 3.971037 3.396984 9 H 2.131946 1.091144 2.190008 3.500086 3.918044 10 C 3.674995 2.442431 1.343112 2.486552 3.777873 11 C 4.226845 3.784500 2.488666 1.343494 2.444072 12 H 3.442903 3.920135 3.498838 2.190415 1.091252 13 H 2.184684 3.393431 3.962801 3.475438 2.136851 14 H 4.886918 4.667368 3.488768 2.137864 2.707072 15 S 3.256472 3.399321 3.365400 3.012277 2.753506 16 O 3.858859 4.405308 4.577614 4.033188 3.293207 17 O 2.925327 2.672740 2.874872 3.190324 3.328832 18 H 4.926365 4.223556 2.772831 2.139860 3.453604 19 H 4.039623 2.699756 2.135919 3.486707 4.659188 6 7 8 9 10 6 C 0.000000 7 H 4.915505 0.000000 8 H 2.184320 5.559913 0.000000 9 H 3.438045 3.720975 2.495595 0.000000 10 C 4.213069 1.080149 4.571871 2.641196 0.000000 11 C 3.680015 2.706298 5.313136 4.660594 2.946336 12 H 2.131708 4.928615 4.307043 5.008786 4.659543 13 H 1.091099 5.999210 2.462204 4.306788 5.301008 14 H 4.051625 3.728085 5.945753 5.615182 4.025425 15 S 2.935513 4.839948 3.916050 4.116490 4.340711 16 O 3.249515 6.182380 4.284243 5.151078 5.670432 17 O 3.261594 4.319734 3.502828 3.081702 3.644412 18 H 4.603726 2.089670 6.009341 4.926268 2.704865 19 H 4.869074 1.801538 4.758501 2.439427 1.080575 11 12 13 14 15 11 C 0.000000 12 H 2.642917 0.000000 13 H 4.576849 2.491314 0.000000 14 H 1.079511 2.446167 4.770434 0.000000 15 S 3.753197 3.202623 3.484874 4.113670 0.000000 16 O 4.746781 3.429240 3.349339 4.861421 1.414276 17 O 4.096096 4.099514 3.994137 4.757046 1.415145 18 H 1.080180 3.723033 5.563016 1.799819 4.436546 19 H 4.026700 5.612938 5.929470 5.105878 4.985398 16 17 18 19 16 O 0.000000 17 O 2.602970 0.000000 18 H 5.565962 4.557442 0.000000 19 H 6.320715 4.033173 3.728829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4336541 0.8459003 0.8078581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2339998369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000247 -0.000081 0.000223 Rot= 1.000000 0.000069 0.000046 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.796853574889E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.90D-07 Max=2.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.99D-08 Max=4.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.33D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000708283 -0.000170907 0.000713781 2 6 -0.001553074 -0.000338082 0.001740313 3 6 -0.000904204 -0.000198585 0.000934270 4 6 -0.000691034 -0.000184572 0.000829816 5 6 -0.000945742 -0.000214776 0.001163672 6 6 -0.000347499 -0.000150781 0.000412145 7 1 0.000076823 0.000005850 -0.000080451 8 1 -0.000053233 -0.000011940 0.000051875 9 1 -0.000202141 -0.000011887 0.000257043 10 6 -0.000033296 0.000101194 -0.000133832 11 6 0.000059349 -0.000150395 -0.000047006 12 1 -0.000105709 -0.000022799 0.000124116 13 1 -0.000002263 -0.000011928 -0.000006237 14 1 0.000024646 -0.000012684 -0.000029658 15 16 0.002784478 -0.000024931 -0.002903322 16 8 0.000425178 0.000800322 0.000222601 17 8 0.002139667 0.000590111 -0.003186724 18 1 0.000044765 -0.000008557 -0.000041667 19 1 -0.000008430 0.000015348 -0.000020734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186724 RMS 0.000883428 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 = 0.000000061 at pt 69 Maximum DWI gradient std dev = 0.005883482 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30136 NET REACTION COORDINATE UP TO THIS POINT = 5.07901 # 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 0.019415 -1.635710 1.237545 2 6 0 -0.993057 -1.645791 0.347104 3 6 0 -1.704748 -0.415652 -0.049944 4 6 0 -1.181345 0.873382 0.478104 5 6 0 -0.032172 0.798964 1.398941 6 6 0 0.503994 -0.377532 1.787743 7 1 0 -3.360557 0.367794 -1.158663 8 1 0 0.522991 -2.548825 1.549678 9 1 0 -1.331875 -2.572309 -0.119125 10 6 0 -2.786698 -0.490882 -0.842286 11 6 0 -1.717579 2.063802 0.161245 12 1 0 0.336437 1.747291 1.793340 13 1 0 1.326526 -0.425907 2.502931 14 1 0 -1.352200 3.003282 0.547533 15 16 0 1.475175 0.376948 -0.894684 16 8 0 2.763831 0.583772 -0.351210 17 8 0 0.812933 -0.735844 -1.463466 18 1 0 -2.563848 2.181810 -0.499586 19 1 0 -3.170545 -1.422117 -1.233545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348365 0.000000 3 C 2.473643 1.475599 0.000000 4 C 2.883421 2.529594 1.488084 0.000000 5 C 2.440563 2.829575 2.524296 1.474475 0.000000 6 C 1.456209 2.434150 2.873516 2.473926 1.350106 7 H 4.602179 3.453537 2.141203 2.771929 4.219644 8 H 1.088483 2.135429 3.474484 3.970458 3.396855 9 H 2.131609 1.091146 2.189746 3.500303 3.919085 10 C 3.675677 2.442460 1.343161 2.486323 3.778123 11 C 4.226341 3.784251 2.488465 1.343520 2.443829 12 H 3.442979 3.920735 3.498923 2.190257 1.091214 13 H 2.184803 3.393549 3.963066 3.475268 2.136624 14 H 4.886481 4.667231 3.488607 2.137870 2.706730 15 S 3.273596 3.424278 3.384334 3.031187 2.776853 16 O 3.870667 4.424116 4.588879 4.041789 3.305597 17 O 2.955485 2.714363 2.905045 3.215035 3.356071 18 H 4.925884 4.223127 2.772552 2.139901 3.453412 19 H 4.040762 2.699988 2.135988 3.486542 4.659675 6 7 8 9 10 6 C 0.000000 7 H 4.916460 0.000000 8 H 2.184388 5.560910 0.000000 9 H 3.438547 3.720268 2.495191 0.000000 10 C 4.214090 1.080154 4.572818 2.640418 0.000000 11 C 3.679809 2.705176 5.312648 4.660568 2.945589 12 H 2.131427 4.927992 4.307063 5.009963 4.659390 13 H 1.091050 6.000498 2.461939 4.306891 5.302198 14 H 4.051356 3.726983 5.945295 5.615341 4.024744 15 S 2.950907 4.842941 3.929595 4.144772 4.349648 16 O 3.256699 6.181162 4.295103 5.175859 5.674893 17 O 3.285451 4.327694 3.528456 3.127308 3.661040 18 H 4.603669 2.088009 6.008908 4.925866 2.703773 19 H 4.870481 1.801525 4.760043 2.438356 1.080566 11 12 13 14 15 11 C 0.000000 12 H 2.642517 0.000000 13 H 4.576976 2.491301 0.000000 14 H 1.079511 2.445618 4.770586 0.000000 15 S 3.762199 3.224910 3.494347 4.119669 0.000000 16 O 4.747224 3.441673 3.351331 4.858342 1.413781 17 O 4.108673 4.123081 4.011501 4.765814 1.414349 18 H 1.080183 3.722630 5.563300 1.799824 4.441547 19 H 4.025939 5.613031 5.931048 5.105172 4.993413 16 17 18 19 16 O 0.000000 17 O 2.604708 0.000000 18 H 5.564163 4.565569 0.000000 19 H 6.326052 4.048695 3.727609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4264018 0.8397897 0.8041452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7717072243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000267 -0.000088 0.000251 Rot= 1.000000 0.000069 0.000042 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.843990780578E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.86D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.84D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.30D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000717463 -0.000165442 0.000717872 2 6 -0.001398336 -0.000292012 0.001549074 3 6 -0.000816750 -0.000174457 0.000831621 4 6 -0.000618088 -0.000163217 0.000729312 5 6 -0.000815374 -0.000193702 0.000986312 6 6 -0.000369593 -0.000152657 0.000412718 7 1 0.000064758 0.000001818 -0.000065602 8 1 -0.000058845 -0.000012787 0.000057858 9 1 -0.000177949 -0.000007996 0.000225933 10 6 -0.000062624 0.000069698 -0.000070760 11 6 0.000016089 -0.000136379 0.000011518 12 1 -0.000086330 -0.000019585 0.000101564 13 1 -0.000008664 -0.000012234 0.000000226 14 1 0.000019336 -0.000012205 -0.000021245 15 16 0.002579856 0.000014764 -0.002685603 16 8 0.000387643 0.000713859 0.000202200 17 8 0.002040165 0.000538835 -0.002941739 18 1 0.000033086 -0.000007576 -0.000028911 19 1 -0.000010917 0.000011275 -0.000012347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002941739 RMS 0.000812847 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 = 0.000000054 at pt 69 Maximum DWI gradient std dev = 0.005733556 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30136 NET REACTION COORDINATE UP TO THIS POINT = 5.38037 # 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 0.012815 -1.637279 1.244229 2 6 0 -1.005409 -1.648226 0.360726 3 6 0 -1.711559 -0.417102 -0.042403 4 6 0 -1.186609 0.871707 0.484508 5 6 0 -0.039244 0.797206 1.407415 6 6 0 0.500520 -0.378773 1.791604 7 1 0 -3.355708 0.369529 -1.166152 8 1 0 0.516333 -2.550456 1.556424 9 1 0 -1.351485 -2.576119 -0.097356 10 6 0 -2.787679 -0.490462 -0.842886 11 6 0 -1.717709 2.062810 0.161549 12 1 0 0.328034 1.745390 1.803293 13 1 0 1.325672 -0.427336 2.503679 14 1 0 -1.350334 3.002417 0.545634 15 16 0 1.483755 0.377078 -0.903727 16 8 0 2.766670 0.588533 -0.349747 17 8 0 0.826717 -0.732363 -1.483205 18 1 0 -2.561357 2.181347 -0.502532 19 1 0 -3.172004 -1.421284 -1.234639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348139 0.000000 3 C 2.473402 1.475408 0.000000 4 C 2.882846 2.529470 1.488031 0.000000 5 C 2.440503 2.830048 2.524510 1.474365 0.000000 6 C 1.456472 2.434491 2.873733 2.473581 1.349768 7 H 4.602625 3.453490 2.141220 2.771615 4.219607 8 H 1.088527 2.135278 3.474328 3.969914 3.396721 9 H 2.131334 1.091142 2.189527 3.500464 3.919902 10 C 3.676140 2.442455 1.343201 2.486143 3.778338 11 C 4.225821 3.784024 2.488293 1.343539 2.443600 12 H 3.443017 3.921187 3.498986 2.190128 1.091177 13 H 2.184896 3.393636 3.963258 3.475071 2.136421 14 H 4.885998 4.667081 3.488464 2.137865 2.706396 15 S 3.291657 3.449150 3.403327 3.050032 2.799537 16 O 3.883131 4.442572 4.600032 4.050257 3.317276 17 O 2.986671 2.756007 2.935668 3.240126 3.383069 18 H 4.925387 4.222774 2.772329 2.139939 3.453230 19 H 4.041598 2.700153 2.136049 3.486412 4.660078 6 7 8 9 10 6 C 0.000000 7 H 4.917191 0.000000 8 H 2.184437 5.561604 0.000000 9 H 3.438956 3.719688 2.494873 0.000000 10 C 4.214886 1.080158 4.573485 2.639779 0.000000 11 C 3.679531 2.704262 5.312142 4.660560 2.944983 12 H 2.131187 4.927530 4.307052 5.010857 4.659288 13 H 1.091003 6.001498 2.461699 4.306950 5.303126 14 H 4.050993 3.726102 5.944791 5.615470 4.024196 15 S 2.966963 4.846578 3.944453 4.172552 4.359068 16 O 3.264430 6.180452 4.307059 5.199800 5.679631 17 O 3.309955 4.336746 3.555439 3.172471 3.678639 18 H 4.603516 2.086640 6.008447 4.925590 2.702892 19 H 4.871591 1.801513 4.761186 2.437488 1.080558 11 12 13 14 15 11 C 0.000000 12 H 2.642185 0.000000 13 H 4.576961 2.491298 0.000000 14 H 1.079512 2.445146 4.770551 0.000000 15 S 3.771721 3.245909 3.504638 4.126149 0.000000 16 O 4.748113 3.452658 3.354178 4.855745 1.413322 17 O 4.122174 4.145964 4.029547 4.775387 1.413632 18 H 1.080184 3.722293 5.563410 1.799829 4.447389 19 H 4.025324 5.613120 5.932288 5.104604 5.001970 16 17 18 19 16 O 0.000000 17 O 2.606321 0.000000 18 H 5.563117 4.574983 0.000000 19 H 6.331686 4.065239 3.726636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4192648 0.8336528 0.8002877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3082643490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000290 -0.000095 0.000279 Rot= 1.000000 0.000067 0.000037 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.887105277826E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.69D-08 Max=4.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.28D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.10D-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 -0.000716665 -0.000159528 0.000715428 2 6 -0.001256580 -0.000251675 0.001373639 3 6 -0.000734405 -0.000152985 0.000737648 4 6 -0.000550743 -0.000144895 0.000638753 5 6 -0.000701068 -0.000173751 0.000832366 6 6 -0.000384797 -0.000152970 0.000412423 7 1 0.000053567 -0.000001020 -0.000052551 8 1 -0.000062791 -0.000013177 0.000062283 9 1 -0.000156407 -0.000005263 0.000197332 10 6 -0.000090210 0.000045423 -0.000017189 11 6 -0.000024291 -0.000123003 0.000060664 12 1 -0.000069535 -0.000016627 0.000081931 13 1 -0.000013916 -0.000012482 0.000006027 14 1 0.000014092 -0.000011524 -0.000013845 15 16 0.002393644 0.000046541 -0.002490193 16 8 0.000352218 0.000635074 0.000184187 17 8 0.001938722 0.000490454 -0.002705633 18 1 0.000022614 -0.000006693 -0.000018097 19 1 -0.000013449 0.000008102 -0.000005173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002705633 RMS 0.000748213 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 = 0.000000048 at pt 69 Maximum DWI gradient std dev = 0.005536694 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30136 NET REACTION COORDINATE UP TO THIS POINT = 5.68172 # 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 0.005628 -1.638920 1.251443 2 6 0 -1.017498 -1.650530 0.373924 3 6 0 -1.718261 -0.418482 -0.035112 4 6 0 -1.191736 0.870103 0.490629 5 6 0 -0.045872 0.795462 1.415229 6 6 0 0.496586 -0.380116 1.795798 7 1 0 -3.351483 0.370960 -1.172760 8 1 0 0.508623 -2.552243 1.564194 9 1 0 -1.370283 -2.579598 -0.076575 10 6 0 -2.788973 -0.490203 -0.843016 11 6 0 -1.718223 2.061814 0.162340 12 1 0 0.320662 1.743530 1.811979 13 1 0 1.324075 -0.428878 2.505071 14 1 0 -1.348912 3.001493 0.544388 15 16 0 1.492456 0.377338 -0.912899 16 8 0 2.769520 0.593167 -0.348271 17 8 0 0.840982 -0.728944 -1.503024 18 1 0 -2.559657 2.180863 -0.504452 19 1 0 -3.173862 -1.420681 -1.235014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347947 0.000000 3 C 2.473153 1.475235 0.000000 4 C 2.882311 2.529342 1.487980 0.000000 5 C 2.440429 2.830415 2.524685 1.474267 0.000000 6 C 1.456691 2.434774 2.873891 2.473246 1.349473 7 H 4.602887 3.453424 2.141233 2.771373 4.219591 8 H 1.088566 2.135152 3.474151 3.969410 3.396584 9 H 2.131112 1.091134 2.189344 3.500576 3.920532 10 C 3.676426 2.442422 1.343234 2.486002 3.778520 11 C 4.225309 3.783818 2.488143 1.343554 2.443387 12 H 3.443024 3.921519 3.499035 2.190020 1.091142 13 H 2.184968 3.393698 3.963388 3.474858 2.136240 14 H 4.885502 4.666927 3.488334 2.137853 2.706076 15 S 3.310639 3.473907 3.422360 3.068811 2.821606 16 O 3.896203 4.460633 4.611039 4.058571 3.328255 17 O 3.018769 2.797535 2.966627 3.265509 3.409769 18 H 4.924895 4.222483 2.772151 2.139973 3.453060 19 H 4.042184 2.700263 2.136104 3.486310 4.660408 6 7 8 9 10 6 C 0.000000 7 H 4.917732 0.000000 8 H 2.184473 5.562055 0.000000 9 H 3.439288 3.719216 2.494626 0.000000 10 C 4.215490 1.080162 4.573927 2.639258 0.000000 11 C 3.679210 2.703519 5.311644 4.660562 2.944492 12 H 2.130982 4.927196 4.307016 5.011523 4.659227 13 H 1.090956 6.002251 2.461481 4.306978 5.303830 14 H 4.050576 3.725398 5.944276 5.615570 4.023755 15 S 2.983712 4.850909 3.960601 4.199784 4.368998 16 O 3.272697 6.180277 4.320044 5.222856 5.684655 17 O 3.335044 4.346910 3.583673 3.217044 3.697185 18 H 4.603301 2.085514 6.007989 4.925411 2.702185 19 H 4.872452 1.801500 4.762006 2.436794 1.080551 11 12 13 14 15 11 C 0.000000 12 H 2.641906 0.000000 13 H 4.576846 2.491299 0.000000 14 H 1.079513 2.444736 4.770386 0.000000 15 S 3.781807 3.265661 3.515801 4.133189 0.000000 16 O 4.749472 3.462213 3.357894 4.853695 1.412897 17 O 4.136581 4.168106 4.048240 4.785781 1.412985 18 H 1.080182 3.722009 5.563394 1.799834 4.454116 19 H 4.024829 5.613207 5.933241 5.104149 5.011103 16 17 18 19 16 O 0.000000 17 O 2.607814 0.000000 18 H 5.562849 4.585680 0.000000 19 H 6.337640 4.082806 3.725867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4122562 0.8274995 0.7962832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8443285543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000314 -0.000100 0.000307 Rot= 1.000000 0.000066 0.000032 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.926561547351E-02 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=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.85D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=2.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.56D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000706507 -0.000152824 0.000705672 2 6 -0.001127042 -0.000216511 0.001213962 3 6 -0.000658123 -0.000133945 0.000652668 4 6 -0.000489781 -0.000129053 0.000558552 5 6 -0.000602356 -0.000155436 0.000701009 6 6 -0.000393503 -0.000151429 0.000410211 7 1 0.000043400 -0.000002876 -0.000041278 8 1 -0.000065173 -0.000013107 0.000065071 9 1 -0.000137309 -0.000003441 0.000171355 10 6 -0.000114713 0.000027307 0.000026779 11 6 -0.000060294 -0.000110380 0.000100601 12 1 -0.000055361 -0.000014105 0.000065228 13 1 -0.000018086 -0.000012612 0.000011048 14 1 0.000009162 -0.000010702 -0.000007499 15 16 0.002224517 0.000071529 -0.002314773 16 8 0.000318599 0.000563644 0.000167873 17 8 0.001834782 0.000444126 -0.002478063 18 1 0.000013548 -0.000005901 -0.000009136 19 1 -0.000015759 0.000005715 0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002478063 RMS 0.000688947 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 = 0.000000043 at pt 69 Maximum DWI gradient std dev = 0.005320660 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30136 NET REACTION COORDINATE UP TO THIS POINT = 5.98308 # 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 -0.002095 -1.640625 1.259148 2 6 0 -1.029302 -1.652706 0.386668 3 6 0 -1.724838 -0.419794 -0.028083 4 6 0 -1.196727 0.868569 0.496473 5 6 0 -0.052084 0.793740 1.422427 6 6 0 0.492211 -0.381553 1.800333 7 1 0 -3.347905 0.372131 -1.178484 8 1 0 0.499949 -2.554165 1.572915 9 1 0 -1.388254 -2.582763 -0.056836 10 6 0 -2.790590 -0.490075 -0.842691 11 6 0 -1.719139 2.060815 0.163604 12 1 0 0.314263 1.741720 1.819466 13 1 0 1.321753 -0.430531 2.507118 14 1 0 -1.347980 3.000523 0.543795 15 16 0 1.501289 0.377720 -0.922223 16 8 0 2.772372 0.597670 -0.346780 17 8 0 0.855675 -0.725608 -1.522827 18 1 0 -2.558751 2.180356 -0.505387 19 1 0 -3.176142 -1.420266 -1.234702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347784 0.000000 3 C 2.472900 1.475079 0.000000 4 C 2.881818 2.529213 1.487932 0.000000 5 C 2.440346 2.830698 2.524827 1.474178 0.000000 6 C 1.456874 2.435012 2.874000 2.472928 1.349216 7 H 4.603008 3.453344 2.141241 2.771190 4.219589 8 H 1.088602 2.135046 3.473963 3.968949 3.396448 9 H 2.130933 1.091123 2.189189 3.500647 3.921013 10 C 3.676574 2.442369 1.343262 2.485895 3.778672 11 C 4.224821 3.783632 2.488011 1.343564 2.443192 12 H 3.443007 3.921761 3.499074 2.189930 1.091108 13 H 2.185024 3.393741 3.963468 3.474637 2.136076 14 H 4.885017 4.666774 3.488214 2.137836 2.705778 15 S 3.330505 3.498531 3.441426 3.087544 2.843136 16 O 3.909813 4.478265 4.621872 4.066720 3.338575 17 O 3.051624 2.838806 2.997804 3.291098 3.436126 18 H 4.924426 4.222243 2.772005 2.140004 3.452905 19 H 4.042576 2.700331 2.136154 3.486232 4.660676 6 7 8 9 10 6 C 0.000000 7 H 4.918118 0.000000 8 H 2.184496 5.562319 0.000000 9 H 3.439557 3.718834 2.494438 0.000000 10 C 4.215938 1.080165 4.574196 2.638836 0.000000 11 C 3.678874 2.702912 5.311173 4.660569 2.944093 12 H 2.130803 4.926962 4.306960 5.012009 4.659196 13 H 1.090909 6.002802 2.461284 4.306983 5.304350 14 H 4.050139 3.724833 5.943778 5.615644 4.023399 15 S 3.001174 4.855964 3.977983 4.226442 4.379455 16 O 3.281478 6.180647 4.333958 5.245000 5.689962 17 O 3.360635 4.358175 3.613002 3.260885 3.716626 18 H 4.603053 2.084586 6.007552 4.925299 2.701616 19 H 4.873107 1.801486 4.762572 2.436249 1.080545 11 12 13 14 15 11 C 0.000000 12 H 2.641670 0.000000 13 H 4.576667 2.491301 0.000000 14 H 1.079515 2.444376 4.770141 0.000000 15 S 3.792491 3.284264 3.527873 4.140850 0.000000 16 O 4.751311 3.470414 3.362473 4.852230 1.412503 17 O 4.151851 4.189482 4.067525 4.796986 1.412401 18 H 1.080180 3.721768 5.563293 1.799839 4.461746 19 H 4.024431 5.613290 5.933957 5.103783 5.020833 16 17 18 19 16 O 0.000000 17 O 2.609192 0.000000 18 H 5.563356 4.597621 0.000000 19 H 6.343918 4.101355 3.725259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4053874 0.8213407 0.7921316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3806116996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000338 -0.000104 0.000333 Rot= 1.000000 0.000064 0.000028 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.962686642714E-02 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.64D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.42D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.23D-08 Max=1.