Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14436. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altri ght_ts_pm6_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.21701 -1.28274 1.58565 C -0.27026 0.09748 1.45665 C 0.90409 -1.39155 -0.53589 C 0.39476 -2.05569 0.57747 H -0.74718 -1.7837 2.39619 H 0.33113 -3.13802 0.60069 H 1.19642 -1.94104 -1.43279 H -0.82113 0.69917 2.18024 S -1.61991 0.12263 -0.43764 O -0.7945 -0.81538 -1.21496 O -1.88367 1.51077 -0.63221 C 1.4198 -0.00376 -0.38989 C 2.40548 0.44641 -1.17814 H 2.82505 1.44009 -1.09852 H 2.86154 -0.14458 -1.95948 C 0.77585 0.80067 0.68217 C 1.11611 2.06854 0.95787 H 0.64611 2.65296 1.73507 H 1.879 2.61375 0.42282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217008 -1.282737 1.585646 2 6 0 -0.270263 0.097476 1.456651 3 6 0 0.904093 -1.391546 -0.535887 4 6 0 0.394755 -2.055694 0.577471 5 1 0 -0.747175 -1.783700 2.396190 6 1 0 0.331129 -3.138017 0.600687 7 1 0 1.196417 -1.941042 -1.432792 8 1 0 -0.821131 0.699170 2.180236 9 16 0 -1.619906 0.122631 -0.437637 10 8 0 -0.794496 -0.815382 -1.214958 11 8 0 -1.883670 1.510773 -0.632208 12 6 0 1.419801 -0.003761 -0.389892 13 6 0 2.405478 0.446412 -1.178144 14 1 0 2.825045 1.440091 -1.098521 15 1 0 2.861537 -0.144576 -1.959482 16 6 0 0.775848 0.800667 0.682166 17 6 0 1.116110 2.068539 0.957874 18 1 0 0.646109 2.652957 1.735068 19 1 0 1.879002 2.613752 0.422823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.402001 2.750728 0.000000 4 C 1.410012 2.418956 1.392869 0.000000 5 H 1.090423 2.156154 3.387853 2.164653 0.000000 6 H 2.170867 3.400406 2.161076 1.084440 2.494142 7 H 3.397367 3.828262 1.091713 2.167248 4.296907 8 H 2.155564 1.090443 3.837293 3.411233 2.493341 9 S 2.834935 2.326047 2.944988 3.135985 3.525100 10 O 2.897464 2.871520 1.917891 2.483041 3.739020 11 O 3.937047 2.993964 4.025463 4.401617 4.616965 12 C 2.866649 2.505252 1.487688 2.489365 3.953001 13 C 4.184008 3.771404 2.458605 3.658651 5.261985 14 H 4.885963 4.232310 3.467677 4.575562 5.946982 15 H 4.831230 4.640768 2.722709 4.021631 5.889092 16 C 2.478429 1.479410 2.511155 2.883573 3.454914 17 C 3.660922 2.460873 3.774713 4.204088 4.514458 18 H 4.031995 2.729054 4.645621 4.855369 4.697047 19 H 4.574718 3.466956 4.232255 4.902105 5.488950 6 7 8 9 10 6 H 0.000000 7 H 2.513267 0.000000 8 H 4.306586 4.908685 0.000000 9 S 3.939096 3.630531 2.797087 0.000000 10 O 3.155667 2.297454 3.717784 1.471529 0.000000 11 O 5.294961 4.694986 3.114086 1.426313 2.633799 12 C 3.462660 2.211470 3.481587 3.042708 2.498514 13 C 4.507249 2.688236 4.664076 4.105716 3.439958 14 H 5.483247 3.767788 4.959215 4.682954 4.266356 15 H 4.681679 2.505457 5.604571 4.740332 3.790894 16 C 3.964549 3.488107 2.191998 2.730079 2.945619 17 C 5.277500 4.668883 2.668753 3.635903 4.085170 18 H 5.909434 5.607406 2.483596 4.032124 4.775706 19 H 5.959060 4.965418 3.747645 4.380460 4.646383 11 12 13 14 15 11 O 0.000000 12 C 3.642177 0.000000 13 C 4.452831 1.339984 0.000000 14 H 4.732276 2.135784 1.081561 0.000000 15 H 5.197964 2.135894 1.080623 1.803817 0.000000 16 C 3.050388 1.486973 2.498388 2.789071 3.495982 17 C 3.440660 2.490608 2.975960 2.746665 4.056521 18 H 3.648063 3.488869 4.055986 3.774657 5.136537 19 H 4.060462 2.778983 2.745475 2.141720 3.774801 16 17 18 19 16 C 0.000000 17 C 1.341377 0.000000 18 H 2.134576 1.080035 0.000000 19 H 2.138103 1.079602 1.800986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2955060 1.1016515 0.9364413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5553237933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540105081E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005669 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877255 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339783 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863392 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833275 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856825 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832234 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.830051 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.610838 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.612421 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021835 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.319883 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838873 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843403 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.930440 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.358001 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838984 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841049 Mulliken charges: 1 1 C -0.005669 2 C -0.345790 3 C 0.122745 4 C -0.339783 5 H 0.136608 6 H 0.166725 7 H 0.143175 8 H 0.167766 9 S 1.169949 10 O -0.610838 11 O -0.612421 12 C -0.021835 13 C -0.319883 14 H 0.161127 15 H 0.156597 16 C 0.069560 17 C -0.358001 18 H 0.161016 19 H 0.158951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130939 2 C -0.178024 3 C 0.265920 4 C -0.173058 9 S 1.169949 10 O -0.610838 11 O -0.612421 12 C -0.021835 13 C -0.002159 16 C 0.069560 17 C -0.038034 APT charges: 1 1 C -0.005669 2 C -0.345790 3 C 0.122745 4 C -0.339783 5 H 0.136608 6 H 0.166725 7 H 0.143175 8 H 0.167766 9 S 1.169949 10 O -0.610838 11 O -0.612421 12 C -0.021835 13 C -0.319883 14 H 0.161127 15 H 0.156597 16 C 0.069560 17 C -0.358001 18 H 0.161016 19 H 0.158951 