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000688012 -0.000145171 0.000688355 2 6 -0.001009064 -0.000186008 0.001069884 3 6 -0.000588514 -0.000117107 0.000576653 4 6 -0.000435657 -0.000115196 0.000488677 5 6 -0.000518510 -0.000139040 0.000591047 6 6 -0.000396311 -0.000147881 0.000405404 7 1 0.000034358 -0.000003962 -0.000031710 8 1 -0.000066114 -0.000012619 0.000066236 9 1 -0.000120428 -0.000002286 0.000148042 10 6 -0.000135137 0.000014299 0.000061493 11 6 -0.000090880 -0.000098602 0.000131846 12 1 -0.000043741 -0.000012098 0.000051381 13 1 -0.000021257 -0.000012580 0.000015211 14 1 0.000004724 -0.000009795 -0.000002186 15 16 0.002070964 0.000090881 -0.002157075 16 8 0.000286664 0.000499118 0.000152732 17 8 0.001728581 0.000399255 -0.002259425 18 1 0.000006003 -0.000005192 -0.000001926 19 1 -0.000017668 0.000003984 0.000005361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259425 RMS 0.000634524 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005113096 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30136 NET REACTION COORDINATE UP TO THIS POINT = 6.28444 # 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 -0.010289 -1.642382 1.267285 2 6 0 -1.040806 -1.654759 0.398936 3 6 0 -1.731285 -0.421038 -0.021319 4 6 0 -1.201591 0.867102 0.502058 5 6 0 -0.057926 0.792042 1.429074 6 6 0 0.487423 -0.383074 1.805202 7 1 0 -3.344978 0.373084 -1.183343 8 1 0 0.490426 -2.556199 1.582480 9 1 0 -1.405396 -2.585637 -0.038169 10 6 0 -2.792531 -0.490052 -0.841935 11 6 0 -1.720456 2.059819 0.165322 12 1 0 0.308740 1.739966 1.825866 13 1 0 1.318739 -0.432289 2.509812 14 1 0 -1.347562 2.999518 0.543838 15 16 0 1.510265 0.378218 -0.931726 16 8 0 2.775220 0.602034 -0.345273 17 8 0 0.870737 -0.722380 -1.542517 18 1 0 -2.558614 2.179830 -0.505402 19 1 0 -3.178845 -1.420000 -1.233754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347646 0.000000 3 C 2.472652 1.474938 0.000000 4 C 2.881368 2.529085 1.487886 0.000000 5 C 2.440259 2.830913 2.524942 1.474097 0.000000 6 C 1.457027 2.435211 2.874072 2.472629 1.348990 7 H 4.603025 3.453255 2.141247 2.771054 4.219593 8 H 1.088634 2.134957 3.473771 3.968529 3.396312 9 H 2.130790 1.091110 2.189058 3.500684 3.921376 10 C 3.676621 2.442303 1.343285 2.485814 3.778797 11 C 4.224368 3.783463 2.487892 1.343572 2.443018 12 H 3.442974 3.921933 3.499105 2.189854 1.091077 13 H 2.185066 3.393771 3.963509 3.474415 2.135927 14 H 4.884558 4.666625 3.488101 2.137814 2.705505 15 S 3.351202 3.523012 3.460534 3.106269 2.864236 16 O 3.923877 4.495444 4.632517 4.074710 3.348302 17 O 3.085060 2.879681 3.029087 3.316818 3.462115 18 H 4.923991 4.222042 2.771881 2.140033 3.452766 19 H 4.042820 2.700370 2.136200 3.486174 4.660892 6 7 8 9 10 6 C 0.000000 7 H 4.918382 0.000000 8 H 2.184511 5.562446 0.000000 9 H 3.439777 3.718526 2.494295 0.000000 10 C 4.216263 1.080168 4.574337 2.638496 0.000000 11 C 3.678541 2.702415 5.310740 4.660572 2.943765 12 H 2.130646 4.926801 4.306887 5.012357 4.659187 13 H 1.090864 6.003190 2.461106 4.306974 5.304723 14 H 4.049708 3.724376 5.943313 5.615695 4.023108 15 S 3.019361 4.861761 3.996511 4.252523 4.390445 16 O 3.290744 6.181554 4.348673 5.266224 5.695540 17 O 3.386632 4.370504 3.643231 3.303872 3.736887 18 H 4.602793 2.083819 6.007151 4.925230 2.701155 19 H 4.873601 1.801470 4.762947 2.435827 1.080539 11 12 13 14 15 11 C 0.000000 12 H 2.641467 0.000000 13 H 4.576455 2.491299 0.000000 14 H 1.079517 2.444055 4.769855 0.000000 15 S 3.803795 3.301868 3.540874 4.149178 0.000000 16 O 4.753624 3.477392 3.367889 4.851368 1.412138 17 O 4.167928 4.210106 4.087326 4.808976 1.411870 18 H 1.080177 3.721560 5.563142 1.799844 4.470272 19 H 4.024109 5.613369 5.934486 5.103486 5.031159 16 17 18 19 16 O 0.000000 17 O 2.610464 0.000000 18 H 5.564608 4.610735 0.000000 19 H 6.350505 4.120815 3.724776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3986667 0.8151874 0.7878347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9177999924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000362 -0.000106 0.000358 Rot= 1.000000 0.000061 0.000023 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995772641608E-02 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.46D-07 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.29D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-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 -0.000662458 -0.000136575 0.000663889 2 6 -0.000902014 -0.000159627 0.000940928 3 6 -0.000525865 -0.000102248 0.000509360 4 6 -0.000388437 -0.000102907 0.000428776 5 6 -0.000448596 -0.000124610 0.000500871 6 6 -0.000393955 -0.000142386 0.000397763 7 1 0.000026503 -0.000004466 -0.000023737 8 1 -0.000065760 -0.000011788 0.000065879 9 1 -0.000105548 -0.000001596 0.000127366 10 6 -0.000150927 0.000005399 0.000087652 11 6 -0.000115512 -0.000087728 0.000155118 12 1 -0.000034522 -0.000010602 0.000040237 13 1 -0.000023538 -0.000012370 0.000018499 14 1 0.000000887 -0.000008858 0.000002143 15 16 0.001931537 0.000105683 -0.002014860 16 8 0.000256279 0.000440977 0.000138320 17 8 0.001620988 0.000355480 -0.002050697 18 1 -0.000000010 -0.000004560 0.000003690 19 1 -0.000019052 0.000002782 0.000008805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002050697 RMS 0.000584502 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004939867 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 6.58581 # 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 -0.018881 -1.644174 1.275786 2 6 0 -1.052002 -1.656694 0.410722 3 6 0 -1.737603 -0.422216 -0.014811 4 6 0 -1.206346 0.865698 0.507416 5 6 0 -0.063460 0.790369 1.435255 6 6 0 0.482251 -0.384665 1.810395 7 1 0 -3.342688 0.373861 -1.187378 8 1 0 0.480182 -2.558314 1.592758 9 1 0 -1.421722 -2.588241 -0.020573 10 6 0 -2.794783 -0.490106 -0.840783 11 6 0 -1.722164 2.058831 0.167464 12 1 0 0.303965 1.738264 1.831331 13 1 0 1.315076 -0.434140 2.513133 14 1 0 -1.347659 2.998490 0.544491 15 16 0 1.519395 0.378824 -0.941433 16 8 0 2.778055 0.606259 -0.343755 17 8 0 0.886108 -0.719291 -1.562001 18 1 0 -2.559191 2.179290 -0.504583 19 1 0 -3.181949 -1.419845 -1.232241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347527 0.000000 3 C 2.472413 1.474810 0.000000 4 C 2.880959 2.528959 1.487844 0.000000 5 C 2.440168 2.831078 2.525036 1.474024 0.000000 6 C 1.457156 2.435379 2.874115 2.472352 1.348791 7 H 4.602971 3.453162 2.141250 2.770954 4.219599 8 H 1.088663 2.134881 3.473581 3.968149 3.396180 9 H 2.130674 1.091095 2.188944 3.500694 3.921647 10 C 3.676598 2.442229 1.343305 2.485755 3.778901 11 C 4.223955 3.783308 2.487782 1.343578 2.442864 12 H 3.442928 3.922055 3.499131 2.189786 1.091047 13 H 2.185098 3.393792 3.963520 3.474197 2.135792 14 H 4.884135 4.666481 3.487995 2.137790 2.705258 15 S 3.372666 3.547357 3.479703 3.125041 2.885038 16 O 3.938300 4.512153 4.642966 4.082555 3.357526 17 O 3.118886 2.920039 3.060377 3.342610 3.487735 18 H 4.923593 4.221869 2.771772 2.140060 3.452643 19 H 4.042959 2.700389 2.136243 3.486133 4.661068 6 7 8 9 10 6 C 0.000000 7 H 4.918553 0.000000 8 H 2.184518 5.562477 0.000000 9 H 3.439957 3.718279 2.494188 0.000000 10 C 4.216494 1.080170 4.574387 2.638222 0.000000 11 C 3.678225 2.702003 5.310350 4.660569 2.943493 12 H 2.130506 4.926691 4.306804 5.012604 4.659192 13 H 1.090819 6.003450 2.460946 4.306957 5.304981 14 H 4.049299 3.724001 5.942890 5.615723 4.022866 15 S 3.038279 4.868303 4.016076 4.278040 4.401966 16 O 3.300455 6.182977 4.364038 5.286530 5.701366 17 O 3.412935 4.383838 3.674138 3.345901 3.757877 18 H 4.602539 2.083182 6.006790 4.925186 2.700779 19 H 4.873971 1.801453 4.763186 2.435505 1.080533 11 12 13 14 15 11 C 0.000000 12 H 2.641290 0.000000 13 H 4.576231 2.491293 0.000000 14 H 1.079519 2.443765 4.769555 0.000000 15 S 3.815728 3.318670 3.554811 4.158200 0.000000 16 O 4.756394 3.483325 3.374098 4.851110 1.411797 17 O 4.184745 4.230031 4.107559 4.821713 1.411387 18 H 1.080173 3.721379 5.562964 1.799849 4.479664 19 H 4.023846 5.613441 5.934869 5.103242 5.042065 16 17 18 19 16 O 0.000000 17 O 2.611641 0.000000 18 H 5.566551 4.624931 0.000000 19 H 6.357370 4.141087 3.724391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3920989 0.8090497 0.7833959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4564928609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000384 -0.000108 0.000380 Rot= 1.000000 0.000058 0.000019 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102608117836E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.29D-07 Max=9.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.71D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.25D-08 Max=4.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000631228 -0.000127163 0.000633119 2 6 -0.000805256 -0.000136868 0.000826379 3 6 -0.000470142 -0.000089126 0.000450333 4 6 -0.000347925 -0.000091858 0.000378220 5 6 -0.000391459 -0.000112004 0.000428583 6 6 -0.000387256 -0.000135191 0.000387402 7 1 0.000019831 -0.000004555 -0.000017207 8 1 -0.000064285 -0.000010717 0.000064189 9 1 -0.000092462 -0.000001212 0.000109224 10 6 -0.000161903 -0.000000271 0.000106184 11 6 -0.000134118 -0.000077775 0.000171308 12 1 -0.000027479 -0.000009540 0.000031593 13 1 -0.000025044 -0.000011983 0.000020951 14 1 -0.000002298 -0.000007933 0.000005577 15 16 0.001804842 0.000116818 -0.001886080 16 8 0.000227360 0.000388686 0.000124331 17 8 0.001513260 0.000312697 -0.001853156 18 1 -0.000004564 -0.000003993 0.000007869 19 1 -0.000019876 0.000001988 0.000011182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886080 RMS 0.000538523 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004822902 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 6.88718 # 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 -0.027794 -1.645985 1.284572 2 6 0 -1.062887 -1.658516 0.422028 3 6 0 -1.743800 -0.423329 -0.008542 4 6 0 -1.211020 0.864354 0.512590 5 6 0 -0.068760 0.788724 1.441067 6 6 0 0.476725 -0.386312 1.815896 7 1 0 -3.341007 0.374500 -1.190641 8 1 0 0.469361 -2.560480 1.603600 9 1 0 -1.437257 -2.590598 -0.004031 10 6 0 -2.797328 -0.490212 -0.839278 11 6 0 -1.724241 2.057857 0.169998 12 1 0 0.299784 1.736609 1.836045 13 1 0 1.310812 -0.436070 2.517047 14 1 0 -1.348259 2.997450 0.545721 15 16 0 1.528694 0.379531 -0.951374 16 8 0 2.780868 0.610340 -0.342230 17 8 0 0.901728 -0.716370 -1.581197 18 1 0 -2.560411 2.178745 -0.503031 19 1 0 -3.185417 -1.419766 -1.230245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347426 0.000000 3 C 2.472186 1.474693 0.000000 4 C 2.880587 2.528837 1.487804 0.000000 5 C 2.440077 2.831203 2.525113 1.473957 0.000000 6 C 1.457265 2.435524 2.874139 2.472096 1.348614 7 H 4.602871 3.453069 2.141252 2.770883 4.219605 8 H 1.088689 2.134815 3.473398 3.967805 3.396050 9 H 2.130581 1.091080 2.188845 3.500682 3.921850 10 C 3.676529 2.442153 1.343323 2.485712 3.778985 11 C 4.223582 3.783165 2.487678 1.343582 2.442730 12 H 3.442873 3.922142 3.499153 2.189725 1.091018 13 H 2.185121 3.393807 3.963510 3.473987 2.135666 14 H 4.883751 4.666344 3.487893 2.137764 2.705039 15 S 3.394823 3.571576 3.498962 3.143927 2.905696 16 O 3.952983 4.528383 4.653219 4.090283 3.366356 17 O 3.152907 2.959773 3.091591 3.368432 3.513009 18 H 4.923234 4.221716 2.771672 2.140085 3.452536 19 H 4.043026 2.700396 2.136282 3.486103 4.661210 6 7 8 9 10 6 C 0.000000 7 H 4.918656 0.000000 8 H 2.184521 5.562445 0.000000 9 H 3.440107 3.718080 2.494108 0.000000 10 C 4.216654 1.080171 4.574376 2.638002 0.000000 11 C 3.677933 2.701659 5.310003 4.660555 2.943265 12 H 2.130378 4.926614 4.306712 5.012775 4.659205 13 H 1.090774 6.003615 2.460801 4.306936 5.305154 14 H 4.048921 3.723690 5.942512 5.615731 4.022662 15 S 3.057930 4.875577 4.036551 4.303020 4.414009 16 O 3.310574 6.184883 4.379889 5.305937 5.707411 17 O 3.439448 4.398105 3.705484 3.386891 3.779497 18 H 4.602297 2.082651 6.006469 4.925151 2.700467 19 H 4.874247 1.801435 4.763329 2.435264 1.080527 11 12 13 14 15 11 C 0.000000 12 H 2.641134 0.000000 13 H 4.576008 2.491280 0.000000 14 H 1.079521 2.443502 4.769261 0.000000 15 S 3.828294 3.334904 3.569680 4.167932 0.000000 16 O 4.759589 3.488429 3.381051 4.851437 1.411478 17 O 4.202229 4.249351 4.128137 4.835151 1.410944 18 H 1.080168 3.721220 5.562778 1.799853 4.489873 19 H 4.023627 5.613507 5.935143 5.103038 5.053521 16 17 18 19 16 O 0.000000 17 O 2.612732 0.000000 18 H 5.569113 4.640101 0.000000 19 H 6.364468 4.162052 3.724077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3856849 0.8029364 0.7788201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9971662068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000404 -0.000108 0.000399 Rot= 1.000000 0.000054 0.000016 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.105384888377E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.14D-07 Max=9.69D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595770 -0.000117151 0.000597297 2 6 -0.000718064 -0.000117233 0.000725230 3 6 -0.000421037 -0.000077507 0.000398961 4 6 -0.000313658 -0.000081801 0.000336177 5 6 -0.000345774 -0.000100963 0.000372066 6 6 -0.000377093 -0.000126666 0.000374776 7 1 0.000014292 -0.000004360 -0.000011952 8 1 -0.000061871 -0.000009517 0.000061397 9 1 -0.000080978 -0.000001023 0.000093442 10 6 -0.000168256 -0.000003477 0.000118190 11 6 -0.000147032 -0.000068710 0.000181411 12 1 -0.000022330 -0.000008794 0.000025183 13 1 -0.000025898 -0.000011443 0.000022649 14 1 -0.000004844 -0.000007046 0.000008221 15 16 0.001689581 0.000124905 -0.001768937 16 8 0.000199822 0.000341737 0.000110575 17 8 0.001406862 0.000271037 -0.001668107 18 1 -0.000007798 -0.000003480 0.000010786 19 1 -0.000020154 0.000001493 0.000012635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001768937 RMS 0.000496305 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 = 0.000000036 at pt 68 Maximum DWI gradient std dev = 0.004782470 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30138 NET REACTION COORDINATE UP TO THIS POINT = 7.18855 # 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 -0.036950 -1.647795 1.293562 2 6 0 -1.073463 -1.660228 0.432861 3 6 0 -1.749889 -0.424378 -0.002487 4 6 0 -1.215646 0.863068 0.517628 5 6 0 -0.073908 0.787106 1.446621 6 6 0 0.470876 -0.387999 1.821688 7 1 0 -3.339894 0.375036 -1.193196 8 1 0 0.458108 -2.562666 1.614845 9 1 0 -1.452028 -2.592728 0.011490 10 6 0 -2.800137 -0.490348 -0.837464 11 6 0 -1.726658 2.056903 0.172888 12 1 0 0.296026 1.734993 1.840215 13 1 0 1.305994 -0.438063 2.521519 14 1 0 -1.349337 2.996410 0.547489 15 16 0 1.538172 0.380331 -0.961575 16 8 0 2.783650 0.614278 -0.340706 17 8 0 0.917541 -0.713652 -1.600033 18 1 0 -2.562184 2.178206 -0.500859 19 1 0 -3.189196 -1.419730 -1.227856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347338 0.000000 3 C 2.471973 1.474586 0.000000 4 C 2.880248 2.528719 1.487768 0.000000 5 C 2.439987 2.831300 2.525178 1.473894 0.000000 6 C 1.457358 2.435650 2.874150 2.471861 1.348457 7 H 4.602743 3.452979 2.141253 2.770834 4.219609 8 H 1.088712 2.134758 3.473224 3.967491 3.395925 9 H 2.130504 1.091064 2.188757 3.500653 3.922001 10 C 3.676432 2.442078 1.343339 2.485683 3.779055 11 C 4.223247 3.783029 2.487580 1.343585 2.442614 12 H 3.442813 3.922202 3.499172 2.189667 1.090989 13 H 2.185139 3.393817 3.963486 3.473786 2.135550 14 H 4.883403 4.666211 3.487794 2.137736 2.704845 15 S 3.417594 3.595687 3.518345 3.163003 2.926376 16 O 3.967820 4.544129 4.663280 4.097927 3.374915 17 O 3.186938 2.998793 3.122662 3.394263 3.537987 18 H 4.922909 4.221575 2.771578 2.140109 3.452442 19 H 4.043045 2.700397 2.136319 3.486084 4.661327 6 7 8 9 10 6 C 0.000000 7 H 4.918711 0.000000 8 H 2.184519 5.562373 0.000000 9 H 3.440234 3.717920 2.494046 0.000000 10 C 4.216763 1.080172 4.574328 2.637825 0.000000 11 C 3.677668 2.701369 5.309695 4.660530 2.943070 12 H 2.130260 4.926559 4.306615 5.012893 4.659220 13 H 1.090730 6.003708 2.460672 4.306914 5.305263 14 H 4.048578 3.723426 5.942174 5.615719 4.022487 15 S 3.078312 4.883565 4.057796 4.327497 4.426557 16 O 3.321059 6.187227 4.396055 5.324462 5.713637 17 O 3.466084 4.413220 3.737027 3.426776 3.801645 18 H 4.602074 2.082207 6.006183 4.925115 2.700205 19 H 4.874456 1.801415 4.763410 2.435088 1.080520 11 12 13 14 15 11 C 0.000000 12 H 2.640995 0.000000 13 H 4.575796 2.491261 0.000000 14 H 1.079523 2.443263 4.768982 0.000000 15 S 3.841486 3.350830 3.585473 4.178379 0.000000 16 O 4.763174 3.492949 3.388690 4.852322 1.411179 17 O 4.220310 4.268191 4.148980 4.849242 1.410535 18 H 1.080163 3.721079 5.562593 1.799858 4.500837 19 H 4.023441 5.613565 5.935336 5.102864 5.065484 16 17 18 19 16 O 0.000000 17 O 2.613746 0.000000 18 H 5.572205 4.656127 0.000000 19 H 6.371744 4.183581 3.723817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3794215 0.7968544 0.7741136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5401672747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000423 -0.000107 0.000417 Rot= 1.000000 0.000050 0.000013 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107929277006E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-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=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.00D-07 Max=9.