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130939 2 C -0.178024 3 C 0.265920 4 C -0.173058 9 S 1.169949 10 O -0.610838 11 O -0.612421 12 C -0.021835 13 C -0.002159 16 C 0.069560 17 C -0.038034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= -1.0777 Z= 1.4844 Tot= 1.9350 N-N= 3.495553237933D+02 E-N=-6.274445149970D+02 KE=-3.453928086899D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.760 -17.924 123.294 -17.784 5.507 75.213 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000119 0.000000946 0.000001527 2 6 -0.000000614 -0.000000368 0.000001005 3 6 0.000000316 -0.000000271 0.000002109 4 6 0.000001193 -0.000000448 -0.000001819 5 1 0.000000043 0.000000002 -0.000000111 6 1 0.000000158 0.000000205 -0.000000005 7 1 -0.000000574 0.000000107 -0.000000059 8 1 0.000000457 -0.000000117 0.000000544 9 16 -0.000000262 -0.000000744 -0.000002556 10 8 -0.000001095 0.000000778 -0.000000499 11 8 -0.000000136 0.000000199 -0.000000035 12 6 -0.000000225 -0.000000309 -0.000000682 13 6 -0.000000158 -0.000000241 -0.000000056 14 1 -0.000000006 -0.000000001 0.000000030 15 1 -0.000000044 0.000000052 0.000000024 16 6 0.000000363 -0.000000837 0.000000303 17 6 0.000000649 0.000001017 -0.000000024 18 1 -0.000000109 0.000000127 0.000000165 19 1 -0.000000076 -0.000000098 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002556 RMS 0.000000697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168016 -1.283959 1.599736 2 6 0 -0.235194 0.102593 1.458067 3 6 0 0.928117 -1.379249 -0.532185 4 6 0 0.438874 -2.052239 0.597636 5 1 0 -0.687725 -1.778021 2.421371 6 1 0 0.393852 -3.135204 0.621205 7 1 0 1.228140 -1.934445 -1.423775 8 1 0 -0.778900 0.700707 2.189958 9 16 0 -1.568329 0.124086 -0.414307 10 8 0 -0.727374 -0.819916 -1.190990 11 8 0 -1.833433 1.512711 -0.615917 12 6 0 1.466615 0.000573 -0.374387 13 6 0 2.454311 0.447754 -1.161056 14 1 0 2.878925 1.439254 -1.077122 15 1 0 2.907718 -0.142445 -1.944553 16 6 0 0.823213 0.804012 0.698616 17 6 0 1.164643 2.071112 0.975468 18 1 0 0.693268 2.655731 1.751580 19 1 0 1.929577 2.615502 0.442834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395389 0.000000 3 C 2.399098 2.740483 0.000000 4 C 1.400990 2.416197 1.403129 0.000000 5 H 1.090540 2.160890 3.390199 2.161117 0.000000 6 H 2.168023 3.402846 2.167747 1.084156 2.500470 7 H 3.393228 3.820456 1.092332 2.173227 4.298854 8 H 2.158805 1.090423 3.827556 3.405462 2.491175 9 S 2.828398 2.298586 2.916531 3.128783 3.526265 10 O 2.883811 2.847940 1.867492 2.465347 3.737470 11 O 3.937524 2.973922 3.999575 4.398290 4.622410 12 C 2.866915 2.502888 1.489559 2.493014 3.952320 13 C 4.182990 3.769931 2.462252 3.661277 5.259301 14 H 4.885213 4.232208 3.470816 4.577028 5.942331 15 H 4.829614 4.638508 2.728238 4.025571 5.887580 16 C 2.480761 1.479520 2.508485 2.883762 3.452204 17 C 3.663631 2.463232 3.772791 4.203751 4.509737 18 H 4.035595 2.732527 4.642391 4.853997 4.691899 19 H 4.576474 3.468666 4.232211 4.902445 5.483422 6 7 8 9 10 6 H 0.000000 7 H 2.513921 0.000000 8 H 4.307034 4.902173 0.000000 9 S 3.942766 3.616188 2.781706 0.000000 10 O 3.146705 2.262829 3.707527 1.483773 0.000000 11 O 5.300413 4.680678 3.105531 1.428008 2.644848 12 C 3.460508 2.214132 3.479711 3.037719 2.480650 13 C 4.501059 2.692098 4.663361 4.104148 3.425055 14 H 5.475908 3.771883 4.959733 4.684769 4.257018 15 H 4.675386 2.510668 5.603234 4.737899 3.773687 16 C 3.963302 3.488216 2.191242 2.724036 2.934633 17 C 5.274974 4.669570 2.670273 3.632014 4.078150 18 H 5.907819 5.607021 2.486277 4.026800 4.770436 19 H 5.954904 4.967722 3.748964 4.379177 4.640136 11 12 13 14 15 11 O 0.000000 12 C 3.638023 0.000000 13 C 4.451524 1.339539 0.000000 14 H 4.735444 2.135008 1.081856 0.000000 15 H 5.194548 2.136037 1.080639 1.804172 0.000000 16 C 3.047626 1.486880 2.499155 2.789754 3.496752 17 C 3.439881 2.490066 2.977124 2.747933 4.057668 18 H 3.646335 3.488218 4.057078 3.776039 5.137604 19 H 4.061693 2.778495 2.747169 2.143616 3.776592 16 17 18 19 16 C 0.000000 17 C 1.341180 0.000000 18 H 2.134124 1.079965 0.000000 19 H 2.137981 1.079436 1.800804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2978691 1.1073710 0.9394621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8882611280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.090632 0.004561 0.031539 Rot= 1.000000 0.000007 -0.000038 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907961240841E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257991 -0.001359767 -0.000536232 2 6 -0.002868048 0.001038708 -0.003503596 3 6 -0.005356193 0.002572416 -0.003260716 4 6 -0.001043908 0.000015205 0.001264582 5 1 0.000279210 0.000108162 0.000123167 6 1 0.000317288 0.000081320 0.000071930 7 1 -0.000171336 0.000032274 -0.000100255 8 1 -0.000058895 -0.000025739 -0.000091996 9 16 0.001628427 -0.000042531 0.004304172 10 8 0.006062606 -0.002659977 0.001573052 11 8 0.000640798 -0.000026754 -0.000080072 12 6 -0.000019810 0.000348909 -0.000213070 13 6 0.000150430 -0.000216263 0.000117098 14 1 0.000086018 -0.000064796 0.000067537 15 1 -0.000028330 -0.000001884 -0.000019761 16 6 -0.000020373 0.000189989 0.000054357 17 6 0.000117100 0.000011363 0.000181643 18 1 -0.000011340 0.000006523 0.000000134 19 1 0.000038363 -0.000007160 0.000048024 ------------------------------------------------------------------- Cartesian Forces: Max 0.006062606 RMS 0.001572468 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 = 0.000006223 at pt 44 Maximum DWI gradient std dev = 0.035638242 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166937 -1.288543 1.597373 2 6 0 -0.247658 0.105813 1.442795 3 6 0 0.904333 -1.368774 -0.545416 4 6 0 0.434791 -2.051567 0.602081 5 1 0 -0.675197 -1.774299 2.430853 6 1 0 0.410188 -3.134774 0.625309 7 1 0 1.216771 -1.931591 -1.429040 8 1 0 -0.782298 0.699601 2.184865 9 16 0 -1.565472 0.123645 -0.407469 10 8 0 -0.707867 -0.828130 -1.185521 11 8 0 -1.831403 1.512889 -0.616206 12 6 0 1.466392 0.002232 -0.375010 13 6 0 2.455161 0.446961 -1.160742 14 1 0 2.883667 1.436786 -1.073508 15 1 0 2.906341 -0.142495 -1.946100 16 6 0 0.823352 0.804719 0.698883 17 6 0 1.165239 2.071342 0.976183 18 1 0 0.692602 2.656140 1.751310 19 1 0 1.931478 2.615257 0.445266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405218 0.000000 3 C 2.396998 2.730288 0.000000 4 C 1.391002 2.413881 1.415424 0.000000 5 H 1.090402 2.166533 3.393751 2.157164 0.000000 6 H 2.164844 3.406237 2.175668 1.083736 2.507777 7 H 3.389297 3.813529 1.093239 2.179757 4.301518 8 H 2.162530 1.090456 3.818028 3.399329 2.488405 9 S 2.823043 2.271657 2.888993 3.122786 3.528576 10 O 2.872122 2.827027 1.816925 2.449078 3.738243 11 O 3.939340 2.954250 3.974071 4.396044 4.628928 12 C 2.867779 2.500622 1.491512 2.497398 3.951623 13 C 4.182651 3.768291 2.465885 3.664981 5.256680 14 H 4.885408 4.231840 3.473876 4.579651 5.937771 15 H 4.828526 4.636160 2.733809 4.030676 5.886248 16 C 2.483888 1.479505 2.505775 2.884219 3.449159 17 C 3.667342 2.465220 3.770641 4.203794 4.504689 18 H 4.040177 2.735588 4.638935 4.852803 4.686304 19 H 4.579340 3.470016 4.231901 4.903459 5.477729 6 7 8 9 10 6 H 0.000000 7 H 2.513678 0.000000 8 H 4.307746 4.896914 0.000000 9 S 3.948058 3.606727 2.768625 0.000000 10 O 3.138432 2.231851 3.701217 1.498909 0.000000 11 O 5.307246 4.670814 3.099687 1.429786 2.658349 12 C 3.457891 2.216520 3.477915 3.034467 2.464514 13 C 4.494521 2.695015 4.662409 4.103345 3.410457 14 H 5.468386 3.775038 4.959813 4.686447 4.247530 15 H 4.668690 2.514530 5.601791 4.736594 3.756471 16 C 3.961783 3.488585 2.190275 2.719256 2.926056 17 C 5.272273 4.670249 2.671233 3.628332 4.072889 18 H 5.906126 5.606840 2.488242 4.021537 4.767224 19 H 5.950597 4.969673 3.749737 4.377664 4.634924 11 12 13 14 15 11 O 0.000000 12 C 3.635341 0.000000 13 C 4.450545 1.338964 0.000000 14 H 4.737805 2.134131 1.082119 0.000000 15 H 5.191832 2.136054 1.080652 1.804455 0.000000 16 C 3.046094 1.486853 2.499799 2.790301 3.497427 17 C 3.439103 2.489504 2.978080 2.748980 4.058602 18 H 3.644552 3.487580 4.057971 3.777193 5.138466 19 H 4.062168 2.777959 2.748638 2.145258 3.778119 16 17 18 19 16 C 0.000000 17 C 1.340939 0.000000 18 H 2.133649 1.079905 0.000000 19 H 2.137830 1.079277 1.800621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2996013 1.1124494 0.9419903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1662420378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000199 0.000030 0.000090 Rot= 1.000000 0.000020 -0.000043 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.755020146153E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409535 -0.002483725 -0.000960134 2 6 -0.006395018 0.001867981 -0.007834711 3 6 -0.012113272 0.005474963 -0.006908123 4 6 -0.002049697 0.000092500 0.002278408 5 1 0.000598789 0.000213222 0.000353130 6 1 0.000725424 0.000101790 0.000169585 7 1 -0.000438243 0.000117813 -0.000188091 8 1 -0.000146888 -0.000057455 -0.000226911 9 16 0.003606065 -0.000312204 0.009619700 10 8 0.013454155 -0.005882426 0.003342718 11 8 0.001397108 0.000118956 -0.000194579 12 6 -0.000030226 0.000798538 -0.000347295 13 6 0.000398220 -0.000410078 0.000201714 14 1 0.000197106 -0.000120205 0.000147399 15 1 -0.000064909 0.000000498 -0.000057806 16 6 0.000118763 0.000389298 0.000136697 17 6 0.000276559 0.000077617 0.000378769 18 1 -0.000031315 0.000022475 -0.000008807 19 1 0.000087844 -0.000009559 0.000098336 ------------------------------------------------------------------- Cartesian Forces: Max 0.013454155 RMS 0.003464966 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 = 0.000004244 at pt 70 Maximum DWI gradient std dev = 0.011268180 at pt 14 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61010 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166044 -1.293218 1.595356 2 6 0 -0.260068 0.109214 1.427525 3 6 0 0.880720 -1.358218 -0.558660 4 6 0 0.430810 -2.051136 0.606528 5 1 0 -0.662119 -1.770203 2.440748 6 1 0 0.427209 -3.134192 0.629377 7 1 0 1.206993 -1.929004 -1.433470 8 1 0 -0.785592 0.698538 2.179836 9 16 0 -1.562912 0.123383 -0.400404 10 8 0 -0.688290 -0.836780 -1.180924 11 8 0 -1.829399 1.513236 -0.616507 12 6 0 1.466386 0.003785 -0.375531 13 6 0 2.455990 0.446217 -1.160409 14 1 0 2.888211 1.434403 -1.070177 15 1 0 2.904945 -0.142515 -1.947593 16 6 0 0.823700 0.805399 0.699194 17 6 0 1.165804 2.071563 0.976893 18 1 0 0.691879 2.656623 1.750983 19 1 0 1.933320 2.615040 0.447559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415565 0.000000 3 C 2.395772 2.720235 0.000000 4 C 1.381468 2.412148 1.428362 0.000000 5 H 1.090089 2.172666 3.398019 2.153551 0.000000 6 H 2.162001 3.410142 2.184305 1.083303 2.515585 7 H 3.385741 3.806822 1.094324 2.186085 4.304458 8 H 2.166229 1.090619 3.808699 3.393469 2.485559 9 S 2.817988 2.244755 2.862083 3.117270 3.531182 10 O 2.861609 2.807540 1.766607 2.433522 3.740117 11 O 3.941481 2.934646 3.948840 4.394213 4.635766 12 C 2.869048 2.498553 1.493851 2.501910 3.950822 13 C 4.182696 3.766689 2.469730 3.668814 