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.19D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.13D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557455 -0.000106805 0.000557882 2 6 -0.000639713 -0.000100259 0.000636252 3 6 -0.000378012 -0.000067165 0.000354533 4 6 -0.000284996 -0.000072578 0.000301685 5 6 -0.000310087 -0.000091170 0.000329063 6 6 -0.000364366 -0.000117254 0.000360533 7 1 0.000009775 -0.000003985 -0.000007780 8 1 -0.000058712 -0.000008294 0.000057778 9 1 -0.000070880 -0.000000939 0.000079801 10 6 -0.000170444 -0.000004849 0.000124838 11 6 -0.000154878 -0.000060453 0.000186454 12 1 -0.000018783 -0.000008227 0.000020728 13 1 -0.000026230 -0.000010777 0.000023722 14 1 -0.000006796 -0.000006212 0.000010185 15 16 0.001584551 0.000130358 -0.001661911 16 8 0.000173625 0.000299671 0.000096985 17 8 0.001303237 0.000230741 -0.001496692 18 1 -0.000009902 -0.000003011 0.000012630 19 1 -0.000019934 0.000001210 0.000013315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661911 RMS 0.000457624 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.004837581 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30138 NET REACTION COORDINATE UP TO THIS POINT = 7.48993 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046270 -1.649585 1.302675 2 6 0 -1.083729 -1.661831 0.443232 3 6 0 -1.755884 -0.425363 0.003379 4 6 0 -1.220259 0.861839 0.522583 5 6 0 -0.078992 0.785517 1.452034 6 6 0 0.464730 -0.389706 1.827756 7 1 0 -3.339307 0.375497 -1.195104 8 1 0 0.446571 -2.564840 1.626332 9 1 0 -1.466061 -2.594648 0.026026 10 6 0 -2.803179 -0.490496 -0.835386 11 6 0 -1.729382 2.055978 0.176096 12 1 0 0.292511 1.733408 1.844059 13 1 0 1.300669 -0.440100 2.526514 14 1 0 -1.350862 2.995380 0.549754 15 16 0 1.547841 0.381213 -0.972063 16 8 0 2.786390 0.618069 -0.339193 17 8 0 0.933498 -0.711171 -1.618455 18 1 0 -2.564413 2.177685 -0.498183 19 1 0 -3.193226 -1.419713 -1.225164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347262 0.000000 3 C 2.471775 1.474489 0.000000 4 C 2.879938 2.528606 1.487735 0.000000 5 C 2.439898 2.831377 2.525232 1.473836 0.000000 6 C 1.457438 2.435762 2.874152 2.471645 1.348314 7 H 4.602602 3.452894 2.141253 2.770802 4.219610 8 H 1.088732 2.134706 3.473060 3.967204 3.395804 9 H 2.130442 1.091048 2.188678 3.500613 3.922114 10 C 3.676322 2.442007 1.343353 2.485664 3.779113 11 C 4.222943 3.782900 2.487485 1.343588 2.442515 12 H 3.442748 3.922245 3.499188 2.189613 1.090961 13 H 2.185151 3.393825 3.963451 3.473595 2.135441 14 H 4.883088 4.666082 3.487699 2.137707 2.704673 15 S 3.440896 3.619703 3.537887 3.182349 2.947251 16 O 3.982707 4.559381 4.673153 4.105523 3.383333 17 O 3.220803 3.037024 3.153538 3.420098 3.562739 18 H 4.922614 4.221441 2.771487 2.140132 3.452361 19 H 4.043036 2.700396 2.136353 3.486072 4.661425 6 7 8 9 10 6 C 0.000000 7 H 4.918731 0.000000 8 H 2.184515 5.562279 0.000000 9 H 3.440342 3.717791 2.493999 0.000000 10 C 4.216837 1.080172 4.574258 2.637683 0.000000 11 C 3.677429 2.701122 5.309417 4.660491 2.942900 12 H 2.130150 4.926514 4.306515 5.012972 4.659235 13 H 1.090686 6.003750 2.460555 4.306892 5.305326 14 H 4.048268 3.723201 5.941871 5.615690 4.022333 15 S 3.099424 4.892238 4.079666 4.351498 4.439587 16 O 3.331874 6.189958 4.412363 5.342123 5.720001 17 O 3.492772 4.429100 3.768532 3.465500 3.824219 18 H 4.601869 2.081836 6.005924 4.925072 2.699982 19 H 4.874616 1.801394 4.763451 2.434964 1.080513 11 12 13 14 15 11 C 0.000000 12 H 2.640872 0.000000 13 H 4.575597 2.491238 0.000000 14 H 1.079525 2.443046 4.768723 0.000000 15 S 3.855295 3.366724 3.602178 4.189543 0.000000 16 O 4.767106 3.497142 3.396964 4.853729 1.410897 17 O 4.238921 4.286705 4.170020 4.863944 1.410157 18 H 1.080158 3.720953 5.562414 1.799862 4.512483 19 H 4.023281 5.613614 5.935472 5.102713 5.077904 16 17 18 19 16 O 0.000000 17 O 2.614690 0.000000 18 H 5.575730 4.672887 0.000000 19 H 6.379130 4.205539 3.723597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3733018 0.7908090 0.7692845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.0857285857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000439 -0.000105 0.000431 Rot= 1.000000 0.000046 0.000011 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110261482923E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.87D-07 Max=9.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.11D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000517588 -0.000096394 0.000516370 2 6 -0.000569333 -0.000085527 0.000558113 3 6 -0.000340403 -0.000057896 0.000316236 4 6 -0.000261192 -0.000064059 0.000273699 5 6 -0.000282909 -0.000082314 0.000297360 6 6 -0.000349946 -0.000107366 0.000345451 7 1 0.000006153 -0.000003498 -0.000004508 8 1 -0.000054998 -0.000007135 0.000053594 9 1 -0.000061992 -0.000000920 0.000068040 10 6 -0.000169113 -0.000004902 0.000127290 11 6 -0.000158458 -0.000052914 0.000187474 12 1 -0.000016533 -0.000007720 0.000017914 13 1 -0.000026169 -0.000010023 0.000024311 14 1 -0.000008233 -0.000005437 0.000011590 15 16 0.001488692 0.000133379 -0.001563758 16 8 0.000148679 0.000262067 0.000083556 17 8 0.001203720 0.000192167 -0.001339701 18 1 -0.000011081 -0.000002577 0.000013585 19 1 -0.000019299 0.000001068 0.000013384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563758 RMS 0.000422297 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 = 0.000000036 at pt 35 Maximum DWI gradient std dev = 0.005003384 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30138 NET REACTION COORDINATE UP TO THIS POINT = 7.79132 # 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 -0.055677 -1.651336 1.311833 2 6 0 -1.093681 -1.663326 0.453149 3 6 0 -1.761795 -0.426280 0.009083 4 6 0 -1.224894 0.860668 0.527511 5 6 0 -0.084099 0.783962 1.457423 6 6 0 0.458311 -0.391417 1.834090 7 1 0 -3.339199 0.375911 -1.196426 8 1 0 0.434897 -2.566973 1.637904 9 1 0 -1.479371 -2.596372 0.039606 10 6 0 -2.806420 -0.490636 -0.833087 11 6 0 -1.732379 2.055089 0.179586 12 1 0 0.289057 1.731850 1.847801 13 1 0 1.294875 -0.442160 2.532006 14 1 0 -1.352801 2.994370 0.552480 15 16 0 1.557709 0.382167 -0.982860 16 8 0 2.789074 0.621714 -0.337700 17 8 0 0.949552 -0.708960 -1.636421 18 1 0 -2.566997 2.177194 -0.495121 19 1 0 -3.197438 -1.419689 -1.222259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347195 0.000000 3 C 2.471590 1.474400 0.000000 4 C 2.879652 2.528496 1.487705 0.000000 5 C 2.439811 2.831438 2.525280 1.473782 0.000000 6 C 1.457508 2.435863 2.874149 2.471446 1.348184 7 H 4.602457 3.452815 2.141253 2.770782 4.219608 8 H 1.088750 2.134660 3.472907 3.966939 3.395688 9 H 2.130390 1.091031 2.188606 3.500563 3.922199 10 C 3.676206 2.441941 1.343366 2.485653 3.779162 11 C 4.222665 3.782775 2.487394 1.343590 2.442429 12 H 3.442680 3.922275 3.499200 2.189560 1.090932 13 H 2.185158 3.393832 3.963410 3.473413 2.135339 14 H 4.882799 4.665955 3.487606 2.137678 2.704521 15 S 3.464645 3.643630 3.557618 3.202042 2.968493 16 O 3.997540 4.574128 4.682837 4.113105 3.391742 17 O 3.254345 3.074398 3.184179 3.445947 3.587355 18 H 4.922342 4.221311 2.771398 2.140153 3.452290 19 H 4.043011 2.700396 2.136384 3.486065 4.661507 6 7 8 9 10 6 C 0.000000 7 H 4.918729 0.000000 8 H 2.184510 5.562175 0.000000 9 H 3.440437 3.717687 2.493961 0.000000 10 C 4.216887 1.080172 4.574178 2.637570 0.000000 11 C 3.677213 2.700911 5.309165 4.660440 2.942751 12 H 2.130046 4.926472 4.306415 5.013024 4.659246 13 H 1.090643 6.003756 2.460449 4.306870 5.305357 14 H 4.047988 3.723006 5.941594 5.615644 4.022196 15 S 3.121269 4.901567 4.102016 4.375042 4.453071 16 O 3.342988 6.193026 4.428645 5.358924 5.726455 17 O 3.519460 4.445664 3.799775 3.503008 3.847121 18 H 4.601681 2.081525 6.005688 4.925017 2.699789 19 H 4.874742 1.801372 4.763470 2.434880 1.080505 11 12 13 14 15 11 C 0.000000 12 H 2.640763 0.000000 13 H 4.575412 2.491210 0.000000 14 H 1.079526 2.442849 4.768485 0.000000 15 S 3.869707 3.382863 3.619790 4.201422 0.000000 16 O 4.771340 3.501271 3.405830 4.855621 1.410629 17 O 4.258004 4.305067 4.191207 4.879218 1.409806 18 H 1.080151 3.720841 5.562245 1.799865 4.524734 19 H 4.023140 5.613654 5.935565 5.102577 5.090719 16 17 18 19 16 O 0.000000 17 O 2.615571 0.000000 18 H 5.579588 4.690263 0.000000 19 H 6.386556 4.227788 3.723406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3673158 0.7848042 0.7643429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.6340034234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000452 -0.000101 0.000443 Rot= 1.000000 0.000041 0.000010 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112400543413E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.22D-06 Max=5.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.75D-07 Max=9.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=9.82D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000477297 -0.000086151 0.000474176 2 6 -0.000506060 -0.000072661 0.000489439 3 6 -0.000307470 -0.000049523 0.000283254 4 6 -0.000241459 -0.000056155 0.000251174 5 6 -0.000262768 -0.000074130 0.000274824 6 6 -0.000334651 -0.000097374 0.000330307 7 1 0.000003275 -0.000002947 -0.000001958 8 1 -0.000050916 -0.000006100 0.000049093 9 1 -0.000054138 -0.000000944 0.000057890 10 6 -0.000164998 -0.000004040 0.000126634 11 6 -0.000158646 -0.000045995 0.000185447 12 1 -0.000015293 -0.000007183 0.000016431 13 1 -0.000025833 -0.000009215 0.000024560 14 1 -0.000009245 -0.000004719 0.000012554 15 16 0.001401074 0.000134075 -0.001473471 16 8 0.000124883 0.000228540 0.000070336 17 8 0.001109419 0.000155681 -0.001197522 18 1 -0.000011534 -0.000002170 0.000013837 19 1 -0.000018343 0.000001010 0.000012997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473471 RMS 0.000390158 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.005295810 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30138 NET REACTION COORDINATE UP TO THIS POINT = 8.09270 # 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 -0.065096 -1.653029 1.320961 2 6 0 -1.103308 -1.664710 0.462615 3 6 0 -1.767632 -0.427126 0.014649 4 6 0 -1.229586 0.859560 0.532463 5 6 0 -0.089314 0.782445 1.462903 6 6 0 0.451634 -0.393113 1.840685 7 1 0 -3.339531 0.376299 -1.197210 8 1 0 0.423221 -2.569041 1.649412 9 1 0 -1.491960 -2.597910 0.052247 10 6 0 -2.809824 -0.490753 -0.830604 11 6 0 -1.735613 2.054247 0.183324 12 1 0 0.285490 1.730317 1.851656 13 1 0 1.288637 -0.444224 2.537979 14 1 0 -1.355123 2.993392 0.555633 15 16 0 1.567781 0.383175 -0.993986 16 8 0 2.791687 0.625211 -0.336240 17 8 0 0.965664 -0.707051 -1.653904 18 1 0 -2.569839 2.176746 -0.491785 19 1 0 -3.201764 -1.419640 -1.219221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347137 0.000000 3 C 2.471420 1.474318 0.000000 4 C 2.879386 2.528391 1.487678 0.000000 5 C 2.439727 2.831489 2.525322 1.473732 0.000000 6 C 1.457570 2.435956 2.874144 2.471261 1.348066 7 H 4.602312 3.452742 2.141252 2.770772 4.219605 8 H 1.088766 2.134617 3.472763 3.966692 3.395576 9 H 2.130346 1.091015 2.188541 3.500506 3.922265 10 C 3.676091 2.441881 1.343378 2.485648 3.779204 11 C 4.222409 3.782652 2.487305 1.343592 2.442355 12 H 3.442612 3.922296 3.499209 2.189507 1.090902 13 H 2.185163 3.393837 3.963366 3.473240 2.135241 14 H 4.882532 4.665831 3.487516 2.137647 2.704385 15 S 3.488752 3.667456 3.577557 3.222150 2.990264 16 O 4.012219 4.588343 4.692326 4.120704 3.400265 17 O 3.287425 3.110853 3.214550 3.471828 3.611933 18 H 4.922089 4.221182 2.771310 2.140173 3.452229 19 H 4.042980 2.700398 2.136412 3.486063 4.661579 6 7 8 9 10 6 C 0.000000 7 H 4.918712 0.000000 8 H 2.184503 5.562066 0.000000 9 H 3.440522 3.717604 2.493930 0.000000 10 C 4.216921 1.080171 4.574094 2.637480 0.000000 11 C 3.677018 2.700729 5.308932 4.660377 2.942619 12 H 2.129948 4.926431 4.306315 5.013057 4.659252 13 H 1.090599 6.003735 2.460354 4.306849 5.305365 14 H 4.047733 3.722835 5.941339 5.615583 4.022073 15 S 3.143846 4.911522 4.124700 4.398123 4.466975 16 O 3.354376 6.196374 4.444738 5.374854 5.732948 17 O 3.546115 4.462837 3.830554 3.539239 3.870260 18 H 4.601509 2.081264 6.005466 4.924950 2.699619 19 H 4.874844 1.801350 4.763475 2.434828 1.080496 11 12 13 14 15 11 C 0.000000 12 H 2.640666 0.000000 13 H 4.575243 2.491179 0.000000 14 H 1.079527 2.442672 4.768267 0.000000 15 S 3.884707 3.399520 3.638308 4.214014 0.000000 16 O 4.775828 3.505591 3.415258 4.857957 1.410375 17 O 4.277507 4.323464 4.212514 4.895036 1.409478 18 H 1.080145 3.720741 5.562085 1.799869 4.537510 19 H 4.023012 5.613685 5.935630 5.102454 5.103865 16 17 18 19 16 O 0.000000 17 O 2.616394 0.000000 18 H 5.583674 4.708140 0.000000 19 H 6.393945 4.250199 3.723236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3614510 0.7788430 0.7593014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.1851118161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000463 -0.000097 0.000453 Rot= 1.000000 0.000036 0.000009 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114364539456E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.76D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.63D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.78D-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 -0.000437548 -0.000076263 0.000432521 2 6 -0.000449037 -0.000061367 0.000428935 3 6 -0.000278482 -0.000041890 0.000254788 4 6 -0.000225037 -0.000048801 0.000233106 5 6 -0.000248275 -0.000066429 0.000259518 6 6 -0.000319187 -0.000087554 0.000315765 7 1 0.000000995 -0.000002358 0.000000027 8 1 -0.000046636 -0.000005222 0.000044488 9 1 -0.000047158 -0.000000995 0.000049094 10 6 -0.000158845 -0.000002576 0.000123830 11 6 -0.000156294 -0.000039611 0.000181257 12 1 -0.000014811 -0.000006565 0.000015983 13 1 -0.000025335 -0.000008382 0.000024602 14 1 -0.000009932 -0.000004057 0.000013184 15 16 0.001320869 0.000132501 -0.001390250 16 8 0.000102129 0.000198727 0.000057407 17 8 0.001021185 0.000121627 -0.001070110 18 1 -0.000011439 -0.000001786 0.000013559 19 1 -0.000017163 0.000001001 0.000012296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390250 RMS 0.000361044 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 = 0.000000035 at pt 39 Maximum DWI gradient std dev = 0.005726536 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30138 NET REACTION COORDINATE UP TO THIS POINT = 8.39408 # 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 -0.074458 -1.654646 1.329994 2 6 0 -1.112588 -1.665980 0.471624 3 6 0 -1.773397 -0.427897 0.020097 4 6 0 -1.234362 0.858518 0.537487 5 6 0 -0.094717 0.780975 1.468584 6 6 0 0.444711 -0.394776 1.847545 7 1 0 -3.340266 0.376681 -1.197494 8 1 0 0.411673 -2.571017 1.660723 9 1 0 -1.503809 -2.599267 0.063951 10 6 0 -2.813357 -0.490834 -0.827970 11 6 0 -1.739052 2.053460 0.187281 12 1 0 0.281645 1.728811 1.855829 13 1 0 1.281974 -0.446270 2.544433 14 1 0 -1.357800 2.992457 0.559185 15 16 0 1.578054 0.384220 -1.005451 16 8 0 2.794208 0.628559 -0.334824 17 8 0 0.981796 -0.705475 -1.670889 18 1 0 -2.572844 2.176354 -0.488281 19 1 0 -3.206138 -1.419548 -1.216125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347086 0.000000 3 C 2.471262 1.474244 0.000000 4 C 2.879138 2.528291 1.487654 0.000000 5 C 2.439646 2.831533 2.525362 1.473684 0.000000 6 C 1.457625 2.436042 2.874138 2.471090 1.347956 7 H 4.602172 3.452675 2.141250 2.770769 4.219599 8 H 1.088780 2.134578 3.472629 3.966460 3.395468 9 H 2.130309 1.090998 2.188481 3.500445 3.922317 10 C 3.675980 2.441828 1.343389 2.485648 3.779241 11 C 4.222170 3.782531 2.487219 1.343593 2.442292 12 H 3.442542 3.922310 3.499214 2.189455 1.090871 13 H 2.185164 3.393841 3.963319 3.473075 2.135149 14 H 4.882282 4.665708 3.487428 2.137616 2.704263 15 S 3.513129 3.691155 3.597708 3.242730 3.012711 16 O 4.026648 4.601991 4.701604 4.128339 3.409017 17 O 3.319924 3.146327 3.244621 3.497764 3.636578 18 H 4.921850 4.221053 2.771224 2.140193 3.452175 19 H 4.042945 2.700403 2.136437 3.486064 4.661642 6 7 8 9 10 6 C 0.000000 7 H 4.918685 0.000000 8 H 2.184495 5.561958 0.000000 9 H 3.440599 3.717537 2.493903 0.000000 10 C 4.216944 1.080168 4.574010 2.637409 0.000000 11 C 3.676841 2.700570 5.308713 4.660302 2.942498 12 H 2.129855 4.926386 4.306216 5.013076 4.659253 13 H 1.090556 6.003696 2.460267 4.306828 5.305357 14 H 4.047501 3.722684 5.941100 5.615510 4.021959 15 S 3.167158 4.922073 4.147573 4.420712 4.481262 16 O 3.366019 6.199952 4.460490 5.389883 5.739426 17 O 3.572726 4.480556 3.860690 3.574122 3.893554 18 H 4.601351 2.081043 6.005255 4.924870 2.699467 19 H 4.874929 1.801326 4.763475 2.434801 1.080487 11 12 13 14 15 11 C 0.000000 12 H 2.640580 0.000000 13 H 4.575086 2.491147 0.000000 14 H 1.079528 2.442512 4.768067 0.000000 15 S 3.900277 3.416947 3.657739 4.227318 0.000000 16 O 4.780521 3.510340 3.425234 4.860703 1.410132 17 O 4.297386 4.342084 4.233938 4.911378 1.409172 18 H 1.080137 3.720652 5.561936 1.799872 4.550732 19 H 4.022894 5.613706 5.935673 5.102339 5.117270 16 17 18 19 16 O 0.000000 17 O 2.617165 0.000000 18 H 5.587885 4.726411 0.000000 19 H 6.401217 4.272645 3.723080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3556937 0.7729285 0.7541745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.7391865177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000471 -0.000091 0.000461 Rot= 1.000000 0.000030 0.000009 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116170671870E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.74D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.51D-07 Max=9.