5.253900 14 H 4.886047 4.231583 3.477126 4.582482 5.933038 15 H 4.827793 4.633799 2.739445 4.035804 5.884799 16 C 2.487346 1.479760 2.503334 2.884916 3.445924 17 C 3.671249 2.467184 3.768633 4.204050 4.499261 18 H 4.044935 2.738635 4.635629 4.851899 4.680372 19 H 4.582494 3.471375 4.231692 4.904692 5.471697 6 7 8 9 10 6 H 0.000000 7 H 2.513141 0.000000 8 H 4.308669 4.891865 0.000000 9 S 3.953837 3.598874 2.755479 0.000000 10 O 3.130436 2.202006 3.696129 1.515285 0.000000 11 O 5.314423 4.662201 3.093994 1.431574 2.672690 12 C 3.454942 2.218602 3.476202 3.031760 2.449048 13 C 4.487607 2.697450 4.661411 4.102853 3.396027 14 H 5.460501 3.777696 4.959930 4.688269 4.238148 15 H 4.661554 2.517719 5.600277 4.735636 3.739134 16 C 3.960108 3.488858 2.189415 2.714806 2.918511 17 C 5.269362 4.670770 2.672118 3.624671 4.068452 18 H 5.904370 5.606609 2.490167 4.016199 4.764956 19 H 5.946015 4.971334 3.750499 4.376189 4.630319 11 12 13 14 15 11 O 0.000000 12 C 3.633003 0.000000 13 C 4.449598 1.338319 0.000000 14 H 4.740029 2.133258 1.082344 0.000000 15 H 5.189154 2.135940 1.080659 1.804664 0.000000 16 C 3.044838 1.486830 2.500302 2.790793 3.497943 17 C 3.438299 2.488997 2.978992 2.750119 4.059480 18 H 3.642690 3.487043 4.058841 3.778444 5.139290 19 H 4.062544 2.777437 2.750007 2.146914 3.779539 16 17 18 19 16 C 0.000000 17 C 1.340643 0.000000 18 H 2.133230 1.079868 0.000000 19 H 2.137611 1.079186 1.800505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011001 1.1172206 0.9443044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4237892158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000226 0.000034 0.000099 Rot= 1.000000 0.000025 -0.000044 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484375242235E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.89D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445038 -0.003512921 -0.001212993 2 6 -0.009973543 0.002682802 -0.012248513 3 6 -0.018842182 0.008379324 -0.010461043 4 6 -0.002944943 0.000104788 0.003177115 5 1 0.000946726 0.000337357 0.000617926 6 1 0.001178419 0.000127201 0.000264842 7 1 -0.000614428 0.000180688 -0.000244794 8 1 -0.000238473 -0.000079949 -0.000359888 9 16 0.005235874 -0.000406406 0.015446034 10 8 0.020850631 -0.009384897 0.004428028 11 8 0.002176154 0.000393344 -0.000343633 12 6 0.000052159 0.001201311 -0.000428813 13 6 0.000660776 -0.000590909 0.000299526 14 1 0.000303802 -0.000178553 0.000218291 15 1 -0.000103006 0.000003299 -0.000094306 16 6 0.000356021 0.000573934 0.000216097 17 6 0.000428590 0.000142285 0.000595988 18 1 -0.000055005 0.000041419 -0.000020469 19 1 0.000137389 -0.000014118 0.000150605 ------------------------------------------------------------------- Cartesian Forces: Max 0.020850631 RMS 0.005372270 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 = 0.000004324 at pt 26 Maximum DWI gradient std dev = 0.006972715 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.91517 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165421 -1.297619 1.593735 2 6 0 -0.272613 0.112574 1.412099 3 6 0 0.857178 -1.347722 -0.571713 4 6 0 0.427102 -2.050852 0.610615 5 1 0 -0.648318 -1.765591 2.451115 6 1 0 0.445115 -3.133329 0.633400 7 1 0 1.198389 -1.926492 -1.437181 8 1 0 -0.789280 0.697567 2.174386 9 16 0 -1.560514 0.123196 -0.393001 10 8 0 -0.668748 -0.845680 -1.177111 11 8 0 -1.827326 1.513678 -0.616857 12 6 0 1.466481 0.005271 -0.376010 13 6 0 2.456842 0.445474 -1.160034 14 1 0 2.892825 1.431921 -1.066933 15 1 0 2.903428 -0.142525 -1.949100 16 6 0 0.824197 0.806087 0.699453 17 6 0 1.166348 2.071762 0.977661 18 1 0 0.691027 2.657219 1.750579 19 1 0 1.935309 2.614749 0.449937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425877 0.000000 3 C 2.395284 2.710055 0.000000 4 C 1.372942 2.410889 1.441268 0.000000 5 H 1.089627 2.179039 3.402737 2.150661 0.000000 6 H 2.159822 3.414292 2.193282 1.082867 2.523963 7 H 3.382590 3.800004 1.095644 2.191761 4.307559 8 H 2.169591 1.090984 3.799355 3.388034 2.482660 9 S 2.812849 2.217473 2.835626 3.111968 3.533923 10 O 2.852223 2.789118 1.716683 2.418530 3.743084 11 O 3.943607 2.914942 3.923800 4.392608 4.642857 12 C 2.870631 2.496657 1.496710 2.506267 3.949805 13 C 4.183047 3.765184 2.473985 3.672422 5.250830 14 H 4.886964 4.231580 3.480736 4.585157 5.927937 15 H 4.827397 4.631411 2.745330 4.040549 5.883123 16 C 2.490916 1.480478 2.501169 2.885771 3.442404 17 C 3.675036 2.469365 3.766832 4.204420 4.493257 18 H 4.049550 2.741969 4.632516 4.851300 4.673954 19 H 4.585626 3.472975 4.231703 4.905949 5.465091 6 7 8 9 10 6 H 0.000000 7 H 2.512207 0.000000 8 H 4.309773 4.886710 0.000000 9 S 3.959925 3.592086 2.741565 0.000000 10 O 3.122816 2.173014 3.691703 1.532579 0.000000 11 O 5.321824 4.654315 3.087817 1.433436 2.687519 12 C 3.451508 2.220285 3.474515 3.029339 2.434149 13 C 4.480098 2.699396 4.660388 4.102603 3.381816 14 H 5.451965 3.779833 4.960174 4.690328 4.228996 15 H 4.653764 2.520269 5.598660 4.734853 3.721671 16 C 3.958164 3.488870 2.188724 2.710469 2.911822 17 C 5.266086 4.671030 2.673022 3.620967 4.064737 18 H 5.902458 5.606215 2.492220 4.010692 4.763471 19 H 5.940937 4.972638 3.751360 4.374833 4.626333 11 12 13 14 15 11 O 0.000000 12 C 3.630767 0.000000 13 C 4.448617 1.337642 0.000000 14 H 4.742266 2.132408 1.082510 0.000000 15 H 5.186320 2.135714 1.080652 1.804775 0.000000 16 C 3.043671 1.486760 2.500652 2.791238 3.498271 17 C 3.437446 2.488552 2.979920 2.751451 4.060350 18 H 3.640679 3.486623 4.059752 