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.65D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399105 -0.000066859 0.000392382 2 6 -0.000397467 -0.000051387 0.000375410 3 6 -0.000252769 -0.000034882 0.000230110 4 6 -0.000211241 -0.000041948 0.000218612 5 6 -0.000238174 -0.000059095 0.000249723 6 6 -0.000304125 -0.000078103 0.000302329 7 1 -0.000000826 -0.000001754 0.000001587 8 1 -0.000042307 -0.000004508 0.000039948 9 1 -0.000040915 -0.000001065 0.000041432 10 6 -0.000151345 -0.000000737 0.000119689 11 6 -0.000152154 -0.000033697 0.000175652 12 1 -0.000014882 -0.000005855 0.000016301 13 1 -0.000024765 -0.000007551 0.000024545 14 1 -0.000010372 -0.000003447 0.000013565 15 16 0.001247314 0.000128745 -0.001313402 16 8 0.000080356 0.000172308 0.000044883 17 8 0.000939570 0.000090241 -0.000957077 18 1 -0.000010953 -0.000001425 0.000012916 19 1 -0.000015840 0.000001018 0.000011397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313402 RMS 0.000334782 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 = 0.000000032 at pt 47 Maximum DWI gradient std dev = 0.006300872 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30138 NET REACTION COORDINATE UP TO THIS POINT = 8.69546 # 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 -0.083697 -1.656171 1.338871 2 6 0 -1.121493 -1.667129 0.480164 3 6 0 -1.779085 -0.428584 0.025439 4 6 0 -1.239243 0.857551 0.542623 5 6 0 -0.100378 0.779563 1.474565 6 6 0 0.437551 -0.396387 1.854680 7 1 0 -3.341377 0.377073 -1.197305 8 1 0 0.400371 -2.572882 1.671719 9 1 0 -1.514885 -2.600446 0.074700 10 6 0 -2.816986 -0.490865 -0.825211 11 6 0 -1.742666 2.052739 0.191429 12 1 0 0.277375 1.727340 1.860507 13 1 0 1.274889 -0.448278 2.551379 14 1 0 -1.360810 2.991577 0.563116 15 16 0 1.588521 0.385280 -1.017261 16 8 0 2.796614 0.631758 -0.333462 17 8 0 0.997915 -0.704258 -1.687374 18 1 0 -2.575928 2.176029 -0.484702 19 1 0 -3.210495 -1.419399 -1.213033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.471116 1.474176 0.000000 4 C 2.878906 2.528196 1.487633 0.000000 5 C 2.439568 2.831573 2.525400 1.473640 0.000000 6 C 1.457674 2.436123 2.874132 2.470930 1.347855 7 H 4.602037 3.452615 2.141248 2.770771 4.219593 8 H 1.088792 2.134540 3.472503 3.966240 3.395365 9 H 2.130277 1.090981 2.188426 3.500382 3.922360 10 C 3.675875 2.441781 1.343400 2.485652 3.779275 11 C 4.221945 3.782412 2.487136 1.343594 2.442238 12 H 3.442474 3.922320 3.499216 2.189402 1.090839 13 H 2.185163 3.393844 3.963272 3.472918 2.135060 14 H 4.882046 4.665586 3.487342 2.137584 2.704152 15 S 3.537682 3.714679 3.618062 3.263821 3.035957 16 O 4.040732 4.615022 4.710643 4.136019 3.418095 17 O 3.351743 3.180759 3.274363 3.523778 3.661397 18 H 4.921624 4.220924 2.771139 2.140211 3.452128 19 H 4.042912 2.700410 2.136460 3.486067 4.661700 6 7 8 9 10 6 C 0.000000 7 H 4.918653 0.000000 8 H 2.184488 5.561853 0.000000 9 H 3.440670 3.717484 2.493879 0.000000 10 C 4.216960 1.080165 4.573930 2.637354 0.000000 11 C 3.676679 2.700429 5.308506 4.660219 2.942388 12 H 2.129767 4.926337 4.306121 5.013086 4.659247 13 H 1.090513 6.003645 2.460188 4.306809 5.305339 14 H 4.047288 3.722548 5.940872 5.615426 4.021854 15 S 3.191204 4.933192 4.170496 4.442754 4.495888 16 O 3.377903 6.203711 4.475762 5.403958 5.745834 17 O 3.599297 4.498767 3.890028 3.607575 3.916929 18 H 4.601204 2.080855 6.005052 4.924779 2.699329 19 H 4.875003 1.801303 4.763472 2.434794 1.080477 11 12 13 14 15 11 C 0.000000 12 H 2.640506 0.000000 13 H 4.574942 2.491115 0.000000 14 H 1.079528 2.442370 4.767883 0.000000 15 S 3.916396 3.435372 3.678094 4.241336 0.000000 16 O 4.785370 3.515732 3.435759 4.863823 1.409901 17 O 4.317606 4.361113 4.255499 4.928234 1.408886 18 H 1.080129 3.720573 5.561795 1.799876 4.564322 19 H 4.022783 5.613720 5.935701 5.102231 5.130862 16 17 18 19 16 O 0.000000 17 O 2.617887 0.000000 18 H 5.592124 4.744979 0.000000 19 H 6.408295 4.295014 3.722935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3500296 0.7670644 0.7489792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2964096556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000478 -0.000084 0.000468 Rot= 1.000000 0.000024 0.000010 0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117835229396E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.71D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=8.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000362527 -0.000058006 0.000354455 2 6 -0.000350663 -0.000042516 0.000327872 3 6 -0.000229770 -0.000028416 0.000208594 4 6 -0.000199477 -0.000035555 0.000206899 5 6 -0.000231367 -0.000052086 0.000243979 6 6 -0.000289879 -0.000069144 0.000290287 7 1 -0.000002298 -0.000001149 0.000002830 8 1 -0.000038047 -0.000003940 0.000035595 9 1 -0.000035287 -0.000001136 0.000034713 10 6 -0.000143086 0.000001305 0.000114839 11 6 -0.000146858 -0.000028211 0.000169238 12 1 -0.000015333 -0.000005074 0.000017141 13 1 -0.000024194 -0.000006742 0.000024459 14 1 -0.000010644 -0.000002889 0.000013775 15 16 0.001179692 0.000122912 -0.001242293 16 8 0.000059494 0.000148967 0.000032857 17 8 0.000864888 0.000061712 -0.000857686 18 1 -0.000010191 -0.000001087 0.000012046 19 1 -0.000014451 0.000001054 0.000010400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242293 RMS 0.000311178 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 = 0.000000030 at pt 45 Maximum DWI gradient std dev = 0.007016707 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30138 NET REACTION COORDINATE UP TO THIS POINT = 8.99684 # 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 -0.092753 -1.657587 1.347542 2 6 0 -1.129985 -1.668150 0.488213 3 6 0 -1.784687 -0.429181 0.030682 4 6 0 -1.244246 0.856667 0.547902 5 6 0 -0.106356 0.778218 1.480930 6 6 0 0.430156 -0.397928 1.862103 7 1 0 -3.342846 0.377489 -1.196654 8 1 0 0.389420 -2.574615 1.682298 9 1 0 -1.525138 -2.601446 0.084463 10 6 0 -2.820683 -0.490836 -0.822347 11 6 0 -1.746426 2.052095 0.195745 12 1 0 0.272551 1.725912 1.865852 13 1 0 1.267380 -0.450228 2.558841 14 1 0 -1.364133 2.990765 0.567409 15 16 0 1.599169 0.386328 -1.029412 16 8 0 2.798879 0.634806 -0.332166 17 8 0 1.013994 -0.703423 -1.703369 18 1 0 -2.579014 2.175782 -0.481131 19 1 0 -3.214778 -1.419182 -1.209997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347000 0.000000 3 C 2.470980 1.474114 0.000000 4 C 2.878686 2.528106 1.487615 0.000000 5 C 2.439493 2.831611 2.525436 1.473598 0.000000 6 C 1.457719 2.436201 2.874127 2.470780 1.347760 7 H 4.601910 3.452560 2.141246 2.770778 4.219587 8 H 1.088803 2.134505 3.472385 3.966033 3.395266 9 H 2.130250 1.090963 2.188376 3.500318 3.922396 10 C 3.675776 2.441740 1.343410 2.485660 3.779307 11 C 4.221732 3.782296 2.487055 1.343595 2.442191 12 H 3.442406 3.922327 3.499215 2.189349 1.090806 13 H 2.185160 3.393847 3.963224 3.472768 2.134976 14 H 4.881823 4.665467 3.487259 2.137552 2.704051 15 S 3.562316 3.737960 3.638590 3.285445 3.060100 16 O 4.054383 4.627376 4.719407 4.143743 3.427576 17 O 3.382806 3.214090 3.303749 3.549895 3.686490 18 H 4.921408 4.220796 2.771055 2.140229 3.452087 19 H 4.042881 2.700419 2.136480 3.486072 4.661754 6 7 8 9 10 6 C 0.000000 7 H 4.918618 0.000000 8 H 2.184480 5.561753 0.000000 9 H 3.440736 3.717443 2.493858 0.000000 10 C 4.216972 1.080161 4.573854 2.637312 0.000000 11 C 3.676530 2.700303 5.308308 4.660129 2.942285 12 H 2.129683 4.926285 4.306029 5.013089 4.659236 13 H 1.090470 6.003586 2.460115 4.306790 5.305313 14 H 4.047091 3.722423 5.940655 5.615335 4.021754 15 S 3.215977 4.944852 4.193333 4.464169 4.510808 16 O 3.390016 6.207604 4.490428 5.417013 5.752115 17 O 3.625850 4.517432 3.918443 3.639509 3.940323 18 H 4.601068 2.080690 6.004856 4.924678 2.699201 19 H 4.875069 1.801279 4.763469 2.434802 1.080467 11 12 13 14 15 11 C 0.000000 12 H 2.640440 0.000000 13 H 4.574809 2.491085 0.000000 14 H 1.079529 2.442242 4.767714 0.000000 15 S 3.933040 3.454989 3.699387 4.256065 0.000000 16 O 4.790324 3.521949 3.446840 4.867284 1.409680 17 O 4.338138 4.380724 4.277236 4.945599 1.408618 18 H 1.080121 3.720502 5.561664 1.799880 4.578206 19 H 4.022678 5.613727 5.935719 5.102126 5.144567 16 17 18 19 16 O 0.000000 17 O 2.618563 0.000000 18 H 5.596296 4.763758 0.000000 19 H 6.415102 4.317203 3.722796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3444453 0.7612552 0.7437337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8570401298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000482 -0.000076 0.000474 Rot= 1.000000 0.000018 0.000011 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119373475548E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=8.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.96D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.74D-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 -0.000328169 -0.000049714 0.000319175 2 6 -0.000308056 -0.000034594 0.000285495 3 6 -0.000209022 -0.000022435 0.000189717 4 6 -0.000189258 -0.000029596 0.000197321 5 6 -0.000226922 -0.000045400 0.000241045 6 6 -0.000276692 -0.000060762 0.000279717 7 1 -0.000003511 -0.000000561 0.000003843 8 1 -0.000033950 -0.000003486 0.000031510 9 1 -0.000030178 -0.000001183 0.000028795 10 6 -0.000134545 0.000003432 0.000109741 11 6 -0.000140901 -0.000023124 0.000162470 12 1 -0.000016037 -0.000004270 0.000018300 13 1 -0.000023677 -0.000005975 0.000024382 14 1 -0.000010801 -0.000002383 0.000013862 15 16 0.001117296 0.000115158 -0.001176268 16 8 0.000039517 0.000128423 0.000021412 17 8 0.000797197 0.000036138 -0.000770967 18 1 -0.000009242 -0.000000776 0.000011068 19 1 -0.000013050 0.000001107 0.000009381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176268 RMS 0.000290009 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 = 0.000000027 at pt 47 Maximum DWI gradient std dev = 0.007865491 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 9.29821 # 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 -0.101569 -1.658880 1.355964 2 6 0 -1.138024 -1.669036 0.495747 3 6 0 -1.790187 -0.429681 0.035828 4 6 0 -1.249377 0.855875 0.553349 5 6 0 -0.112697 0.776954 1.487750 6 6 0 0.422528 -0.399384 1.869828 7 1 0 -3.344659 0.377940 -1.195546 8 1 0 0.378913 -2.576201 1.692376 9 1 0 -1.534510 -2.602266 0.093201 10 6 0 -2.824421 -0.490737 -0.819394 11 6 0 -1.750309 2.051538 0.200208 12 1 0 0.267070 1.724538 1.871996 13 1 0 1.259439 -0.452099 2.566846 14 1 0 -1.367757 2.990031 0.572053 15 16 0 1.609977 0.387336 -1.041888 16 8 0 2.800974 0.637706 -0.330943 17 8 0 1.030008 -0.702985 -1.718894 18 1 0 -2.582036 2.175624 -0.477637 19 1 0 -3.218939 -1.418886 -1.207056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.470853 1.474057 0.000000 4 C 2.878480 2.528021 1.487601 0.000000 5 C 2.439422 2.831648 2.525473 1.473559 0.000000 6 C 1.457761 2.436276 2.874123 2.470639 1.347672 7 H 4.601790 3.452510 2.141243 2.770788 4.219582 8 H 1.088813 2.134471 3.472275 3.965836 3.395173 9 H 2.130227 1.090946 2.188330 3.500254 3.922429 10 C 3.675685 2.441705 1.343419 2.485669 3.779338 11 C 4.221530 3.782183 2.486978 1.343597 2.442151 12 H 3.442340 3.922333 3.499211 2.189296 1.090772 13 H 2.185155 3.393850 3.963177 3.472625 2.134895 14 H 4.881610 4.665351 3.487178 2.137519 2.703957 15 S 3.586932 3.760917 3.659249 3.307600 3.085203 16 O 4.067520 4.638985 4.727853 4.151496 3.437516 17 O 3.413056 3.246268 3.332753 3.576134 3.711948 18 H 4.921202 4.220671 2.770972 2.140246 3.452052 19 H 4.042853 2.700430 2.136498 3.486078 4.661806 6 7 8 9 10 6 C 0.000000 7 H 4.918583 0.000000 8 H 2.184473 5.561658 0.000000 9 H 3.440799 3.717411 2.493838 0.000000 10 C 4.216983 1.080157 4.573784 2.637282 0.000000 11 C 3.676394 2.700188 5.308118 4.660034 2.942187 12 H 2.129605 4.926229 4.305941 5.013087 4.659221 13 H 1.090427 6.003523 2.460048 4.306773 5.305283 14 H 4.046909 3.722307 5.940447 5.615237 4.021659 15 S 3.241459 4.957028 4.215954 4.484858 4.525970 16 O 3.402345 6.211588 4.504376 5.428973 5.758215 17 O 3.652415 4.536520 3.945836 3.669838 3.963682 18 H 4.600942 2.080542 6.004666 4.924571 2.699079 19 H 4.875129 1.801256 4.763467 2.434822 1.080457 11 12 13 14 15 11 C 0.000000 12 H 2.640383 0.000000 13 H 4.574686 2.491056 0.000000 14 H 1.079529 2.442126 4.767558 0.000000 15 S 3.950177 3.475950 3.721624 4.271501 0.000000 16 O 4.795334 3.529138 3.458495 4.871052 1.409469 17 O 4.358958 4.401072 4.299203 4.963475 1.408368 18 H 1.080112 3.720438 5.561541 1.799884 4.592312 19 H 4.022575 5.613728 5.935729 5.102024 5.158309 16 17 18 19 16 O 0.000000 17 O 2.619195 0.000000 18 H 5.600314 4.782675 0.000000 19 H 6.421566 4.339130 3.722661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3389294 0.7555071 0.7384574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4214216341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000484 -0.000067 0.000479 Rot= 1.000000 0.000012 0.000012 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120799486106E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.16D-07 Max=8.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=9.31D-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 -0.000296227 -0.000041957 0.000286751 2 6 -0.000269194 -0.000027490 0.000247623 3 6 -0.000190172 -0.000016914 0.000173058 4 6 -0.000180191 -0.000024048 0.000189339 5 6 -0.000224055 -0.000039070 0.000239894 6 6 -0.000264651 -0.000053004 0.000270504 7 1 -0.000004526 -0.000000007 0.000004691 8 1 -0.000030075 -0.000003106 0.000027737 9 1 -0.000025510 -0.000001171 0.000023572 10 6 -0.000126071 0.000005559 0.000104699 11 6 -0.000134639 -0.000018419 0.000155659 12 1 -0.000016896 -0.000003502 0.000019599 13 1 -0.000023240 -0.000005264 0.000024317 14 1 -0.000010891 -0.000001934 0.000013865 15 16 0.001059371 0.000105677 -0.001114622 16 8 0.000020453 0.000110416 0.000010622 17 8 0.000736358 0.000013544 -0.000695777 18 1 -0.000008163 -0.000000493 0.000010076 19 1 -0.000011681 0.000001182 0.000008393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114622 RMS 0.000271027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 57 Maximum DWI gradient std dev = 0.008828164 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 9.59958 # 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 -0.110100 -1.660037 1.364100 2 6 0 -1.145568 -1.669780 0.502742 3 6 0 -1.795568 -0.430074 0.040876 4 6 0 -1.254639 0.855182 0.558978 5 6 0 -0.119435 0.775781 1.495074 6 6 0 0.414673 -0.400738 1.877869 7 1 0 -3.346809 0.378436 -1.193981 8 1 0 0.368926 -2.577625 1.701889 9 1 0 -1.542944 -2.602903 0.100873 10 6 0 -2.828179 -0.490559 -0.816360 11 6 0 -1.754291 2.051076 0.204802 12 1 0 0.260852 1.723231 1.879041 13 1 0 1.251057 -0.453874 2.575420 14 1 0 -1.371666 2.989385 0.577037 15 16 0 1.620918 0.388276 -1.054665 16 8 0 2.802869 0.640461 -0.329801 17 8 0 1.045941 -0.702956 -1.733976 18 1 0 -2.584941 2.175564 -0.474275 19 1 0 -3.222937 -1.418504 -1.204239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346933 0.000000 3 C 2.470736 1.474005 0.000000 4 C 2.878284 2.527942 1.487588 0.000000 5 C 2.439355 2.831685 2.525510 1.473522 0.000000 6 C 1.457799 2.436348 2.874121 2.470508 1.347590 7 H 4.601678 3.452466 2.141240 2.770800 4.219579 8 H 1.088822 2.134438 3.472171 3.965649 3.395084 9 H 2.130207 1.090929 2.188288 3.500191 3.922459 10 C 3.675601 2.441674 1.343427 2.485680 3.779370 11 C 4.221339 3.782074 2.486902 1.343598 2.442117 12 H 3.442277 3.922338 3.499205 2.189243 1.090738 13 H 2.185148 3.393852 3.963130 3.472488 2.134818 14 H 4.881408 4.665239 3.487099 2.137485 2.703871 15 S 3.611431 3.783458 3.679984 3.330266 3.111295 16 O 4.080071 4.649784 4.735934 4.159255 3.447947 17 O 3.442458 3.277250 3.361359 3.602513 3.737851 18 H 4.921006 4.220548 2.770892 2.140262 3.452021 19 H 4.042828 2.700442 2.136513 3.486084 4.661856 6 7 8 9 10 6 C 0.000000 7 H 4.918549 0.000000 8 H 2.184467 5.561568 0.000000 9 H 3.440859 3.717386 2.493820 0.000000 10 C 4.216992 1.080152 4.573718 2.637261 0.000000 11 C 3.676268 2.700080 5.307937 4.659935 2.942094 12 H 2.129532 4.926170 4.305859 5.013083 4.659202 13 H 1.090385 6.003457 2.459985 4.306756 5.305250 14 H 4.046740 3.722197 5.940248 5.615137 4.021567 15 S 3.267618 4.969689 4.238236 4.504713 4.541321 16 O 3.414877 6.215626 4.517512 5.439759 5.764082 17 O 3.679030 4.556013 3.972141 3.698486 3.986971 18 H 4.600825 2.080406 6.004483 4.924460 2.698963 19 H 4.875186 1.801234 4.763467 2.434850 1.080447 11 12 13 14 15 11 C 0.000000 12 H 2.640333 0.000000 13 H 4.574573 2.491031 0.000000 14 H 1.079529 2.442022 4.767415 0.000000 15 S 3.967770 3.498359 3.744801 4.287630 0.000000 16 O 4.800349 3.537404 3.470735 4.875094 1.409268 17 O 4.380052 4.422289 4.321459 4.981865 1.408136 18 H 1.080103 3.720381 5.561426 1.799888 4.606571 19 H 4.022475 5.613724 5.935735 5.101925 5.172016 16 17 18 19 16 O 0.000000 17 O 2.619785 0.000000 18 H 5.604098 4.801669 0.000000 19 H 6.427621 4.360728 3.722528 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3334733 0.7498273 0.7331691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.9899727073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000485 -0.000057 0.000483 Rot= 1.000000 0.000005 0.000014 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122125967661E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.63D-03 Max=9.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.04D-07 Max=8.69D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.88D-08 Max=4.