3.779900 5.140127 19 H 4.062983 2.776934 2.751318 2.148676 3.780897 16 17 18 19 16 C 0.000000 17 C 1.340299 0.000000 18 H 2.132907 1.079858 0.000000 19 H 2.137308 1.079180 1.800475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3024975 1.1217698 0.9464775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6703693848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000252 0.000041 0.000106 Rot= 1.000000 0.000031 -0.000043 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107383450325E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298808 -0.004066840 -0.001208748 2 6 -0.013065607 0.003276957 -0.016020255 3 6 -0.024138565 0.010621848 -0.013141758 4 6 -0.003468454 0.000081532 0.003602484 5 1 0.001271389 0.000472049 0.000858638 6 1 0.001597795 0.000174375 0.000336474 7 1 -0.000707376 0.000232613 -0.000264875 8 1 -0.000357877 -0.000087827 -0.000516089 9 16 0.006464498 -0.000458885 0.020964172 10 8 0.026650870 -0.012282057 0.004639848 11 8 0.002954906 0.000604886 -0.000538326 12 6 0.000099012 0.001496364 -0.000509867 13 6 0.000909377 -0.000776316 0.000423886 14 1 0.000409225 -0.000239661 0.000282524 15 1 -0.000144593 0.000003091 -0.000128056 16 6 0.000571966 0.000741898 0.000191436 17 6 0.000544215 0.000172653 0.000851316 18 1 -0.000083760 0.000062271 -0.000035599 19 1 0.000194172 -0.000028949 0.000212793 ------------------------------------------------------------------- Cartesian Forces: Max 0.026650870 RMS 0.006927889 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 = 0.000008477 at pt 27 Maximum DWI gradient std dev = 0.005790810 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22025 # 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 -0.165108 -1.301514 1.592487 2 6 0 -0.285500 0.115775 1.396308 3 6 0 0.833795 -1.337413 -0.584426 4 6 0 0.423756 -2.050619 0.614143 5 1 0 -0.633619 -1.760282 2.461995 6 1 0 0.464097 -3.132027 0.637361 7 1 0 1.190682 -1.923922 -1.440301 8 1 0 -0.793837 0.696763 2.168030 9 16 0 -1.558170 0.123014 -0.385104 10 8 0 -0.649400 -0.854669 -1.174098 11 8 0 -1.825076 1.514127 -0.617296 12 6 0 1.466568 0.006714 -0.376502 13 6 0 2.457753 0.444678 -1.159589 14 1 0 2.897779 1.429165 -1.063575 15 1 0 2.901699 -0.142557 -1.950683 16 6 0 0.824759 0.806809 0.699579 17 6 0 1.166880 2.071921 0.978551 18 1 0 0.689977 2.657947 1.750077 19 1 0 1.937645 2.614275 0.452650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435858 0.000000 3 C 2.395422 2.699609 0.000000 4 C 1.365678 2.409998 1.453741 0.000000 5 H 1.089043 2.185512 3.407756 2.148696 0.000000 6 H 2.158458 3.418496 2.202290 1.082409 2.532973 7 H 3.379846 3.792865 1.097215 2.196581 4.310773 8 H 2.172478 1.091562 3.789865 3.383076 2.479748 9 S 2.807271 2.189331 2.809640 3.106639 3.536604 10 O 2.843977 2.771493 1.667521 2.404115 3.747206 11 O 3.945436 2.894872 3.898969 4.391024 4.650092 12 C 2.872411 2.494893 1.500104 2.510270 3.948433 13 C 4.183600 3.763805 2.478690 3.675565 5.247313 14 H 4.888001 4.231936 3.484762 4.587420 5.922245 15 H 4.827271 4.628966 2.751466 4.044655 5.881091 16 C 2.494423 1.481767 2.499288 2.886693 3.438449 17 C 3.678475 2.471930 3.765290 4.204803 4.486444 18 H 4.053805 2.745787 4.629632 4.850960 4.666849 19 H 4.588486 3.474963 4.232004 4.907054 5.457620 6 7 8 9 10 6 H 0.000000 7 H 2.510802 0.000000 8 H 4.311029 4.881225 0.000000 9 S 3.966143 3.586025 2.726148 0.000000 10 O 3.115706 2.144777 3.687495 1.550561 0.000000 11 O 5.329280 4.646752 3.080516 1.435391 2.702487 12 C 3.447399 2.221517 3.472785 3.026985 2.419806 13 C 4.471747 2.700840 4.659338 4.102553 3.367925 14 H 5.442469 3.781441 4.960616 4.692743 4.220260 15 H 4.645084 2.522167 5.596896 4.734131 3.704118 16 C 3.955803 3.488535 2.188221 2.706005 2.905911 17 C 5.262261 4.670993 2.674011 3.617139 4.061736 18 H 5.900251 5.605599 2.494521 4.004878 4.762689 19 H 5.935104 4.973575 3.752383 4.373664 4.623060 11 12 13 14 15 11 O 0.000000 12 C 3.628387 0.000000 13 C 4.447519 1.336969 0.000000 14 H 4.744654 2.131620 1.082615 0.000000 15 H 5.183138 2.135400 1.080631 1.804796 0.000000 16 C 3.042381 1.486613 2.500863 2.791676 3.498409 17 C 3.436519 2.488184 2.980925 2.753075 4.061271 18 H 3.638443 3.486325 4.060757 3.781657 5.141028 19 H 4.063641 2.776469 2.752631 2.150647 3.782266 16 17 18 19 16 C 0.000000 17 C 1.339919 0.000000 18 H 2.132704 1.079868 0.000000 19 H 2.136920 1.079258 1.800527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3039145 1.1261638 0.9485670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9131395793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 -0.000041 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345063002970E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006485 -0.003953238 -0.001028674 2 6 -0.015323680 0.003493368 -0.018723018 3 6 -0.026967300 0.011733022 -0.014405031 4 6 -0.003515293 0.000121691 0.003438440 5 1 0.001530277 0.000606765 0.001032213 6 1 0.001923109 0.000244245 0.000376443 7 1 -0.000720610 0.000269933 -0.000254006 8 1 -0.000509073 -0.000076747 -0.000694075 9 16 0.007303187 -0.000608549 0.025556282 10 8 0.029648555 -0.013898098 0.003929898 11 8 0.003714290 0.000632634 -0.000779510 12 6 0.000037921 0.001658551 -0.000607917 13 6 0.001130466 -0.000973965 0.000568764 14 1 0.000510188 -0.000302768 0.000341503 15 1 -0.000186872 -0.000001481 -0.000157156 16 6 0.000661146 0.000880807 0.000025599 17 6 0.000614214 0.000149085 0.001143478 18 1 -0.000117011 0.000081938 -0.000052880 19 1 0.000260001 -0.000057193 