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=9.16D-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 -0.000266747 -0.000034688 0.000257197 2 6 -0.000233735 -0.000021092 0.000213744 3 6 -0.000172946 -0.000011835 0.000158274 4 6 -0.000171963 -0.000018911 0.000182512 5 6 -0.000222116 -0.000033139 0.000239670 6 6 -0.000253699 -0.000045903 0.000262372 7 1 -0.000005380 0.000000490 0.000005420 8 1 -0.000026465 -0.000002756 0.000024293 9 1 -0.000021226 -0.000001058 0.000018975 10 6 -0.000117910 0.000007631 0.000099896 11 6 -0.000128320 -0.000014081 0.000149001 12 1 -0.000017841 -0.000002832 0.000020894 13 1 -0.000022897 -0.000004622 0.000024241 14 1 -0.000010937 -0.000001543 0.000013798 15 16 0.001005196 0.000094730 -0.001056506 16 8 0.000002321 0.000094700 0.000000498 17 8 0.000682041 -0.000006135 -0.000630890 18 1 -0.000007004 -0.000000241 0.000009142 19 1 -0.000010373 0.000001285 0.000007468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056506 RMS 0.000253954 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 = 0.000000021 at pt 61 Maximum DWI gradient std dev = 0.009885399 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 9.90095 # 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 -0.118304 -1.661047 1.371926 2 6 0 -1.152580 -1.670374 0.509176 3 6 0 -1.800812 -0.430355 0.045820 4 6 0 -1.260026 0.854598 0.564796 5 6 0 -0.126588 0.774710 1.502934 6 6 0 0.406595 -0.401978 1.886232 7 1 0 -3.349289 0.378983 -1.191954 8 1 0 0.359520 -2.578874 1.710789 9 1 0 -1.550387 -2.603355 0.107447 10 6 0 -2.831938 -0.490297 -0.813253 11 6 0 -1.758353 2.050718 0.209513 12 1 0 0.253843 1.722001 1.887053 13 1 0 1.242229 -0.455538 2.584582 14 1 0 -1.375848 2.988837 0.582351 15 16 0 1.631959 0.389117 -1.067709 16 8 0 2.804535 0.643075 -0.328746 17 8 0 1.061783 -0.703336 -1.748655 18 1 0 -2.587685 2.175609 -0.471083 19 1 0 -3.226741 -1.418030 -1.201564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.470626 1.473958 0.000000 4 C 2.878100 2.527869 1.487579 0.000000 5 C 2.439292 2.831722 2.525548 1.473488 0.000000 6 C 1.457836 2.436419 2.874120 2.470385 1.347514 7 H 4.601573 3.452426 2.141237 2.770812 4.219577 8 H 1.088830 2.134407 3.472074 3.965471 3.395001 9 H 2.130191 1.090912 2.188250 3.500131 3.922488 10 C 3.675523 2.441648 1.343435 2.485692 3.779402 11 C 4.221157 3.781969 2.486830 1.343599 2.442088 12 H 3.442218 3.922344 3.499198 2.189190 1.090704 13 H 2.185140 3.393854 3.963086 3.472359 2.134744 14 H 4.881215 4.665131 3.487024 2.137451 2.703790 15 S 3.635713 3.805486 3.700729 3.353404 3.138371 16 O 4.091974 4.659712 4.743604 4.166991 3.458881 17 O 3.470999 3.307017 3.389559 3.629051 3.764262 18 H 4.920819 4.220429 2.770813 2.140279 3.451994 19 H 4.042807 2.700454 2.136525 3.486091 4.661906 6 7 8 9 10 6 C 0.000000 7 H 4.918515 0.000000 8 H 2.184462 5.561484 0.000000 9 H 3.440917 3.717369 2.493802 0.000000 10 C 4.217002 1.080146 4.573658 2.637248 0.000000 11 C 3.676153 2.699979 5.307763 4.659835 2.942005 12 H 2.129465 4.926108 4.305783 5.013078 4.659180 13 H 1.090342 6.003390 2.459928 4.306741 5.305217 14 H 4.046582 3.722092 5.940057 5.615034 4.021477 15 S 3.294406 4.982808 4.260061 4.523627 4.556807 16 O 3.427591 6.219680 4.529764 5.449304 5.769671 17 O 3.705737 4.575903 3.997320 3.725402 4.010165 18 H 4.600717 2.080279 6.004307 4.924346 2.698851 19 H 4.875241 1.801212 4.763468 2.434886 1.080436 11 12 13 14 15 11 C 0.000000 12 H 2.640289 0.000000 13 H 4.574469 2.491010 0.000000 14 H 1.079530 2.441928 4.767282 0.000000 15 S 3.985778 3.522272 3.768894 4.304433 0.000000 16 O 4.805322 3.546812 3.483566 4.879374 1.409076 17 O 4.401409 4.444479 4.344066 5.000777 1.407921 18 H 1.080093 3.720329 5.561319 1.799893 4.620921 19 H 4.022377 5.613716 5.935738 5.101826 5.185620 16 17 18 19 16 O 0.000000 17 O 2.620334 0.000000 18 H 5.607581 4.820698 0.000000 19 H 6.433215 4.381955 3.722396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3280725 0.7442239 0.7278867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.5631562532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000483 -0.000047 0.000487 Rot= 1.000000 -0.000001 0.000015 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123364088881E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.06D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.91D-07 Max=8.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.83D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.00D-09 Max=8.99D-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 -0.000239668 -0.000027844 0.000230395 2 6 -0.000201420 -0.000015314 0.000183448 3 6 -0.000157156 -0.000007197 0.000145086 4 6 -0.000164319 -0.000014173 0.000176465 5 6 -0.000220548 -0.000027646 0.000239651 6 6 -0.000243683 -0.000039484 0.000254958 7 1 -0.000006093 0.000000908 0.000006059 8 1 -0.000023136 -0.000002397 0.000021174 9 1 -0.000017281 -0.000000805 0.000014951 10 6 -0.000110210 0.000009608 0.000095416 11 6 -0.000122105 -0.000010102 0.000142604 12 1 -0.000018813 -0.000002311 0.000022067 13 1 -0.000022642 -0.000004061 0.000024118 14 1 -0.000010957 -0.000001215 0.000013673 15 16 0.000953944 0.000082561 -0.001001045 16 8 -0.000014765 0.000081067 -0.000008934 17 8 0.000633795 -0.000022997 -0.000575034 18 1 -0.000005797 -0.000000021 0.000008317 19 1 -0.000009146 0.000001424 0.000006632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001045 RMS 0.000238494 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.011004724 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 10.20232 # 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 -0.126150 -1.661901 1.379419 2 6 0 -1.159030 -1.670813 0.515034 3 6 0 -1.805904 -0.430518 0.050656 4 6 0 -1.265532 0.854128 0.570801 5 6 0 -0.134160 0.773749 1.511339 6 6 0 0.398304 -0.403093 1.894914 7 1 0 -3.352097 0.379587 -1.189464 8 1 0 0.350741 -2.579941 1.719044 9 1 0 -1.556802 -2.603618 0.112904 10 6 0 -2.835685 -0.489945 -0.810075 11 6 0 -1.762477 2.050471 0.214327 12 1 0 0.246018 1.720857 1.896062 13 1 0 1.232957 -0.457081 2.594338 14 1 0 -1.380290 2.988393 0.587986 15 16 0 1.643065 0.389830 -1.080974 16 8 0 2.805945 0.645559 -0.327784 17 8 0 1.077535 -0.704122 -1.762976 18 1 0 -2.590241 2.175765 -0.468086 19 1 0 -3.230332 -1.417458 -1.199039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346879 0.000000 3 C 2.470524 1.473915 0.000000 4 C 2.877925 2.527802 1.487571 0.000000 5 C 2.439233 2.831760 2.525586 1.473457 0.000000 6 C 1.457870 2.436488 2.874121 2.470269 1.347443 7 H 4.601474 3.452390 2.141233 2.770826 4.219576 8 H 1.088838 2.134377 3.471982 3.965303 3.394923 9 H 2.130177 1.090896 2.188216 3.500073 3.922516 10 C 3.675452 2.441626 1.343443 2.485705 3.779434 11 C 4.220984 3.781868 2.486761 1.343601 2.442063 12 H 3.442162 3.922350 3.499189 2.189137 1.090670 13 H 2.185130 3.393856 3.963042 3.472235 2.134675 14 H 4.881031 4.665028 3.486951 2.137417 2.703714 15 S 3.659679 3.826909 3.721417 3.376961 3.166387 16 O 4.103181 4.668721 4.750823 4.174671 3.470306 17 O 3.498691 3.335573 3.417359 3.655765 3.791233 18 H 4.920640 4.220315 2.770738 2.140296 3.451972 19 H 4.042789 2.700468 2.136536 3.486098 4.661955 6 7 8 9 10 6 C 0.000000 7 H 4.918483 0.000000 8 H 2.184458 5.561406 0.000000 9 H 3.440974 3.717359 2.493786 0.000000 10 C 4.217012 1.080140 4.573603 2.637242 0.000000 11 C 3.676047 2.699884 5.307596 4.659735 2.941919 12 H 2.129403 4.926044 4.305713 5.013072 4.659154 13 H 1.090300 6.003323 2.459874 4.306726 5.305182 14 H 4.046435 3.721991 5.939874 5.614931 4.021391 15 S 3.321756 4.996350 4.281325 4.541500 4.572372 16 O 3.440465 6.223722 4.541077 5.457556 5.774943 17 O 3.732577 4.596192 4.021367 3.750566 4.033260 18 H 4.600617 2.080160 6.004137 4.924231 2.698742 19 H 4.875293 1.801191 4.763472 2.434928 1.080426 11 12 13 14 15 11 C 0.000000 12 H 2.640251 0.000000 13 H 4.574373 2.490994 0.000000 14 H 1.079530 2.441841 4.767158 0.000000 15 S 4.004153 3.547691 3.793858 4.321878 0.000000 16 O 4.810212 3.557385 3.496985 4.883858 1.408894 17 O 4.423028 4.467718 4.367078 5.020219 1.407722 18 H 1.080084 3.720282 5.561219 1.799898 4.635307 19 H 4.022280 5.613705 5.935738 5.101729 5.199060 16 17 18 19 16 O 0.000000 17 O 2.620843 0.000000 18 H 5.610708 4.839739 0.000000 19 H 6.438305 4.402794 3.722266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3227263 0.7387053 0.7226258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1414378340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000481 -0.000036 0.000490 Rot= 1.000000 -0.000008 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124523356320E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.57D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.81D-07 Max=8.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.79D-08 Max=4.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-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 -0.000214859 -0.000021375 0.000206143 2 6 -0.000172054 -0.000010078 0.000156397 3 6 -0.000142644 -0.000003001 0.000133256 4 6 -0.000157061 -0.000009834 0.000170895 5 6 -0.000218894 -0.000022623 0.000239240 6 6 -0.000234364 -0.000033756 0.000247837 7 1 -0.000006678 0.000001229 0.000006633 8 1 -0.000020094 -0.000001998 0.000018366 9 1 -0.000013649 -0.000000381 0.000011470 10 6 -0.000103049 0.000011460 0.000091271 11 6 -0.000116087 -0.000006467 0.000136501 12 1 -0.000019766 -0.000001977 0.000023027 13 1 -0.000022456 -0.000003586 0.000023900 14 1 -0.000010960 -0.000000951 0.000013488 15 16 0.000904796 0.000069451 -0.000947301 16 8 -0.000030674 0.000069319 -0.000017682 17 8 0.000591073 -0.000037201 -0.000526966 18 1 -0.000004571 0.000000170 0.000007633 19 1 -0.000008010 0.000001599 0.000005890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947301 RMS 0.000224341 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 = 0.000000014 at pt 75 Maximum DWI gradient std dev = 0.012160288 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 10.50368 # 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 -0.133617 -1.662593 1.386567 2 6 0 -1.164902 -1.671093 0.520311 3 6 0 -1.810832 -0.430559 0.055381 4 6 0 -1.271145 0.853776 0.576987 5 6 0 -0.142145 0.772902 1.520283 6 6 0 0.389814 -0.404078 1.903905 7 1 0 -3.355228 0.380251 -1.186509 8 1 0 0.342617 -2.580818 1.726640 9 1 0 -1.562170 -2.603689 0.117244 10 6 0 -2.839413 -0.489499 -0.806828 11 6 0 -1.766650 2.050337 0.219238 12 1 0 0.237373 1.719805 1.906068 13 1 0 1.223253 -0.458493 2.604679 14 1 0 -1.384979 2.988059 0.593929 15 16 0 1.654197 0.390388 -1.094407 16 8 0 2.807078 0.647924 -0.326919 17 8 0 1.093213 -0.705305 -1.776992 18 1 0 -2.592591 2.176037 -0.465292 19 1 0 -3.233700 -1.416787 -1.196666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346856 0.000000 3 C 2.470428 1.473876 0.000000 4 C 2.877760 2.527739 1.487566 0.000000 5 C 2.439178 2.831800 2.525624 1.473428 0.000000 6 C 1.457902 2.436555 2.874123 2.470161 1.347378 7 H 4.601382 3.452358 2.141229 2.770838 4.219574 8 H 1.088846 2.134348 3.471896 3.965144 3.394851 9 H 2.130166 1.090881 2.188185 3.500018 3.922545 10 C 3.675386 2.441608 1.343450 2.485719 3.779466 11 C 4.220818 3.781771 2.486695 1.343603 2.442044 12 H 3.442111 3.922357 3.499179 2.189084 1.090637 13 H 2.185119 3.393858 3.963000 3.472118 2.134609 14 H 4.880855 4.664928 3.486880 2.137383 2.703644 15 S 3.683238 3.847640 3.741977 3.400870 3.195272 16 O 4.113661 4.676779 4.757560 4.182264 3.482196 17 O 3.525566 3.362950 3.444787 3.682682 3.818800 18 H 4.920469 4.220203 2.770666 2.140312 3.451953 19 H 4.042775 2.700483 2.136544 3.486105 4.662002 6 7 8 9 10 6 C 0.000000 7 H 4.918452 0.000000 8 H 2.184456 5.561333 0.000000 9 H 3.441030 3.717355 2.493771 0.000000 10 C 4.217022 1.080134 4.573553 2.637245 0.000000 11 C 3.675948 2.699795 5.307435 4.659633 2.941836 12 H 2.129347 4.925974 4.305650 5.013068 4.659125 13 H 1.090259 6.003256 2.459824 4.306713 5.305148 14 H 4.046297 3.721895 5.939698 5.614826 4.021307 15 S 3.349585 5.010282 4.301931 4.558246 4.587966 16 O 3.453470 6.227725 4.551422 5.464485 5.779871 17 O 3.759590 4.616896 4.044302 3.773996 4.056271 18 H 4.600524 2.080052 6.003972 4.924114 2.698639 19 H 4.875344 1.801172 4.763479 2.434976 1.080416 11 12 13 14 15 11 C 0.000000 12 H 2.640219 0.000000 13 H 4.574284 2.490983 0.000000 14 H 1.079531 2.441763 4.767044 0.000000 15 S 4.022846 3.574576 3.819627 4.339927 0.000000 16 O 4.814981 3.569110 3.510973 4.888511 1.408722 17 O 4.444920 4.492055 4.390543 5.040203 1.407540 18 H 1.080074 3.720241 5.561126 1.799904 4.649681 19 H 4.022185 5.613690 5.935737 5.101634 5.212281 16 17 18 19 16 O 0.000000 17 O 2.621312 0.000000 18 H 5.613440 4.858790 0.000000 19 H 6.442864 4.423252 3.722138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3174383 0.7332787 0.7173993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.7252385499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000478 -0.000024 0.000493 Rot= 1.000000 -0.000014 0.000019 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125611562386E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=8.56D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.31D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.71D-09 Max=8.54D-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 -0.000192145 -0.000015241 0.000184181 2 6 -0.000145480 -0.000005322 0.000132309 3 6 -0.000129303 0.000000752 0.000122582 4 6 -0.000150023 -0.000005889 0.000165532 5 6 -0.000216773 -0.000018083 0.000237965 6 6 -0.000225473 -0.000028712 0.000240601 7 1 -0.000007132 0.000001438 0.000007146 8 1 -0.000017331 -0.000001542 0.000015844 9 1 -0.000010309 0.000000231 0.000008498 10 6 -0.000096449 0.000013167 0.000087438 11 6 -0.000110315 -0.000003162 0.000130691 12 1 -0.000020651 -0.000001848 0.000023705 13 1 -0.000022311 -0.000003199 0.000023545 14 1 -0.000010948 -0.000000750 0.000013247 15 16 0.000856952 0.000055652 -0.000894382 16 8 -0.000045265 0.000059271 -0.000025773 17 8 0.000553292 -0.000048908 -0.000485485 18 1 -0.000003359 0.000000332 0.000007103 19 1 -0.000006978 0.000001812 0.000005251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894382 RMS 0.000211199 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 = 0.000000011 at pt 81 Maximum DWI gradient std dev = 0.013334175 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 10.80505 # 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 -0.140690 -1.663118 1.393363 2 6 0 -1.170187 -1.671209 0.525010 3 6 0 -1.815589 -0.430475 0.059993 4 6 0 -1.276856 0.853547 0.583343 5 6 0 -0.150524 0.772174 1.529741 6 6 0 0.381143 -0.404927 1.913185 7 1 0 -3.358679 0.380978 -1.183094 8 1 0 0.335162 -2.581499 1.733572 9 1 0 -1.566490 -2.603566 0.120483 10 6 0 -2.843118 -0.488958 -0.803511 11 6 0 -1.770864 2.050323 0.224239 12 1 0 0.227927 1.718848 1.917041 13 1 0 1.213135 -0.459770 2.615579 14 1 0 -1.389903 2.987838 0.600170 15 16 0 1.665316 0.390765 -1.107951 16 8 0 2.807918 0.650185 -0.326156 17 8 0 1.108841 -0.706870 -1.790765 18 1 0 -2.594731 2.176428 -0.462695 19 1 0 -3.236846 -1.416015 -1.194436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346836 0.000000 3 C 2.470338 1.473840 0.000000 4 C 2.877604 2.527681 1.487563 0.000000 5 C 2.439127 2.831839 2.525662 1.473402 0.000000 6 C 1.457933 2.436621 2.874127 2.470060 1.347317 7 H 4.601294 3.452330 2.141225 2.770850 4.219570 8 H 1.088853 2.134321 3.471815 3.964993 3.394784 9 H 2.130158 1.090866 2.188158 3.499966 3.922574 10 C 3.675326 2.441594 1.343456 2.485731 3.779495 11 C 4.220658 3.781676 2.486631 1.343604 2.442028 12 H 3.442065 3.922366 3.499168 2.189033 1.090605 13 H 2.185108 3.393860 3.962959 3.472008 2.134548 14 H 4.880684 4.664830 3.486813 2.137349 2.703578 15 S 3.706300 3.867606 3.762343 3.425057 3.224929 16 O 4.123398 4.683874 4.763797 4.189740 3.494512 17 O 3.551677 3.389208 3.471886 3.709831 3.846990 18 H 4.920303 4.220094 2.770597 2.140328 3.451939 19 H 4.042764 2.700499 2.136551 3.486111 4.662048 6 7 8 9 10 6 C 0.000000 7 H 4.918420 0.000000 8 H 2.184454 5.561265 0.000000 9 H 3.441085 3.717359 2.493757 0.000000 10 C 4.217031 1.080127 4.573508 2.637254 0.000000 11 C 3.675857 2.699714 5.307278 4.659530 2.941759 12 H 2.129298 4.925898 4.305594 5.013065 4.659090 13 H 1.090218 6.003187 2.459777 4.306702 5.305112 14 H 4.046167 3.721804 5.939526 5.614721 4.021227 15 S 3.377793 5.024566 4.321795 4.573799 4.603539 16 O 3.466576 6.231672 4.560788 5.470086 5.784438 17 O 3.786814 4.638039 4.066173 3.795751 4.079232 18 H 4.600437 2.079960 6.003810 4.923995 2.698543 19 H 4.875392 1.801153 4.763488 2.435031 1.080406 11 12 13 14 15 11 C 0.000000 12 H 2.640193 0.000000 13 H 4.574202 2.490977 0.000000 14 H 1.079532 2.441692 4.766937 0.000000 15 S 4.041806 3.602841 3.846109 4.358535 0.000000 16 O 4.819603 3.581945 3.525499 4.893302 1.408560 17 O 4.467108 4.517515 4.414499 5.060747 1.407374 18 H 1.080064 3.720204 5.561039 1.799910 4.664006 19 H 4.022093 5.613671 5.935734 5.101541 5.225239 16 17 18 19 16 O 0.000000 17 O 2.621744 0.000000 18 H 5.615753 4.877871 0.000000 19 H 6.446880 4.443365 3.722016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3122154 0.7279500 0.7122173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.3148949702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000473 -0.000012 0.000495 Rot= 1.000000 -0.000020 0.000021 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126634828871E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.50D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.70D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=8.27D-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 -0.000171337 -0.000009420 0.000164244 2 6 -0.000121560 -0.000000993 0.000110927 3 6 -0.000117033 0.000004070 0.000112883 4 6 -0.000143089 -0.000002342 0.000160171 5 6 -0.000213881 -0.000014025 0.000235464 6 6 -0.000216738 -0.000024331 0.000232880 7 1 -0.000007460 0.000001528 0.000007608 8 1 -0.000014835 -0.000001020 0.000013585 9 1 -0.000007259 0.000001025 0.000006008 10 6 -0.000090398 0.000014714 0.000083863 11 6 -0.000104807 -0.000000168 0.000125136 12 1 -0.000021427 -0.000001921 0.000024061 13 1 -0.000022171 -0.000002897 0.000023016 14 1 -0.000010917 -0.000000608 0.000012949 15 16 0.000809671 0.000041428 -0.000841502 16 8 -0.000058375 0.000050747 -0.000033231 17 8 0.000519852 -0.000058315 -0.000449492 18 1 -0.000002189 0.000000471 0.000006725 19 1 -0.000006048 0.000002058 0.000004706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841502 RMS 0.000198795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 87 Maximum DWI gradient std dev = 0.014518438 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 11.10642 # 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 -0.147365 -1.663473 1.399804 2 6 0 -1.174891 -1.671158 0.529144 3 6 0 -1.820174 -0.430264 0.064492 4 6 0 -1.282653 0.853441 0.589857 5 6 0 -0.159273 0.771564 1.539677 6 6 0 0.372312 -0.405639 1.922723 7 1 0 -3.362446 0.381767 -1.179225 8 1 0 0.328378 -2.581981 1.739846 9 1 0 -1.569782 -2.603246 0.122658 10 6 0 -2.846801 -0.488321 -0.800120 11 6 0 -1.775115 2.050428 0.229330 12 1 0 0.217713 1.717987 1.928927 13 1 0 1.202632 -0.460913 2.626998 14 1 0 -1.395050 2.987733 0.606696 15 16 0 1.676381 0.390937 -1.121543 16 8 0 2.808455 0.652361 -0.325503 17 8 0 1.124461 -0.708802 -1.804359 18 1 0 -2.596670 2.176942 -0.460277 19 1 0 -3.239778 -1.415140 -1.192335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346818 0.000000 3 C 2.470253 1.473807 0.000000 4 C 2.877455 2.527627 