0.000289648 ------------------------------------------------------------------- Cartesian Forces: Max 0.029648555 RMS 0.007879025 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 = 0.000010606 at pt 28 Maximum DWI gradient std dev = 0.004919528 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52532 # 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 -0.165107 -1.304754 1.591520 2 6 0 -0.298989 0.118772 1.379849 3 6 0 0.810859 -1.327427 -0.596659 4 6 0 0.420811 -2.050321 0.617048 5 1 0 -0.617785 -1.754035 2.473434 6 1 0 0.484407 -3.130099 0.641311 7 1 0 1.183766 -1.921253 -1.442932 8 1 0 -0.799719 0.696205 2.160276 9 16 0 -1.555789 0.122775 -0.376495 10 8 0 -0.630529 -0.863568 -1.172019 11 8 0 -1.822510 1.514489 -0.617869 12 6 0 1.466553 0.008136 -0.377053 13 6 0 2.458771 0.443765 -1.159044 14 1 0 2.903343 1.425957 -1.059898 15 1 0 2.899679 -0.142655 -1.952404 16 6 0 0.825282 0.807588 0.699496 17 6 0 1.167412 2.072015 0.979638 18 1 0 0.688640 2.658812 1.749451 19 1 0 1.940541 2.613498 0.456005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445391 0.000000 3 C 2.396070 2.688835 0.000000 4 C 1.359694 2.409345 1.465537 0.000000 5 H 1.088366 2.192022 3.412988 2.147705 0.000000 6 H 2.157928 3.422617 2.211056 1.081921 2.542647 7 H 3.377488 3.785281 1.099030 2.200516 4.314100 8 H 2.174869 1.092350 3.780177 3.378558 2.476862 9 S 2.800878 2.159700 2.784345 3.101036 3.538977 10 O 2.836972 2.754440 1.619816 2.390493 3.752655 11 O 3.946710 2.874025 3.874476 4.389235 4.657334 12 C 2.874244 2.493207 1.503958 2.513774 3.946516 13 C 4.184215 3.762557 2.483750 3.678077 5.243130 14 H 4.888987 4.232733 3.489155 4.589076 5.915668 15 H 4.827296 4.626416 2.757698 4.047969 5.878531 16 C 2.497713 1.483689 2.497702 2.887567 3.433833 17 C 3.681383 2.475007 3.764047 4.205062 4.478505 18 H 4.057547 2.750241 4.627016 4.850774 4.658767 19 H 4.590844 3.477447 4.232632 4.907822 5.448889 6 7 8 9 10 6 H 0.000000 7 H 2.508880 0.000000 8 H 4.312406 4.875285 0.000000 9 S 3.972344 3.580572 2.708445 0.000000 10 O 3.109407 2.117488 3.683166 1.569024 0.000000 11 O 5.336628 4.639261 3.071446 1.437452 2.717178 12 C 3.442412 2.222298 3.470946 3.024515 2.406157 13 C 4.462275 2.701767 4.658258 4.102695 3.354559 14 H 5.431668 3.782523 4.961323 4.695655 4.212215 15 H 4.635269 2.523357 5.594941 4.733406 3.686609 16 C 3.952843 3.487848 2.187901 2.701152 2.900813 17 C 5.257657 4.670686 2.675138 3.613095 4.059541 18 H 5.897557 5.604771 2.497161 3.998574 4.762600 19 H 5.928201 4.974197 3.753608 4.372765 4.620698 11 12 13 14 15 11 O 0.000000 12 C 3.625607 0.000000 13 C 4.446199 1.336330 0.000000 14 H 4.747306 2.130929 1.082670 0.000000 15 H 5.179399 2.135021 1.080606 1.804750 0.000000 16 C 3.040717 1.486375 2.500964 2.792165 3.498379 17 C 3.435476 2.487910 2.982074 2.755096 4.062312 18 H 3.635870 3.486152 4.061913 3.783819 5.142046 19 H 4.064674 2.776069 2.754030 2.152952 3.783749 16 17 18 19 16 C 0.000000 17 C 1.339518 0.000000 18 H 2.132629 1.079891 0.000000 19 H 2.136445 1.079409 1.800642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3054745 1.1304527 0.9506167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1571910458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 -0.000037 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.831234721556E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337843 -0.003235171 -0.000826959 2 6 -0.016594715 0.003343138 -0.020209481 3 6 -0.026762670 0.011528827 -0.014099180 4 6 -0.003132868 0.000289314 0.002839124 5 1 0.001696201 0.000732053 0.001112794 6 1 0.002117626 0.000330829 0.000389392 7 1 -0.000656133 0.000282912 -0.000219768 8 1 -0.000676834 -0.000047198 -0.000875694 9 16 0.007713028 -0.000900090 0.028889105 10 8 0.029257520 -0.013922265 0.002329282 11 8 0.004444197 0.000428329 -0.001055577 12 6 -0.000132443 0.001689907 -0.000714616 13 6 0.001318248 -0.001182506 0.000720451 14 1 0.000598672 -0.000363914 0.000393152 15 1 -0.000223462 -0.000011107 -0.000178324 16 6 0.000552062 0.000978591 -0.000266579 17 6 0.000640305 0.000060131 0.001460855 18 1 -0.000152961 0.000096063 -0.000069586 19 1 0.000332071 -0.000097843 0.000381609 ------------------------------------------------------------------- Cartesian Forces: Max 0.029257520 RMS 0.008128863 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 = 0.000011147 at pt 19 Maximum DWI gradient std dev = 0.004632316 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 1.83035 # 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 -0.165406 -1.307211 1.590689 2 6 0 -0.313409 0.121569 1.362302 3 6 0 0.788930 -1.317965 -0.608244 4 6 0 0.418312 -2.049817 0.619349 5 1 0 -0.600503 -1.746499 2.485476 6 1 0 0.506385 -3.127322 0.645395 7 1 0 1.177740 -1.918546 -1.445137 8 1 0 -0.807429 0.696000 2.150582 9 16 0 -1.553306 0.122413 -0.366859 10 8 0 -0.612608 -0.872149 -1.171175 11 8 0 -1.819431 1.514655 -0.618640 12 6 0 1.466363 0.009560 -0.377708 13 6 0 2.459956 0.442655 -1.158358 14 1 0 2.909816 1.422091 -1.055685 15 1 0 2.897305 -0.142880 -1.954311 16 6 0 0.825629 0.808454 0.699113 17 6 0 1.167957 2.071999 0.981027 18 1 0 0.686893 2.659807 1.748674 19 1 0 1.944273 2.612252 0.460416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454468 0.000000 3 C 2.397119 2.677772 0.000000 4 C 1.354877 2.408799 1.476465 0.000000 5 H 1.087624 2.198549 3.418372 2.147653 0.000000 6 H 2.158167 3.426559 2.219282 1.081412 2.552992 7 H 3.375502 3.777209 1.101027 2.203649 4.317576 8 H 2.176816 1.093349 3.770350 3.374408 2.474020 9 S 2.793221 2.127756 2.760258 3.094910 3.540689 10 O 2.831459 2.737792 1.574787 2.378166 3.759751 11 O 3.947133 2.851827 3.850635 4.386977 4.664380 12 C 2.875960 2.491540 1.508107 2.516659 3.943793 13 C 4.184712 3.761433 2.488923 3.679806 5.237970 14 H 4.889721 4.234053 3.493747 4.589933 5.907802 15 H 4.827306 4.623693 2.763687 4.050376 5.875198 16 C 2.500619 1.486284 2.496435 2.888250 3.428226 17 C 3.683558 2.478708 3.763150 4.205014 4.468976 18 H 4.060616 2.755456 4.624732 4.850574 4.649279 19 H 4.592434 3.480521 4.233610 4.908024 5.438332 6 7 8 9 10 6 H 0.000000 7 H 2.506428 0.000000 8 H 4.313872 4.868875 0.000000 9 S 3.978412 3.575865 2.687535 0.000000 10 O 3.104493 2.091733 3.678467 1.587763 0.000000 11 O 5.343702 4.631738 3.059891 1.439637 2.731035 12 C 3.436325 2.222679 3.468946 3.021797 2.393558 13 C 4.451371 2.702145 4.657153 4.103084 3.342084 14 H 5.419162 3.783070 4.962386 4.699266 4.205276 15 H 4.624053 2.523717 5.592756 4.732686 3.669417 16 C 3.949068 3.486878 2.187759 2.695604 2.896710 17 C 5.251977 4.670205 2.676450 3.608733 4.058373 18 H 5.894121 5.603809 2.500213 3.991533 4.763290 19 H 5.919835 4.974618 3.755070 4.372269 4.619608 11 12 13 14 15 11 O 0.000000 12 C 3.622126 0.000000 13 C 4.444506 1.335744 0.000000 14 H 4.750301 2.130364 1.082687 0.000000 15 H 5.174846 2.134597 1.080586 1.804666 0.000000 16 C 3.038344 1.486040 2.501006 2.792795 3.498218 17 C 3.434247 2.487742 2.983452 2.757652 4.063562 18 H 3.632796 3.486099 4.063293 3.786524 5.143255 19 H 4.066269 2.775761 2.755632 2.155764 3.785488 16 17 18 19 16 C 0.000000 17 C 1.339107 0.000000 18 H 2.132682 1.079919 0.000000 19 H 2.135890 1.079618 1.800799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3073123 1.1346605 0.9526572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4048789525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000337 0.000077 0.000117 Rot= 1.000000 0.000048 -0.000031 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130772333074E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000640390 -0.002094138 -0.000737234 2 6 -0.016824877 0.002938597 -0.020458435 3 6 -0.023476261 0.010062239 -0.012385206 4 6 -0.002420679 0.000590296 0.002058105 5 1 0.001750577 0.000838249 0.001087182 6 1 0.002160628 0.000422490 0.000388203 7 1 -0.000518863 0.000261743 -0.000170262 8 1 -0.000833920 -0.000003005 -0.001031190 9 16 0.007580607 -0.001320464 0.030783324 10 8 0.025499711 -0.012361095 -0.000025691 11 8 0.005136972 0.000005088 -0.001350063 12 6 -0.000360055 0.001609112 -0.000809077 13 6 0.001472624 -0.001388980 0.000864980 14 1 0.000663036 -0.000416156 0.000430907 15 1 -0.000245662 -0.000026215 -0.000186537 16 6 0.000214366 0.001031165 -0.000651383 17 6 0.000626882 -0.000101191 0.001789090 18 1 -0.000188938 0.000100222 -0.000082435 19 1 0.000404242 -0.000147956 0.000485723 ------------------------------------------------------------------- Cartesian Forces: Max 0.030783324 RMS 0.007719516 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= -0.0008712217 Current lowest Hessian eigenvalue = 0.0001211898 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010576 at pt 19 Maximum DWI gradient std dev = 0.005028291 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30493 NET REACTION COORDINATE UP TO THIS POINT = 2.13528 # 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 -0.165991 -1.308687 1.589785 2 6 0 -0.329119 0.124212 1.343201 3 6 0 0.768987 -1.309375 -0.618924 4 6 0 0.416364 -2.048922 0.621111 5 1 0 -0.581495 -1.737184 2.498067 6 1 0 0.530350 -3.123420 0.649912 7 1 0 1.172949 -1.915978 -1.446934 8 1 0 -0.817538 0.696302 2.138355 9 16 0 -1.550719 0.121837 -0.355777 10 8 0 -0.596438 -0.880055 -1.172095 11 8 0 -1.815538 1.514477 -0.619708 12 6 0 1.465937 0.011011 -0.378512 13 6 0 2.461404 0.441239 -1.157469 14 1 0 2.917529 1.417323 -1.050716 15 1 0 2.894552 -0.143338 -1.956414 16 6 0 0.825592 0.809449 0.698287 17 6 0 1.168530 2.071786 0.982879 18 1 0 0.684549 2.660894 1.747730 19 1 0 1.949231 2.610291 0.466502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463083 0.000000 3 C 2.398454 2.666636 0.000000 4 C 1.351079 2.408251 1.486257 0.000000 5 H 1.086844 2.205041 3.423807 2.148457 0.000000 6 H 2.159053 3.430226 2.226579 1.080911 2.563889 7 H 3.373904 3.768745 1.103065 2.206107 4.321235 8 H 2.178399 1.094582 3.760637 3.370579 2.471228 9 S 2.783717 2.092568 2.738367 3.088029 3.541156 10 O 2.827894 2.721530 1.534502 2.368038 3.768949 11 O 3.946279 2.827595 3.828043 4.383929 4.670833 12 C 2.877323 2.489848 1.512269 2.518765 3.939908 13 C 4.184836 3.760436 2.493784 3.680549 5.231415 14 H 4.889936 4.236001 3.498222 4.589737 5.898131 15 H 4.827058 4.620725 2.768853 4.051704 5.870745 16 C 2.502899 1.489571 2.495529 2.888548 3.421175 17 C 3.684682 2.483109 3.762667 4.204387 4.457201 18 H 4.062750 2.761507 4.622902 4.850110 4.637776 19 H 4.592855 3.484260 4.234962 4.907326 5.425161 6 7 8 9 10 6 H 0.000000 7 H 2.503520 0.000000 8 H 4.315385 4.862134 0.000000 9 S 3.984213 3.572350 2.662378 0.000000 10 O 3.101942 2.068672 3.673264 1.606492 0.000000 11 O 5.350254 4.624217 3.045049 1.441955 2.743195 12 C 3.428941 2.222758 3.466772 3.018777 2.382680 13 C 4.438738 2.701922 4.656069 4.103884 3.331131 14 H 5.404545 3.783047 4.963947 4.703878 4.200077 15 H 4.611212 2.523042 5.590326 4.732102 3.653070 16 C 3.944232 3.485769 2.187801 2.688998 2.893945 17 C 5.244837 4.669720 2.677975 3.603973 4.058620 18 H 5.889590 