1.487561 0.000000 5 C 2.439079 2.831880 2.525698 1.473378 0.000000 6 C 1.457962 2.436686 2.874130 2.469965 1.347262 7 H 4.601211 3.452306 2.141221 2.770860 4.219560 8 H 1.088860 2.134295 3.471739 3.964848 3.394721 9 H 2.130152 1.090852 2.188134 3.499915 3.922604 10 C 3.675270 2.441584 1.343461 2.485744 3.779519 11 C 4.220502 3.781581 2.486571 1.343605 2.442017 12 H 3.442023 3.922377 3.499155 2.188983 1.090574 13 H 2.185096 3.393862 3.962919 3.471903 2.134491 14 H 4.880517 4.664734 3.486749 2.137315 2.703517 15 S 3.728786 3.886741 3.782453 3.449447 3.255241 16 O 4.132389 4.690011 4.769526 4.197079 3.507208 17 O 3.577093 3.414437 3.498723 3.737254 3.875826 18 H 4.920140 4.219986 2.770533 2.140345 3.451928 19 H 4.042756 2.700518 2.136556 3.486117 4.662089 6 7 8 9 10 6 C 0.000000 7 H 4.918385 0.000000 8 H 2.184454 5.561201 0.000000 9 H 3.441140 3.717370 2.493744 0.000000 10 C 4.217037 1.080121 4.573467 2.637272 0.000000 11 C 3.675771 2.699644 5.307123 4.659423 2.941687 12 H 2.129255 4.925813 4.305546 5.013063 4.659049 13 H 1.090178 6.003114 2.459734 4.306692 5.305073 14 H 4.046044 3.721722 5.939355 5.614612 4.021151 15 S 3.406272 5.039165 4.340841 4.588109 4.619046 16 O 3.479752 6.235549 4.569181 5.474375 5.788639 17 O 3.814285 4.659663 4.087045 3.815921 4.102199 18 H 4.600355 2.079892 6.003648 4.923871 2.698459 19 H 4.875436 1.801136 4.763501 2.435096 1.080397 11 12 13 14 15 11 C 0.000000 12 H 2.640172 0.000000 13 H 4.574125 2.490978 0.000000 14 H 1.079534 2.441629 4.766836 0.000000 15 S 4.060985 3.632374 3.873196 4.377653 0.000000 16 O 4.824058 3.595824 3.540524 4.898204 1.408408 17 O 4.489630 4.544108 4.438973 5.081878 1.407224 18 H 1.080054 3.720173 5.560956 1.799917 4.678253 19 H 4.022006 5.613645 5.935728 5.101452 5.237896 16 17 18 19 16 O 0.000000 17 O 2.622139 0.000000 18 H 5.617640 4.897028 0.000000 19 H 6.450355 4.463191 3.721901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3070676 0.7227229 0.7070869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.9106334481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000469 0.000000 0.000497 Rot= 1.000000 -0.000026 0.000022 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127597748724E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.23D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.71D-09 Max=7.96D-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 -0.000152242 -0.000003913 0.000146064 2 6 -0.000100169 0.000002948 0.000092023 3 6 -0.000105765 0.000006961 0.000104006 4 6 -0.000136171 0.000000814 0.000154637 5 6 -0.000209999 -0.000010437 0.000231498 6 6 -0.000207913 -0.000020569 0.000224391 7 1 -0.000007663 0.000001502 0.000008016 8 1 -0.000012588 -0.000000435 0.000011559 9 1 -0.000004495 0.000001982 0.000003965 10 6 -0.000084855 0.000016091 0.000080484 11 6 -0.000099566 0.000002530 0.000119796 12 1 -0.000022057 -0.000002178 0.000024077 13 1 -0.000021999 -0.000002672 0.000022294 14 1 -0.000010862 -0.000000518 0.000012591 15 16 0.000762322 0.000027019 -0.000788090 16 8 -0.000069849 0.000043568 -0.000040075 17 8 0.000490185 -0.000065612 -0.000417978 18 1 -0.000001092 0.000000589 0.000006489 19 1 -0.000005224 0.000002328 0.000004252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788090 RMS 0.000186898 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 = 0.000000007 at pt 96 Maximum DWI gradient std dev = 0.015717110 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 11.40779 # 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 -0.153640 -1.663656 1.405889 2 6 0 -1.179026 -1.670937 0.532730 3 6 0 -1.824590 -0.429924 0.068882 4 6 0 -1.288527 0.853461 0.596513 5 6 0 -0.168362 0.771072 1.550045 6 6 0 0.363346 -0.406215 1.932485 7 1 0 -3.366525 0.382619 -1.174911 8 1 0 0.322257 -2.582262 1.745474 9 1 0 -1.572080 -2.602724 0.123815 10 6 0 -2.850470 -0.487585 -0.796652 11 6 0 -1.779403 2.050655 0.234513 12 1 0 0.206778 1.717220 1.941658 13 1 0 1.191779 -0.461922 2.638883 14 1 0 -1.400411 2.987744 0.613498 15 16 0 1.687354 0.390884 -1.135120 16 8 0 2.808684 0.654472 -0.324965 17 8 0 1.140126 -0.711084 -1.817840 18 1 0 -2.598424 2.177580 -0.458011 19 1 0 -3.242514 -1.414161 -1.190348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.470173 1.473778 0.000000 4 C 2.877313 2.527576 1.487560 0.000000 5 C 2.439036 2.831921 2.525733 1.473357 0.000000 6 C 1.457990 2.436749 2.874133 2.469876 1.347211 7 H 4.601130 3.452286 2.141217 2.770868 4.219541 8 H 1.088868 2.134271 3.471667 3.964710 3.394664 9 H 2.130149 1.090839 2.188113 3.499865 3.922633 10 C 3.675217 2.441578 1.343466 2.485755 3.779538 11 C 4.220347 3.781485 2.486514 1.343606 2.442010 12 H 3.441986 3.922389 3.499139 2.188934 1.090544 13 H 2.185084 3.393864 3.962879 3.471804 2.134438 14 H 4.880352 4.664637 3.486687 2.137281 2.703461 15 S 3.750616 3.904991 3.802249 3.473960 3.286082 16 O 4.140644 4.695209 4.774752 4.204266 3.520236 17 O 3.601896 3.438744 3.525381 3.765004 3.905327 18 H 4.919978 4.219875 2.770472 2.140361 3.451921 19 H 4.042751 2.700540 2.136560 3.486122 4.662124 6 7 8 9 10 6 C 0.000000 7 H 4.918344 0.000000 8 H 2.184454 5.561140 0.000000 9 H 3.441193 3.717391 2.493734 0.000000 10 C 4.217039 1.080115 4.573431 2.637300 0.000000 11 C 3.675689 2.699589 5.306967 4.659311 2.941624 12 H 2.129219 4.925714 4.305504 5.013063 4.658999 13 H 1.090139 6.003033 2.459693 4.306683 5.305029 14 H 4.045926 3.721651 5.939185 5.614498 4.021082 15 S 3.434903 5.054042 4.359003 4.601142 4.634449 16 O 3.492966 6.239352 4.576623 5.477391 5.792478 17 O 3.842040 4.681821 4.106997 3.834630 4.125243 18 H 4.600277 2.079859 6.003484 4.923740 2.698391 19 H 4.875476 1.801120 4.763518 2.435171 1.080388 11 12 13 14 15 11 C 0.000000 12 H 2.640158 0.000000 13 H 4.574053 2.490985 0.000000 14 H 1.079536 2.441577 4.766742 0.000000 15 S 4.080335 3.663036 3.900765 4.397231 0.000000 16 O 4.828342 3.610669 3.555996 4.903198 1.408265 17 O 4.512539 4.571830 4.463981 5.103632 1.407089 18 H 1.080044 3.720148 5.560878 1.799925 4.692404 19 H 4.021924 5.613610 5.935716 5.101369 5.250222 16 17 18 19 16 O 0.000000 17 O 2.622499 0.000000 18 H 5.619108 4.916327 0.000000 19 H 6.453303 4.482811 3.721797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3020070 0.7175987 0.7020130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5125652364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000464 0.000012 0.000498 Rot= 1.000000 -0.000031 0.000023 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128503616604E-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=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.61D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.27D-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 -0.000134684 0.000001274 0.000129404 2 6 -0.000081177 0.000006535 0.000075373 3 6 -0.000095425 0.000009442 0.000095819 4 6 -0.000129219 0.000003585 0.000148826 5 6 -0.000204994 -0.000007294 0.000225950 6 6 -0.000198799 -0.000017376 0.000214940 7 1 -0.000007745 0.000001365 0.000008369 8 1 -0.000010573 0.000000204 0.000009746 9 1 -0.000002024 0.000003073 0.000002335 10 6 -0.000079776 0.000017290 0.000077241 11 6 -0.000094583 0.000004952 0.000114624 12 1 -0.000022514 -0.000002592 0.000023757 13 1 -0.000021765 -0.000002516 0.000021369 14 1 -0.000010777 -0.000000474 0.000012177 15 16 0.000714428 0.000012605 -0.000733845 16 8 -0.000079564 0.000037559 -0.000046319 17 8 0.000463782 -0.000070940 -0.000390017 18 1 -0.000000094 0.000000691 0.000006375 19 1 -0.000004499 0.000002617 0.000003875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733845 RMS 0.000175333 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 = 0.000000006 at pt 17 Maximum DWI gradient std dev = 0.016941035 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 11.70916 # 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 -0.159520 -1.663665 1.411618 2 6 0 -1.182612 -1.670542 0.535792 3 6 0 -1.828846 -0.429454 0.073166 4 6 0 -1.294472 0.853605 0.603299 5 6 0 -0.177760 0.770695 1.560797 6 6 0 0.354269 -0.406655 1.942429 7 1 0 -3.370916 0.383533 -1.170161 8 1 0 0.316788 -2.582337 1.750470 9 1 0 -1.573428 -2.601995 0.124012 10 6 0 -2.854132 -0.486752 -0.793101 11 6 0 -1.783732 2.051006 0.239792 12 1 0 0.195172 1.716544 1.955158 13 1 0 1.180618 -0.462801 2.651170 14 1 0 -1.405980 2.987872 0.620568 15 16 0 1.698193 0.390585 -1.148616 16 8 0 2.808608 0.656536 -0.324553 17 8 0 1.155901 -0.713703 -1.831278 18 1 0 -2.600020 2.178347 -0.455860 19 1 0 -3.245074 -1.413077 -1.188453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346787 0.000000 3 C 2.470097 1.473750 0.000000 4 C 2.877177 2.527527 1.487561 0.000000 5 C 2.438995 2.831961 2.525765 1.473338 0.000000 6 C 1.458017 2.436810 2.874135 2.469792 1.347164 7 H 4.601050 3.452270 2.141212 2.770874 4.219511 8 H 1.088875 2.134248 3.471599 3.964576 3.394611 9 H 2.130147 1.090827 2.188095 3.499815 3.922663 10 C 3.675165 2.441576 1.343471 2.485765 3.779547 11 C 4.220192 3.781386 2.486459 1.343607 2.442007 12 H 3.441955 3.922402 3.499121 2.188887 1.090517 13 H 2.185071 3.393866 3.962839 3.471711 2.134389 14 H 4.880186 4.664536 3.486629 2.137247 2.703410 15 S 3.771715 3.922309 3.821677 3.498519 3.317318 16 O 4.148181 4.699503 4.779491 4.211296 3.533549 17 O 3.626173 3.462254 3.551960 3.793145 3.935513 18 H 4.919814 4.219759 2.770416 2.140377 3.451917 19 H 4.042747 2.700566 2.136563 3.486126 4.662152 6 7 8 9 10 6 C 0.000000 7 H 4.918293 0.000000 8 H 2.184456 5.561082 0.000000 9 H 3.441246 3.717422 2.493725 0.000000 10 C 4.217034 1.080109 4.573397 2.637338 0.000000 11 C 3.675611 2.699552 5.306807 4.659190 2.941570 12 H 2.129189 4.925598 4.305469 5.013065 4.658936 13 H 1.090101 6.002942 2.459655 4.306675 5.304977 14 H 4.045813 3.721594 5.939010 5.614376 4.021021 15 S 3.463564 5.069159 4.376213 4.612875 4.649706 16 O 3.506189 6.243084 4.583142 5.479186 5.795970 17 O 3.870110 4.704580 4.126115 3.852017 4.148455 18 H 4.600201 2.079870 6.003314 4.923598 2.698343 19 H 4.875508 1.801105 4.763538 2.435260 1.080379 11 12 13 14 15 11 C 0.000000 12 H 2.640153 0.000000 13 H 4.573985 2.490999 0.000000 14 H 1.079539 2.441535 4.766653 0.000000 15 S 4.099814 3.694679 3.928680 4.417216 0.000000 16 O 4.832455 3.626396 3.571862 4.908272 1.408131 17 O 4.535900 4.600673 4.489533 5.126055 1.406968 18 H 1.080034 3.720130 5.560802 1.799933 4.706446 19 H 4.021850 5.613565 5.935696 5.101292 5.262192 16 17 18 19 16 O 0.000000 17 O 2.622826 0.000000 18 H 5.620179 4.935855 0.000000 19 H 6.455749 4.502324 3.721708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2970470 0.7125765 0.6969986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.1207019814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000459 0.000024 0.000499 Rot= 1.000000 -0.000036 0.000024 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129354721063E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.14D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.99D-09 Max=9.06D-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 -0.000118505 0.000006124 0.000114069 2 6 -0.000064461 0.000009793 0.000060770 3 6 -0.000085955 0.000011537 0.000088223 4 6 -0.000122218 0.000005979 0.000142670 5 6 -0.000198822 -0.000004578 0.000218826 6 6 -0.000189271 -0.000014683 0.000204442 7 1 -0.000007713 0.000001131 0.000008663 8 1 -0.000008771 0.000000886 0.000008116 9 1 0.000000159 0.000004258 0.000001075 10 6 -0.000075098 0.000018305 0.000074075 11 6 -0.000089843 0.000007116 0.000109581 12 1 -0.000022780 -0.000003131 0.000023116 13 1 -0.000021432 -0.000002416 0.000020246 14 1 -0.000010660 -0.000000469 0.000011711 15 16 0.000665668 -0.000001612 -0.000678770 16 8 -0.000087380 0.000032546 -0.000051925 17 8 0.000440171 -0.000074475 -0.000364816 18 1 0.000000784 0.000000780 0.000006361 19 1 -0.000003870 0.000002910 0.000003568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678770 RMS 0.000163981 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 = 0.000000008 at pt 15 Maximum DWI gradient std dev = 0.018199287 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 12.01054 # 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 -0.165009 -1.663498 1.416988 2 6 0 -1.185675 -1.669970 0.538353 3 6 0 -1.832952 -0.428851 0.077352 4 6 0 -1.300483 0.853877 0.610200 5 6 0 -0.187432 0.770433 1.571880 6 6 0 0.345110 -0.406961 1.952510 7 1 0 -3.375617 0.384510 -1.164983 8 1 0 0.311957 -2.582205 1.754844 9 1 0 -1.573878 -2.601053 0.123308 10 6 0 -2.857800 -0.485819 -0.789461 11 6 0 -1.788113 2.051481 0.245177 12 1 0 0.182951 1.715954 1.969345 13 1 0 1.169195 -0.463554 2.663790 14 1 0 -1.411754 2.988118 0.627901 15 16 0 1.708856 0.390021 -1.161967 16 8 0 2.808235 0.658575 -0.324278 17 8 0 1.171858 -0.716647 -1.844739 18 1 0 -2.601490 2.179244 -0.453783 19 1 0 -3.247482 -1.411887 -1.186631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346774 0.000000 3 C 2.470023 1.473725 0.000000 4 C 2.877044 2.527478 1.487562 0.000000 5 C 2.438957 2.832002 2.525793 1.473321 0.000000 6 C 1.458043 2.436870 2.874135 2.469713 1.347121 7 H 4.600969 3.452258 2.141207 2.770877 4.219464 8 H 1.088883 2.134227 3.471534 3.964446 3.394562 9 H 2.130148 1.090816 2.188080 3.499764 3.922692 10 C 3.675115 2.441578 1.343474 2.485773 3.779545 11 C 4.220033 3.781280 2.486408 1.343607 2.442008 12 H 3.441928 3.922417 3.499098 2.188842 1.090491 13 H 2.185059 3.393867 3.962796 3.471623 2.134345 14 H 4.880017 4.664431 3.486573 2.137213 2.703366 15 S 3.792008 3.938650 3.840685 3.523047 3.348812 16 O 4.155022 4.702932 4.783766 4.218170 3.547105 17 O 3.650014 3.485099 3.578567 3.821747 3.966405 18 H 4.919644 4.219635 2.770364 2.140392 3.451918 19 H 4.042745 2.700598 2.136565 3.486129 4.662168 6 7 8 9 10 6 C 0.000000 7 H 4.918231 0.000000 8 H 2.184459 5.561024 0.000000 9 H 3.441298 3.717465 2.493719 0.000000 10 C 4.217019 1.080104 4.573366 2.637389 0.000000 11 C 3.675535 2.699539 5.306641 4.659058 2.941529 12 H 2.129165 4.925460 4.305441 5.013068 4.658860 13 H 1.090064 6.002835 2.459619 4.306670 5.304915 14 H 4.045704 3.721554 5.938828 5.614244 4.020970 15 S 3.492127 5.084476 4.392408 4.623289 4.664783 16 O 3.519391 6.246753 4.588770 5.479819 5.799136 17 O 3.898527 4.728017 4.144482 3.868237 4.171935 18 H 4.600125 2.079940 6.003133 4.923440 2.698321 19 H 4.875531 1.801091 4.763563 2.435366 1.080370 11 12 13 14 15 11 C 0.000000 12 H 2.640156 0.000000 13 H 4.573921 2.491021 0.000000 14 H 1.079543 2.441507 4.766569 0.000000 15 S 4.119380 3.727143 3.956797 4.437560 0.000000 16 O 4.836412 3.642921 3.588060 4.913423 1.408005 17 O 4.559793 4.630629 4.515628 5.149203 1.406862 18 H 1.080024 3.720121 5.560729 1.799941 4.720374 19 H 4.021785 5.613506 5.935665 5.101223 5.273781 16 17 18 19 16 O 0.000000 17 O 2.623122 0.000000 18 H 5.620884 4.955715 0.000000 19 H 6.457723 4.521840 3.721639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2922025 0.7076538 0.6920457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7349844563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000455 0.000036 0.000500 Rot= 1.000000 -0.000041 0.000024 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130152664079E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.52D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.18D-09 Max=9.73D-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 -0.000103569 0.000010626 0.000099902 2 6 -0.000049881 0.000012740 0.000048010 3 6 -0.000077297 0.000013266 0.000081127 4 6 -0.000115181 0.000008012 0.000136169 5 6 -0.000191513 -0.000002259 0.000210221 6 6 -0.000179275 -0.000012430 0.000192902 7 1 -0.000007572 0.000000809 0.000008895 8 1 -0.000007167 0.000001596 0.000006653 9 1 0.000002049 0.000005499 0.000000144 10 6 -0.000070776 0.000019142 0.000070948 11 6 -0.000085348 0.000009030 0.000104637 12 1 -0.000022848 -0.000003767 0.000022187 13 1 -0.000020984 -0.000002363 0.000018944 14 1 -0.000010508 -0.000000496 0.000011198 15 16 0.000615951 -0.000015526 -0.000623165 16 8 -0.000093252 0.000028355 -0.000056871 17 8 0.000418969 -0.000076297 -0.000341637 18 1 0.000001531 0.000000862 0.000006417 19 1 -0.000003331 0.000003203 0.000003318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623165 RMS 0.000152792 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 = 0.000000009 at pt 9 Maximum DWI gradient std dev = 0.019511256 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 12.31191 # 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 -0.170110 -1.663152 1.421997 2 6 0 -1.188239 -1.669216 0.540437 3 6 0 -1.836922 -0.428113 0.081444 4 6 0 -1.306558 0.854275 0.617207 5 6 0 -0.197348 0.770282 1.583243 6 6 0 0.335898 -0.407134 1.962680 7 1 0 -3.380629 0.385549 -1.159387 8 1 0 0.307752 -2.581861 1.758605 9 1 0 -1.573484 -2.599890 0.121764 10 6 0 -2.861486 -0.484785 -0.785726 11 6 0 -1.792557 2.052082 0.250679 12 1 0 0.170169 1.715446 1.984137 13 1 0 1.157561 -0.464185 2.676665 14 1 0 -1.417734 2.988483 0.635496 15 16 0 1.719300 0.389177 -1.175109 16 8 0 2.807577 0.660606 -0.324151 17 8 0 1.188080 -0.719910 -1.858284 18 1 0 -2.602872 2.180276 -0.451735 19 1 0 -3.249765 -1.410589 -1.184861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346763 0.000000 3 C 2.469952 1.473703 0.000000 4 C 2.876915 2.527429 1.487564 0.000000 5 C 2.438922 2.832041 2.525817 1.473306 0.000000 6 C 1.458068 2.436928 2.874131 2.469638 1.347082 7 H 4.600886 3.452251 2.141201 2.770877 4.219399 8 H 1.088891 2.134208 3.471473 3.964318 3.394516 9 H 2.130151 1.090805 2.188068 3.499710 3.922720 10 C 3.675064 2.441586 1.343476 2.485780 3.779529 11 C 4.219868 3.781166 2.486358 1.343607 2.442014 12 H 3.441906 3.922433 3.499071 2.188799 1.090468 13 H 2.185046 3.393869 3.962751 3.471540 2.134305 14 H 4.879842 4.664318 3.486520 2.137180 2.703328 15 S 3.811415 3.953968 3.859223 3.547468 3.380427 16 O 4.161190 4.705542 4.787607 4.224899 3.560864 17 O 3.673504 3.507412 3.605319 3.850888 3.998024 18 H 4.919465 4.219500 2.770317 2.140407 3.451922 19 H 4.042743 2.700636 2.136566 3.486131 4.662173 6 7 8 9 10 6 C 0.000000 7 H 4.918152 0.000000 8 H 2.184463 5.560967 0.000000 9 H 3.441350 3.717522 2.493716 0.000000 10 C 4.216993 1.080099 4.573337 2.637453 0.000000 11 C 3.675460 2.699555 5.306465 4.658912 2.941503 12 H 2.129148 4.925296 4.305420 5.013072 4.658765 13 H 1.090028 6.002709 2.459586 4.306665 5.304839 14 H 4.045597 3.721536 5.938636 5.614098 4.020930 15 S 3.520458 5.099955 4.407517 4.632368 4.679640 16 O 3.532542 6.250373 4.593537 5.479358 5.802004 17 O 3.927316 4.752220 4.162178 3.883446 4.195790 18 H 4.600050 2.080078 6.002939 4.923264 2.698329 19 H 4.875543 1.801079 4.763591 2.435493 1.080363 11 12 13 14 15 11 C 0.000000 12 H 2.640169 0.000000 13 H 4.573861 2.491050 0.000000 14 H 1.079547 2.441494 4.766490 0.000000 15 S 4.138993 3.760270 3.984964 4.458213 0.000000 16 O 4.840234 3.660164 3.604525 4.918656 1.407888 17 O 4.584306 4.661685 4.542257 5.173141 1.406769 18 H 1.080014 3.720121 5.560658 1.799951 4.734182 19 H 4.021732 5.613430 5.935621 5.101164 5.284966 16 17 18 19 16 O 0.000000 17 O 2.623387 0.000000 18 H 5.621266 4.976020 0.000000 19 H 6.459262 4.541476 3.721594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2874890 0.7028271 0.6871561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3553237485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000451 0.000048 0.000500 Rot= 1.000000 -0.000045 0.000024 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130898672592E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=4.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.38D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.06D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.48D-08 Max=4.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089765 0.000014772 0.000086787 2 6 -0.000037304 0.000015394 0.000036898 3 6 -0.000069405 0.000014651 0.000074481 4 6 -0.000108138 0.000009688 0.000129347 5 6 -0.000183163 -0.000000315 0.000200316 6 6 -0.000168827 -0.000010554 0.000180422 7 1 -0.000007330 0.000000411 0.000009068 8 1 -0.000005742 0.000002325 0.000005335 9 1 0.000003658 0.000006761 -0.000000501 10 6 -0.000066758 0.000019803 0.000067820 11 6 -0.000081089 0.000010715 0.000099782 12 1 -0.000022718 -0.000004474 0.000021006 13 1 -0.000020411 -0.000002346 0.000017491 14 1 -0.000010323 -0.000000549 0.000010647 15 16 0.000565355 -0.000029111 -0.000567631 16 8 -0.000097151 0.000024835 -0.000061088 17 8 0.000399845 -0.000076432 -0.000319819 18 1 0.000002137 0.000000937 0.000006524 19 1 -0.000002871 0.000003490 0.000003116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567631 RMS 0.000141766 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 = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.020885689 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 12.61329 # 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 -0.174827 -1.662623 1.426634 2 6 0 -1.190331 -1.668273 0.542065 3 6 0 -1.840770 -0.427237 0.085450 4 6 0 -1.312697 0.854803 0.624307 5 6 0 -0.207474 0.770241 1.594834 6 6 0 0.326665 -0.407175 1.972887 7 1 0 -3.385956 0.386649 -1.153381 8 1 0 0.304164 -2.581299 1.761753 9 1 0 -1.572303 -2.598497 0.119438 10 6 0 -2.865207 -0.483648 -0.781889 11 6 0 -1.797080 2.052812 0.256311 12 1 0 0.156882 1.715016 1.999455 13 1 0 1.145770 -0.464698 2.689715 14 1 0 -1.423924 2.988968 0.643353 15 16 0 1.729480 0.388034 -1.187978 16 8 0 2.806648 0.662645 -0.324186 17 8 0 1.204647 -0.723488 -1.871969 18 1 0 -2.604207 2.181447 -0.449668 19 1 0 -3.251950 -1.409179 -1.183124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469882 1.473682 0.000000 4 C 2.876788 2.527379 1.487566 0.000000 5 C 2.438889 2.832080 2.525836 1.473293 0.000000 6 C 1.458093 2.436985 2.874125 2.469567 1.347047 7 H 4.600798 3.452247 2.141194 2.770875 4.219310 8 H 1.088899 2.134190 3.471414 3.964191 3.394473 9 H 2.130155 1.090795 2.188059 3.499653 3.922748 10 C 3.675010 2.441598 1.343477 2.485785 3.779497 11 C 4.219694 3.781041 2.486311 1.343605 2.442024 12 H 3.441889 3.922450 3.499039 2.188758 1.090447 13 H 2.185034 3.393871 3.962703 3.471462 2.134269 14 H 4.879658 4.664195 3.486469 2.137146 2.703297 15 S 3.829853 3.968216 3.877237 3.571707 3.412025 16 O 4.166706 4.707379 4.791048 4.231497 3.574794 17 O 3.696716 3.529320 3.632330 3.880646 4.030389 18 H 4.919275 4.219351 2.770274 2.140422 3.451931 19 H 4.042741 2.700681 2.136567 3.486133 4.662162 6 7 8 9 10 6 C 0.000000 7 H 4.918055 0.000000 8 H 2.184467 5.560908 0.000000 9 H 3.441402 3.717594 2.493716 0.000000 10 C 4.216952 1.080094 4.573310 2.637533 0.000000 11 C 3.675386 2.699604 5.306276 4.658749 2.941494 12 H 2.129138 4.925103 4.305405 5.013077 4.658650 13 H 1.089993 6.002559 2.459555 4.306663 5.304746 14 H 4.045492 3.721544 5.938431 5.613935 4.020905 15 S 3.548424 5.115553 4.421467 4.640094 4.694239 16 O 3.545614 6.253966 4.597471 5.477871 5.804604 17 O 3.956491 4.777281 4.179266 3.897796 4.220132 18 H 4.599973 2.080299 6.002729 4.923065 2.698374 19 H 4.875541 1.801067 4.763623 2.435643 1.080355 11 12 13 14 15 11 C 0.000000 12 H 2.640194 0.000000 13 H 4.573803 2.491086 0.000000 14 H 1.079553 2.441498 4.766416 0.000000 15 S 4.158616 3.793900 4.013025 4.479128 0.000000 16 O 4.843951 3.678050 3.621190 4.923987 1.407778 17 O 4.609532 4.693830 4.569398 5.197938 1.406688 18 H 1.080004 3.720132 5.560588 1.799960 4.747871 19 H 4.021692 5.613336 5.935559 5.101117 5.295719 16 17 18 19 16 O 0.000000 17 O 2.623624 0.000000 18 H 5.621376 4.996895 0.000000 19 H 6.460406 4.561353 3.721575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2829231 0.6980923 0.6823315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9816470408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000447 0.000061 0.000500 Rot= 1.000000 -0.000050 0.000024 -0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131593871987E-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=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.44D-08 Max=4.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.61D-09 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077010 0.000018550 0.000074644 2 6 -0.000026579 0.000017770 0.000027251 3 6 -0.000062234 0.000015710 0.000068236 4 6 -0.000101155 0.000011026 0.000122278 5 6 -0.000173918 0.000001275 0.000189355 6 6 -0.000157998 -0.000008987 0.000167156 7 1 -0.000006995 -0.000000055 0.000009183 8 1 -0.000004483 0.000003066 0.000004150 9 1 0.000004992 0.000008013 -0.000000904 10 6 -0.000062996 0.000020296 0.000064677 11 6 -0.000077064 0.000012174 0.000095012 12 1 -0.000022406 -0.000005231 0.000019622 13 1 -0.000019709 -0.000002356 0.000015925 14 1 -0.000010107 -0.000000626 0.000010065 15 16 0.000514132 -0.000042369 -0.000512975 16 8 -0.000099114 0.000021834 -0.000064508 17 8 0.000382529 -0.000074867 -0.000298770 18 1 0.000002600 0.000001010 0.000006653 19 1 -0.000002484 0.000003767 0.000002950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514132 RMS 0.000130955 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022338627 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 12.91466 # 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 -0.179158 -1.661905 1.430888 2 6 0 -1.191975 -1.667134 0.543255 3 6 0 -1.844510 -0.426218 0.089374 4 6 0 -1.318900 0.855461 0.631492 5 6 0 -0.217779 0.770308 1.606603 6 6 0 0.317445 -0.407083 1.983077 7 1 0 -3.391602 0.387811 -1.146969 8 1 0 0.301189 -2.580511 1.764282 9 1 0 -1.570387 -2.596864 0.116382 10 6 0 -2.868976 -0.482406 -0.777946 11 6 0 -1.801702 2.053673 0.262088 12 1 0 0.143142 1.714659 2.015222 13 1 0 1.133880 -0.465095 2.702853 14 1 0 -1.430332 2.989574 0.651477 15 16 0 1.739348 0.386576 -1.200512 16 8 0 2.805470 0.664707 -0.324396 17 8 0 1.221645 -0.727380 -1.885835 18 1 0 -2.605541 2.182760 -0.447536 19 1 0 -3.254061 -1.407655 -1.181402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346743 0.000000 3 C 2.469814 1.473663 0.000000 4 C 2.876661 2.527327 1.487568 0.000000 5 C 2.438859 2.832118 2.525849 1.473282 0.000000 6 C 1.458117 2.437040 2.874113 2.469499 1.347015 7 H 4.600704 3.452248 2.141187 2.770869 4.219197 8 H 1.088908 2.134175 3.471357 3.964065 3.394434 9 H 2.130162 1.090786 2.188053 3.499590 3.922774 10 C 3.674954 2.441615 1.343478 2.485788 3.779446 11 C 4.219510 3.780903 2.486267 1.343603 2.442040 12 H 3.441877 3.922468 3.499001 2.188720 1.090428 13 H 2.185022 3.393872 3.962650 3.471388 2.134237 14 H 4.879465 4.664059 3.486421 2.137113 2.703274 15 S 3.847234 3.981345 3.894673 3.595688 3.443471 16 O 4.171589 4.708489 4.794125 4.237987 3.588864 17 O 3.719709 3.550941 3.659707 3.911098 4.063513 18 H 4.919071 4.219185 2.770236 2.140436 3.451943 19 H 4.042738 2.700735 2.136568 3.486134 4.662135 6 7 8 9 10 6 C 0.000000 7 H 4.917934 0.000000 8 H 2.184473 5.560848 0.000000 9 H 3.441453 3.717682 2.493720 0.000000 10 C 4.216895 1.080090 4.573283 2.637629 0.000000 11 C 3.675311 2.699689 5.306072 4.658565 2.941504 12 H 2.129133 4.924875 4.305397 5.013084 4.658513 13 H 1.089959 6.002381 2.459528 4.306662 5.304632 14 H 4.045388 3.721580 5.938211 5.613753 4.020894 15 S 3.575884 5.131230 4.434176 4.646447 4.708540 16 O 3.558572 6.257556 4.600592 5.475423 5.806971 17 O 3.986057 4.803293 4.195795 3.911430 4.245069 18 H 4.599893 2.080611 6.002497 4.922840 2.698459 19 H 4.875523 1.801055 4.763659 2.435820 1.080348 11 12 13 14 15 11 C 0.000000 12 H 2.640232 0.000000 13 H 4.573748 2.491130 0.000000 14 H 1.079559 2.441522 4.766347 0.000000 15 S 4.178212 3.827875 4.040817 4.500259 0.000000 16 O 4.847600 3.696513 3.637981 4.929437 1.407676 17 O 4.635565 4.727047 4.597016 5.223665 1.406621 18 H 1.079994 3.720155 5.560518 1.799970 4.761440 19 H 4.021667 5.613220 5.935477 5.101083 5.306012 16 17 18 19 16 O 0.000000 17 O 2.623833 0.000000 18 H 5.621271 5.018463 0.000000 19 H 6.461196 4.581587 3.721588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2785224 0.6934459 0.6775743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6139328780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000443 0.000073 0.000499 Rot= 1.000000 -0.000054 0.000023 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132239501121E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=8.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.51D-07 Max=8.30D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.80D-09 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065234 0.000021963 0.000063430 2 6 -0.000017568 0.000019887 0.000018889 3 6 -0.000055730 0.000016459 0.000062360 4 6 -0.000094282 0.000012033 0.000115030 5 6 -0.000163953 0.000002518 0.000177613 6 6 -0.000146915 -0.000007675 0.000153325 7 1 -0.000006577 -0.000000576 0.000009247 8 1 -0.000003383 0.000003812 0.000003084 9 1 0.000006068 0.000009231 -0.000001106 10 6 -0.000059464 0.000020630 0.000061515 11 6 -0.000073285 0.000013429 0.000090344 12 1 -0.000021930 -0.000006020 0.000018083 13 1 -0.000018887 -0.000002383 0.000014286 14 1 -0.000009870 -0.000000723 0.000009466 15 16 0.000462734 -0.000055428 -0.000460137 16 8 -0.000099236 0.000019264 -0.000067049 17 8 0.000366752 -0.000071531 -0.000277983 18 1 0.000002921 0.000001080 0.000006791 19 1 -0.000002159 0.000004031 0.000002814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462734 RMS 0.000120445 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 = 0.000000010 at pt 29 Maximum DWI gradient std dev = 0.023900959 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 13.21603 # 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 -0.183099 -1.660993 1.434738 2 6 0 -1.193195 -1.665792 0.544020 3 6 0 -1.848158 -0.425052 0.093220 4 6 0 -1.325169 0.856254 0.638752 5 6 0 -0.228231 0.770484 1.618499 6 6 0 0.308275 -0.406859 1.993194 7 1 0 -3.397571 0.389035 -1.140159 8 1 0 0.298827 -2.579490 1.766180 9 1 0 -1.567788 -2.594979 0.112644 10 6 0 -2.872809 -0.481055 -0.773892 11 6 0 -1.806444 2.054668 0.268028 12 1 0 0.129002 1.714372 2.031363 13 1 0 1.121956 -0.465379 2.715992 14 1 0 -1.436971 2.990302 0.659873 15 16 0 1.748857 0.384788 -1.212653 16 8 0 2.804063 0.666803 -0.324794 17 8 0 1.239148 -0.731588 -1.899914 18 1 0 -2.606922 2.184221 -0.445286 19 1 0 -3.256123 -1.406011 -1.179682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346735 0.000000 3 C 2.469746 1.473646 0.000000 4 C 2.876535 2.527272 1.487571 0.000000 5 C 2.438829 2.832155 2.525855 1.473273 0.000000 6 C 1.458141 2.437094 2.874097 2.469434 1.346986 7 H 4.600603 3.452253 2.141179 2.770861 4.219054 8 H 1.088918 2.134162 3.471303 3.963937 3.394397 9 H 2.130171 1.090777 2.188051 3.499523 3.922800 10 C 3.674893 2.441638 1.343477 2.485789 3.779375 11 C 4.219313 3.780750 2.486224 1.343600 2.442060 12 H 3.441869 3.922486 3.498956 2.188685 1.090411 13 H 2.185011 3.393873 3.962592 3.471319 2.134210 14 H 4.879259 4.663910 3.486376 2.137080 2.703259 15 S 3.863465 3.993301 3.911479 3.619340 3.474632 16 O 4.175850 4.708917 4.796878 4.244393 3.603047 17 O 3.742524 3.572372 3.687547 3.942307 4.097396 18 H 4.918850 4.218999 2.770202 2.140450 3.451961 19 H 4.042732 2.700797 2.136569 3.486134 4.662090 6 7 8 9 10 6 C 0.000000 7 H 4.917789 0.000000 8 H 2.184480 5.560784 0.000000 9 H 3.441505 3.717789 2.493728 0.000000 10 C 4.216819 1.080086 4.573256 2.637744 0.000000 11 C 3.675235 2.699817 5.305851 4.658360 2.941534 12 H 2.129135 4.924610 4.305394 5.013091 4.658350 13 H 1.089926 6.002171 2.459502 4.306663 5.304496 14 H 4.045285 3.721648 5.937971 5.613549 4.020900 15 S 3.602699 5.146941 4.445558 4.651404 4.722499 16 O 3.571383 6.261169 4.602912 5.472080 5.809143 17 O 4.016001 4.830340 4.211792 3.924475 4.270700 18 H 4.599810 2.081026 6.002242 4.922584 2.698588 19 H 4.875487 1.801045 4.763699 2.436025 1.080342 11 12 13 14 15 11 C 0.000000 12 H 2.640285 0.000000 13 H 4.573696 2.491182 0.000000 14 H 1.079567 2.441567 4.766284 0.000000 15 S 4.197747 3.862042 4.068174 4.521566 0.000000 16 O 4.851225 3.715485 3.654818 4.935037 1.407581 17 O 4.662491 4.761311 4.625060 5.250389 1.406566 18 H 1.079984 3.720192 5.560449 1.799981 4.774895 19 H 4.021658 5.613080 5.935372 5.101064 5.315814 16 17 18 19 16 O 0.000000 17 O 2.624016 0.000000 18 H 5.621017 5.040846 0.000000 19 H 6.461675 4.602286 3.721635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2743055 0.6888849 0.6728875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2522572417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000440 0.000086 0.000497 Rot= 1.000000 -0.000058 0.000022 -0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132837055312E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=8.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.48D-07 Max=8.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.97D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054394 0.000025009 0.000053118 2 6 -0.000010124 0.000021756 0.000011654 3 6 -0.000049860 0.000016920 0.000056838 4 6 -0.000087602 0.000012725 0.000107710 5 6 -0.000153462 0.000003425 0.000165384 6 6 -0.000135730 -0.000006558 0.000139164 7 1 -0.000006084 -0.000001149 0.000009266 8 1 -0.000002430 0.000004563 0.000002127 9 1 0.000006903 0.000010394 -0.000001148 10 6 -0.000056128 0.000020815 0.000058335 11 6 -0.000069756 0.000014485 0.000085798 12 1 -0.000021313 -0.000006828 0.000016438 13 1 -0.000017954 -0.000002423 0.000012619 14 1 -0.000009614 -0.000000840 0.000008858 15 16 0.000411741 -0.000068374 -0.000410077 16 8 -0.000097697 0.000017013 -0.000068672 17 8 0.000352287 -0.000066364 -0.000257022 18 1 0.000003103 0.000001150 0.000006913 19 1 -0.000001886 0.000004280 0.000002696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411741 RMS 0.000110346 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.025637103 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30137 NET REACTION COORDINATE UP TO THIS POINT = 13.51740 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186642 -1.659880 1.438164 2 6 0 -1.194010 -1.664238 0.544370 3 6 0 -1.851726 -0.423735 0.096990 4 6 0 -1.331507 0.857182 0.646079 5 6 0 -0.238798 0.770768 1.630473 6 6 0 0.299194 -0.406498 2.003178 7 1 0 -3.403869 0.390321 -1.132958 8 1 0 0.297084 -2.578227 1.767426 9 1 0 -1.564556 -2.592831 0.108265 10 6 0 -2.876718 -0.479594 -0.769724 11 6 0 -1.811331 2.055799 0.274146 12 1 0 0.114514 1.714150 2.047803 13 1 0 1.110065 -0.465549 2.729037 14 1 0 -1.443855 2.991155 0.668552 15 16 0 1.757962 0.382656 -1.224346 16 8 0 2.802450 0.668941 -0.325390 17 8 0 1.257224 -0.736114 -1.914215 18 1 0 -2.608402 2.185833 -0.442870 19 1 0 -3.258159 -1.404246 -1.177951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346728 0.000000 3 C 2.469677 1.473630 0.000000 4 C 2.876407 2.527213 1.487573 0.000000 5 C 2.438802 2.832190 2.525855 1.473266 0.000000 6 C 1.458165 2.437147 2.874075 2.469371 1.346960 7 H 4.600493 3.452263 2.141169 2.770850 4.218882 8 H 1.088929 2.134152 3.471250 3.963807 3.394362 9 H 2.130182 1.090769 2.188051 3.499448 3.922824 10 C 3.674827 2.441666 1.343474 2.485789 3.779283 11 C 4.219102 3.780579 2.486183 1.343595 2.442086 12 H 3.441865 3.922506 3.498903 2.188653 1.090396 13 H 2.185001 3.393875 3.962527 3.471254 2.134186 14 H 4.879039 4.663746 3.486333 2.137047 2.703253 15 S 3.878452 4.004031 3.927600 3.642592 3.505377 16 O 4.179498 4.708705 4.799344 4.250740 3.617314 17 O 3.765174 3.593689 3.715925 3.974321 4.132020 18 H 4.918610 4.218791 2.770172 2.140464 3.451983 19 H 4.042725 2.700870 2.136570 3.486133 4.662024 6 7 8 9 10 6 C 0.000000 7 H 4.917616 0.000000 8 H 2.184488 5.560716 0.000000 9 H 3.441556 3.717916 2.493739 0.000000 10 C 4.216723 1.080083 4.573228 2.637878 0.000000 11 C 3.675156 2.699988 5.305610 4.658129 2.941587 12 H 2.129142 4.924305 4.305397 5.013099 4.658159 13 H 1.089894 6.001926 2.459480 4.306666 5.304335 14 H 4.045182 3.721750 5.937711 5.613322 4.020924 15 S 3.628729 5.162645 4.455524 4.654943 4.736076 16 O 3.584005 6.264838 4.604438 5.467902 5.811155 17 O 4.046287 4.858499 4.227261 3.937038 4.297109 18 H 4.599723 2.081550 6.001960 4.922295 2.698764 19 H 4.875432 1.801034 4.763741 2.436263 1.080336 11 12 13 14 15 11 C 0.000000 12 H 2.640352 0.000000 13 H 4.573645 2.491242 0.000000 14 H 1.079576 2.441637 4.766226 0.000000 15 S 4.217195 3.896248 4.094930 4.543012 0.000000 16 O 4.854873 3.734903 3.671615 4.940820 1.407493 17 O 4.690387 4.796579 4.653456 5.278167 1.406522 18 H 1.079974 3.720243 5.560379 1.799992 4.788244 19 H 4.021667 5.612914 5.935241 5.101060 5.325095 16 17 18 19 16 O 0.000000 17 O 2.624171 0.000000 18 H 5.620683 5.064158 0.000000 19 H 6.461884 4.623545 3.721719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2702922 0.6844075 0.6682750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8968125067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000437 0.000099 0.000494 Rot= 1.000000 -0.000062 0.000020 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133388355780E-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=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.44D-07 Max=8.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044453 0.000027693 0.000043706 2 6 -0.000004106 0.000023399 0.000005393 3 6 -0.000044580 0.000017105 0.000051657 4 6 -0.000081171 0.000013114 0.000100412 5 6 -0.000142647 0.000004004 0.000152953 6 6 -0.000124606 -0.000005590 0.000124919 7 1 -0.000005523 -0.000001769 0.000009248 8 1 -0.000001619 0.000005316 0.000001267 9 1 0.000007516 0.000011484 -0.000001068 10 6 -0.000052967 0.000020863 0.000055151 11 6 -0.000066493 0.000015351 0.000081412 12 1 -0.000020575 -0.000007643 0.000014733 13 1 -0.000016927 -0.000002465 0.000010965 14 1 -0.000009348 -0.000000975 0.000008254 15 16 0.000361851 -0.000081349 -0.000363687 16 8 -0.000094734 0.000015024 -0.000069362 17 8 0.000338888 -0.000059299 -0.000235551 18 1 0.000003152 0.000001221 0.000007007 19 1 -0.000001657 0.000004517 0.000002593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363687 RMS 0.000100778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 7 Maximum DWI gradient std dev = 0.027663245 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30136 NET REACTION COORDINATE UP TO THIS POINT = 13.81876 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189778 -1.658559 1.441136 2 6 0 -1.194440 -1.662465 0.544310 3 6 0 -1.855229 -0.422263 0.100684 4 6 0 -1.337918 0.858247 0.653462 5 6 0 -0.249446 0.771159 1.642473 6 6 0 0.290245 -0.406001 2.012966 7 1 0 -3.410499 0.391668 -1.125372 8 1 0 0.295967 -2.576712 1.767996 9 1 0 -1.560738 -2.590409 0.103282 10 6 0 -2.880718 -0.478020 -0.765444 11 6 0 -1.816389 2.057067 0.280464 12 1 0 0.099734 1.713989 2.064468 13 1 0 1.098278 -0.465606 2.741892 14 1 0 -1.451006 2.992132 0.677524 15 16 0 1.766620 0.380164 -1.235541 16 8 0 2.800656 0.671130 -0.326190 17 8 0 1.275925 -0.740959 -1.928732 18 1 0 -2.610038 2.187599 -0.440234 19 1 0 -3.260189 -1.402354 -1.176204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346721 0.000000 3 C 2.469609 1.473617 0.000000 4 C 2.876277 2.527150 1.487575 0.000000 5 C 2.438776 2.832225 2.525848 1.473261 0.000000 6 C 1.458188 2.437199 2.874046 2.469309 1.346936 7 H 4.600374 3.452277 2.141159 2.770837 4.218677 8 H 1.088940 2.134143 3.471199 3.963674 3.394329 9 H 2.130195 1.090761 2.188055 3.499367 3.922847 10 C 3.674756 2.441700 1.343471 2.485786 3.779167 11 C 4.218875 3.780391 2.486143 1.343589 2.442118 12 H 3.441866 3.922526 3.498843 2.188625 1.090383 13 H 2.184992 3.393876 3.962456 3.471192 2.134167 14 H 4.878803 4.663565 3.486292 2.137015 2.703256 15 S 3.892106 4.013487 3.942991 3.665385 3.535585 16 O 4.182534 4.707890 4.801562 4.257055 3.631633 17 O 3.787650 3.614943 3.744893 4.007164 4.167345 18 H 4.918348 4.218559 2.770147 2.140476 3.452009 19 H 4.042714 2.700953 2.136570 3.486132 4.661938 6 7 8 9 10 6 C 0.000000 7 H 4.917413 0.000000 8 H 2.184498 5.560643 0.000000 9 H 3.441608 3.718062 2.493755 0.000000 10 C 4.216604 1.080080 4.573200 2.638033 0.000000 11 C 3.675075 2.700207 5.305347 4.657873 2.941664 12 H 2.129156 4.923957 4.305406 5.013108 4.657939 13 H 1.089864 6.001643 2.459461 4.306671 5.304146 14 H 4.045079 3.721889 5.937429 5.613069 4.020968 15 S 3.653839 5.178304 4.463986 4.657045 4.749234 16 O 3.596391 6.268591 4.605167 5.462951 5.813046 17 O 4.076855 4.887822 4.242181 3.949203 4.324357 18 H 4.599630 2.082191 6.001651 4.921971 2.698991 19 H 4.875357 1.801025 4.763788 2.436533 1.080331 11 12 13 14 15 11 C 0.000000 12 H 2.640436 0.000000 13 H 4.573597 2.491310 0.000000 14 H 1.079586 2.441733 4.766173 0.000000 15 S 4.236535 3.930351 4.120920 4.564571 0.000000 16 O 4.858596 3.754701 3.688277 4.946829 1.407412 17 O 4.719312 4.832789 4.682105 5.307042 1.406490 18 H 1.079965 3.720310 5.560309 1.800003 4.801508 19 H 4.021695 5.612720 5.935083 5.101074 5.333826 16 17 18 19 16 O 0.000000 17 O 2.624298 0.000000 18 H 5.620347 5.088496 0.000000 19 H 6.461865 4.645436 3.721842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2665032 0.6800129 0.6637409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5479170520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000435 0.000112 0.000490 Rot= 1.000000 -0.000066 0.000019 -0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133895549754E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=3.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.39D-07 Max=8.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.38D-08 Max=4.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035393 0.000030015 0.000035181 2 6 0.000000625 0.000024830 -0.000000019 3 6 -0.000039849 0.000017033 0.000046805 4 6 -0.000075060 0.000013217 0.000093226 5 6 -0.000131684 0.000004254 0.000140580 6 6 -0.000113711 -0.000004713 0.000110828 7 1 -0.000004901 -0.000002428 0.000009200 8 1 -0.000000944 0.000006070 0.000000500 9 1 0.000007926 0.000012488 -0.000000901 10 6 -0.000049957 0.000020786 0.000051978 11 6 -0.000063499 0.000016030 0.000077219 12 1 -0.000019740 -0.000008453 0.000013012 13 1 -0.000015823 -0.000002506 0.000009363 14 1 -0.000009081 -0.000001128 0.000007665 15 16 0.000313843 -0.000094423 -0.000321676 16 8 -0.000090649 0.000013244 -0.000069166 17 8 0.000326290 -0.000050349 -0.000213354 18 1 0.000003074 0.000001295 0.000007057 19 1 -0.000001468 0.000004740 0.000002500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326290 RMS 0.000091860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.030175097 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30136 NET REACTION COORDINATE UP TO THIS POINT = 14.12012 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192496 -1.657023 1.443628 2 6 0 -1.194504 -1.660465 0.543844 3 6 0 -1.858679 -0.420632 0.104301 4 6 0 -1.344404 0.859451 0.660892 5 6 0 -0.260141 0.771657 1.654448 6 6 0 0.281471 -0.405364 2.022495 7 1 0 -3.417464 0.393074 -1.117412 8 1 0 0.295486 -2.574936 1.767859 9 1 0 -1.556381 -2.587702 0.097729 10 6 0 -2.884819 -0.476331 -0.761053 11 6 0 -1.821650 2.058474 0.287002 12 1 0 0.084718 1.713885 2.081285 13 1 0 1.086669 -0.465548 2.754461 14 1 0 -1.458446 2.993231 0.686805 15 16 0 1.774801 0.377302 -1.246199 16 8 0 2.798704 0.673376 -0.327197 17 8 0 1.295283 -0.746123 -1.943434 18 1 0 -2.611892 2.189521 -0.437324 19 1 0 -3.262231 -1.400332 -1.174436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346716 0.000000 3 C 2.469539 1.473605 0.000000 4 C 2.876145 2.527082 1.487577 0.000000 5 C 2.438750 2.832259 2.525833 1.473258 0.000000 6 C 1.458211 2.437250 2.874012 2.469249 1.346915 7 H 4.600244 3.452296 2.141148 2.770821 4.218439 8 H 1.088952 2.134137 3.471149 3.963537 3.394298 9 H 2.130209 1.090754 2.188063 3.499279 3.922869 10 C 3.674677 2.441740 1.343466 2.485783 3.779027 11 C 4.218630 3.780183 2.486105 1.343582 2.442154 12 H 3.441870 3.922546 3.498774 2.188599 1.090372 13 H 2.184985 3.393877 3.962378 3.471134 2.134151 14 H 4.878552 4.663367 3.486253 2.136983 2.703268 15 S 3.904344 4.021632 3.957616 3.687669 3.565144 16 O 4.184956 4.706510 4.803567 4.263366 3.645971 17 O 3.809910 3.636154 3.774471 4.040833 4.203302 18 H 4.918065 4.218302 2.770125 2.140488 3.452040 19 H 4.042700 2.701046 2.136571 3.486131 4.661830 6 7 8 9 10 6 C 0.000000 7 H 4.917179 0.000000 8 H 2.184508 5.560565 0.000000 9 H 3.441660 3.718229 2.493775 0.000000 10 C 4.216464 1.080078 4.573169 2.638208 0.000000 11 C 3.674990 2.700474 5.305062 4.657590 2.941765 12 H 2.129174 4.923565 4.305420 5.013118 4.657690 13 H 1.089835 6.001321 2.459445 4.306678 5.303929 14 H 4.044976 3.722066 5.937123 5.612791 4.021031 15 S 3.677902 5.193886 4.470864 4.657700 4.761944 16 O 3.608490 6.272460 4.605094 5.457285 5.814850 17 O 4.107618 4.918340 4.256506 3.961029 4.352478 18 H 4.599532 2.082952 6.001311 4.921610 2.699269 19 H 4.875259 1.801016 4.763837 2.436837 1.080326 11 12 13 14 15 11 C 0.000000 12 H 2.640537 0.000000 13 H 4.573550 2.491385 0.000000 14 H 1.079598 2.441855 4.766127 0.000000 15 S 4.255761 3.964213 4.145986 4.586227 0.000000 16 O 4.862448 3.774807 3.704704 4.953105 1.407338 17 O 4.749302 4.869853 4.710887 5.337035 1.406469 18 H 1.079956 3.720394 5.560237 1.800015 4.814717 19 H 4.021743 5.612498 5.934895 5.101104 5.341987 16 17 18 19 16 O 0.000000 17 O 2.624399 0.000000 18 H 5.620087 5.113941 0.000000 19 H 6.461657 4.668006 3.722005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2629598 0.6757013 0.6592896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2060053650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-alt-endo-IRC-pm6.chk" B after Tr= -0.000432 0.000125 0.000485 Rot= 1.000000 -0.000070 0.000016 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134361053778E-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=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.34D-07 Max=8.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.91D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.42D-08 Max=5.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027193 0.000031979 0.000027544 2 6 0.000004200 0.000026067 -0.000004693 3 6 -0.000035629 0.000016721 0.000042279 4 6 -0.000069320 0.000013055 0.000086229 5 6 -0.000120738 0.000004178 0.000128491 6 6 -0.000103191 -0.000003885 0.000097099 7 1 -0.000004229 -0.000003123 0.000009129 8 1 -0.000000401 0.000006823 -0.000000184 9 1 0.000008154 0.000013394 -0.000000676 10 6 -0.000047085 0.000020594 0.000048833 11 6 -0.000060780 0.000016526 0.000073256 12 1 -0.000018827 -0.000009245 0.000011316 13 1 -0.000014659 -0.000002535 0.000007848 14 1 -0.000008812 -0.000001301 0.000007097 15 16 0.000268530 -0.000107548 -0.000284496 16 8 -0.000085785 0.000011629 -0.000068186 17 8 0.000314197 -0.000039650 -0.000190352 18 1 0.000002875 0.000001371 0.000007055 19 1 -0.000001306 0.000004950 0.000002410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314197 RMS 0.000083698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.033445866 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30136 NET REACTION COORDINATE UP TO THIS POINT = 14.42147 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001478 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.007807 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02124 -14.42147 2 -0.02120 -14.12012 3 -0.02115 -13.81876 4 -0.02109 -13.51740 5 -0.02103 -13.21603 6 -0.02097 -12.91466 7 -0.02090 -12.61329 8 -0.02082 -12.31191 9 -0.02074 -12.01054 10 -0.02066 -11.70916 11 -0.02057 -11.40779 12 -0.02047 -11.10642 13 -0.02037 -10.80505 14 -0.02026 -10.50368 15 -0.02014 -10.20232 16 -0.02002 -9.90095 17 -0.01989 -9.59958 18 -0.01974 -9.29821 19 -0.01959 -8.99684 20 -0.01942 -8.69546 21 -0.01924 -8.39408 22 -0.01905 -8.09270 23 -0.01883 -7.79132 24 -0.01860 -7.48993 25 -0.01835 -7.18855 26 -0.01807 -6.88718 27 -0.01777 -6.58581 28 -0.01743 -6.28444 29 -0.01707 -5.98308 30 -0.01668 -5.68172 31 -0.01625 -5.38037 32 -0.01578 -5.07901 33 -0.01526 -4.77765 34 -0.01470 -4.47629 35 -0.01408 -4.17492 36 -0.01340 -3.87354 37 -0.01267 -3.57216 38 -0.01186 -3.27077 39 -0.01099 -2.96939 40 -0.01004 -2.66800 41 -0.00903 -2.36661 42 -0.00794 -2.06524 43 -0.00679 -1.76387 44 -0.00560 -1.46252 45 -0.00440 -1.16122 46 -0.00322 -0.86009 47 -0.00212 -0.55992 48 -0.00105 -0.27210 49 0.00000 0.00000 50 -0.00071 0.21736 51 -0.00124 0.48942 52 -0.00179 0.77246 53 -0.00324 1.07351 54 -0.00575 1.37484 55 -0.00930 1.67620 56 -0.01362 1.97756 57 -0.01837 2.27889 58 -0.02311 2.58017 59 -0.02747 2.88127 60 -0.03115 3.18197 61 -0.03406 3.48220 62 -0.03626 3.78237 63 -0.03788 4.08231 64 -0.03904 4.38181 65 -0.03987 4.68169 66 -0.04047 4.98188 67 -0.04091 5.28180 68 -0.04122 5.58160 69 -0.04145 5.88179 70 -0.04163 6.18246 71 -0.04175 6.48343 72 -0.04184 6.78442 73 -0.04188 7.08335 -------------------------------------------------------------------------- Total number of points: 72 Total number of gradient calculations: 80 Total number of Hessian calculations: 73 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192496 -1.657023 1.443628 2 6 0 -1.194504 -1.660465 0.543844 3 6 0 -1.858679 -0.420632 0.104301 4 6 0 -1.344404 0.859451 0.660892 5 6 0 -0.260141 0.771657 1.654448 6 6 0 0.281471 -0.405364 2.022495 7 1 0 -3.417464 0.393074 -1.117412 8 1 0 0.295486 -2.574936 1.767859 9 1 0 -1.556381 -2.587702 0.097729 10 6 0 -2.884819 -0.476331 -0.761053 11 6 0 -1.821650 2.058474 0.287002 12 1 0 0.084718 1.713885 2.081285 13 1 0 1.086669 -0.465548 2.754461 14 1 0 -1.458446 2.993231 0.686805 15 16 0 1.774801 0.377302 -1.246199 16 8 0 2.798704 0.673376 -0.327197 17 8 0 1.295283 -0.746123 -1.943434 18 1 0 -2.611892 2.189521 -0.437324 19 1 0 -3.262231 -1.400332 -1.174436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346716 0.000000 3 C 2.469539 1.473605 0.000000 4 C 2.876145 2.527082 1.487577 0.000000 5 C 2.438750 2.832259 2.525833 1.473258 0.000000 6 C 1.458211 2.437250 2.874012 2.469249 1.346915 7 H 4.600244 3.452296 2.141148 2.770821 4.218439 8 H 1.088952 2.134137 3.471149 3.963537 3.394298 9 H 2.130209 1.090754 2.188063 3.499279 3.922869 10 C 3.674677 2.441740 1.343466 2.485783 3.779027 11 C 4.218630 3.780183 2.486105 1.343582 2.442154 12 H 3.441870 3.922546 3.498774 2.188599 1.090372 13 H 2.184985 3.393877 3.962378 3.471134 2.134151 14 H 4.878552 4.663367 3.486253 2.136983 2.703268 15 S 3.904344 4.021632 3.957616 3.687669 3.565144 16 O 4.184956 4.706510 4.803567 4.263366 3.645971 17 O 3.809910 3.636154 3.774471 4.040833 4.203302 18 H 4.918065 4.218302 2.770125 2.140488 3.452040 19 H 4.042700 2.701046 2.136571 3.486131 4.661830 6 7 8 9 10 6 C 0.000000 7 H 4.917179 0.000000 8 H 2.184508 5.560565 0.000000 9 H 3.441660 3.718229 2.493775 0.000000 10 C 4.216464 1.080078 4.573169 2.638208 0.000000 11 C 3.674990 2.700474 5.305062 4.657590 2.941765 12 H 2.129174 4.923565 4.305420 5.013118 4.657690 13 H 1.089835 6.001321 2.459445 4.306678 5.303929 14 H 4.044976 3.722066 5.937123 5.612791 4.021031 15 S 3.677902 5.193886 4.470864 4.657700 4.761944 16 O 3.608490 6.272460 4.605094 5.457285 5.814850 17 O 4.107618 4.918340 4.256506 3.961029 4.352478 18 H 4.599532 2.082952 6.001311 4.921610 2.699269 19 H 4.875259 1.801016 4.763837 2.436837 1.080326 11 12 13 14 15 11 C 0.000000 12 H 2.640537 0.000000 13 H 4.573550 2.491385 0.000000 14 H 1.079598 2.441855 4.766127 0.000000 15 S 4.255761 3.964213 4.145986 4.586227 0.000000 16 O 4.862448 3.774807 3.704704 4.953105 1.407338 17 O 4.749302 4.869853 4.710887 5.337035 1.406469 18 H 1.079956 3.720394 5.560237 1.800015 4.814717 19 H 4.021743 5.612498 5.934895 5.101104 5.341987 16 17 18 19 16 O 0.000000 17 O 2.624399 0.000000 18 H 5.620087 5.113941 0.000000 19 H 6.461657 4.668006 3.722005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2629598 0.6757013 0.6592896 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18879 -1.11967 -1.09051 -1.01346 -0.99075 Alpha occ. eigenvalues -- -0.90320 -0.83661 -0.76763 -0.73711 -0.72027 Alpha occ. eigenvalues -- -0.62864 -0.60612 -0.59250 -0.56128 -0.54560 Alpha occ. eigenvalues -- -0.54184 -0.52772 -0.52471 -0.50763 -0.49314 Alpha occ. eigenvalues -- -0.48730 -0.44880 -0.44155 -0.44079 -0.42705 Alpha occ. eigenvalues -- -0.40070 -0.39917 -0.35305 -0.32002 Alpha virt. eigenvalues -- -0.02937 -0.01478 0.01541 0.03739 0.03804 Alpha virt. eigenvalues -- 0.09354 0.11130 0.13931 0.14222 0.15311 Alpha virt. eigenvalues -- 0.16723 0.18845 0.19629 0.19861 0.21129 Alpha virt. eigenvalues -- 0.21417 0.21684 0.21927 0.22220 0.22445 Alpha virt. eigenvalues -- 0.22649 0.22768 0.23795 0.30416 0.31213 Alpha virt. eigenvalues -- 0.31549 0.32686 0.35320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157750 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149699 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.954155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.938890 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.195809 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.121848 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843015 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848615 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846383 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.349222 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.375214 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844181 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849237 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842393 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855414 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576966 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.568548 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840856 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841805 Mulliken charges: 1 1 C -0.157750 2 C -0.149699 3 C 0.045845 4 C 0.061110 5 C -0.195809 6 C -0.121848 7 H 0.156985 8 H 0.151385 9 H 0.153617 10 C -0.349222 11 C -0.375214 12 H 0.155819 13 H 0.150763 14 H 0.157607 15 S 1.144586 16 O -0.576966 17 O -0.568548 18 H 0.159144 19 H 0.158195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006365 2 C 0.003918 3 C 0.045845 4 C 0.061110 5 C -0.039990 6 C 0.028916 10 C -0.034043 11 C -0.058463 15 S 1.144586 16 O -0.576966 17 O -0.568548 APT charges: 1 1 C -0.157750 2 C -0.149699 3 C 0.045845 4 C 0.061110 5 C -0.195809 6 C -0.121848 7 H 0.156985 8 H 0.151385 9 H 0.153617 10 C -0.349222 11 C -0.375214 12 H 0.155819 13 H 0.150763 14 H 0.157607 15 S 1.144586 16 O -0.576966 17 O -0.568548 18 H 0.159144 19 H 0.158195 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006365 2 C 0.003918 3 C 0.045845 4 C 0.061110 5 C -0.039990 6 C 0.028916 10 C -0.034043 11 C -0.058463 15 S 1.144586 16 O -0.576966 17 O -0.568548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0624 Y= 0.8439 Z= -0.3357 Tot= 1.3977 N-N= 3.272060053650D+02 E-N=-5.830409331065D+02 KE=-3.416673047702D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.023 4.057 92.902 49.906 11.335 61.136 This type of calculation cannot be archived. WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 11 minutes 32.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 18:04:16 2018.