5.602872 2.503692 3.983462 4.764937 19 H 5.909510 4.975034 3.756788 4.372435 4.620383 11 12 13 14 15 11 O 0.000000 12 C 3.617550 0.000000 13 C 4.442214 1.335224 0.000000 14 H 4.753644 2.129951 1.082675 0.000000 15 H 5.169147 2.134136 1.080584 1.804572 0.000000 16 C 3.034756 1.485612 2.501058 2.793694 3.497976 17 C 3.432717 2.487697 2.985180 2.760947 4.065141 18 H 3.628976 3.486166 4.065005 3.789983 5.144756 19 H 4.068679 2.775586 2.757605 2.159334 3.787694 16 17 18 19 16 C 0.000000 17 C 1.338692 0.000000 18 H 2.132856 1.079945 0.000000 19 H 2.135257 1.079873 1.800979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3095851 1.1387621 0.9547038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6546381796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 -0.000022 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173787495429E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000833176 -0.000736045 -0.000827877 2 6 -0.015973572 0.002426911 -0.019441942 3 6 -0.017757990 0.007636171 -0.009701727 4 6 -0.001476439 0.000983658 0.001321025 5 1 0.001676932 0.000912320 0.000951367 6 1 0.002041588 0.000502911 0.000387576 7 1 -0.000328425 0.000204769 -0.000114115 8 1 -0.000942908 0.000049868 -0.001120606 9 16 0.006732584 -0.001845248 0.031055534 10 8 0.019121769 -0.009526894 -0.002777470 11 8 0.005774289 -0.000577175 -0.001646760 12 6 -0.000567429 0.001436060 -0.000871181 13 6 0.001598264 -0.001566285 0.000990011 14 1 0.000688892 -0.000449605 0.000444154 15 1 -0.000242763 -0.000047127 -0.000174886 16 6 -0.000335373 0.001043691 -0.001092624 17 6 0.000577676 -0.000335054 0.002111591 18 1 -0.000220961 0.000090342 -0.000087307 19 1 0.000467042 -0.000203268 0.000595235 ------------------------------------------------------------------- Cartesian Forces: Max 0.031055534 RMS 0.006827215 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 = 0.000008964 at pt 33 Maximum DWI gradient std dev = 0.005886452 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30469 NET REACTION COORDINATE UP TO THIS POINT = 2.43997 # 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 -0.166834 -1.308843 1.588522 2 6 0 -0.346227 0.126785 1.322373 3 6 0 0.752461 -1.302192 -0.628336 4 6 0 0.415223 -2.047390 0.622417 5 1 0 -0.560909 -1.725575 2.510781 6 1 0 0.556218 -3.118114 0.655336 7 1 0 1.169930 -1.913862 -1.448311 8 1 0 -0.830431 0.697338 2.123246 9 16 0 -1.548182 0.120904 -0.342866 10 8 0 -0.583218 -0.886712 -1.175465 11 8 0 -1.810406 1.513743 -0.621229 12 6 0 1.465238 0.012487 -0.379518 13 6 0 2.463258 0.439390 -1.156287 14 1 0 2.926729 1.411441 -1.044859 15 1 0 2.891559 -0.144215 -1.958588 16 6 0 0.824848 0.810630 0.696790 17 6 0 1.169136 2.071232 0.985435 18 1 0 0.681370 2.661958 1.746659 19 1 0 1.955905 2.607267 0.475132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471069 0.000000 3 C 2.399918 2.656004 0.000000 4 C 1.348184 2.407650 1.494467 0.000000 5 H 1.086058 2.211253 3.429030 2.149958 0.000000 6 H 2.160347 3.433469 2.232464 1.080468 2.574842 7 H 3.372735 3.760274 1.104889 2.208014 4.325005 8 H 2.179692 1.096076 3.751649 3.367147 2.468468 9 S 2.771743 2.053716 2.720231 3.080297 3.539420 10 O 2.826870 2.706018 1.502003 2.361448 3.780555 11 O 3.943517 2.800904 3.807602 4.379698 4.675886 12 C 2.877978 2.488153 1.516029 2.519822 3.934459 13 C 4.184217 3.759612 2.497732 3.679987 5.223030 14 H 4.889251 4.238675 3.502105 4.588135 5.886176 15 H 4.826191 4.617510 2.772403 4.051654 5.864767 16 C 2.504154 1.493458 2.495038 2.888183 3.412217 17 C 3.684214 2.488117 3.762694 4.202762 4.442463 18 H 4.063462 2.768227 4.621704 4.848991 4.623590 19 H 4.591468 3.488613 4.236719 4.905224 5.408488 6 7 8 9 10 6 H 0.000000 7 H 2.500439 0.000000 8 H 4.316854 4.855495 0.000000 9 S 3.989504 3.570773 2.632328 0.000000 10 O 3.103111 2.050124 3.667673 1.624706 0.000000 11 O 5.355803 4.616811 3.026386 1.444385 2.752336 12 C 3.420220 2.222689 3.464527 3.015593 2.374503 13 C 4.424320 2.701067 4.655132 4.105452 3.322639 14 H 5.387657 3.782427 4.966194 4.709895 4.197415 15 H 4.596791 2.521118 5.587735 4.732034 3.638496 16 C 3.938135 3.484737 2.188050 2.681022 2.892915 17 C 5.235832 4.669485 2.679638 3.598886 4.060747 18 H 5.883526 5.602201 2.507407 3.974163 4.767709 19 H 5.896743 4.975740 3.758693 4.373757 4.623798 11 12 13 14 15 11 O 0.000000 12 C 3.611376 0.000000 13 C 4.439000 1.334787 0.000000 14 H 4.757139 2.129719 1.082638 0.000000 15 H 5.161959 2.133637 1.080613 1.804495 0.000000 16 C 3.029209 1.485116 2.501219 2.795034 3.497721 17 C 3.430719 2.487811 2.987412 2.765240 4.067213 18 H 3.624119 3.486370 4.067190 3.794470 5.146688 19 H 4.072211 2.775619 2.760186 2.163994 3.790659 16 17 18 19 16 C 0.000000 17 C 1.338270 0.000000 18 H 2.133127 1.079970 0.000000 19 H 2.134555 1.080162 1.801170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3124572 1.1426337 0.9567540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8994068134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000431 0.000105 0.000143 Rot= 1.000000 0.000067 -0.000006 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210030393268E-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=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.37D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000873515 0.000609449 -0.001076997 2 6 -0.014019393 0.001962543 -0.017109628 3 6 -0.011232908 0.004896727 -0.006805692 4 6 -0.000421181 0.001402968 0.000766821 5 1 0.001466449 0.000933238 0.000720009 6 1 0.001770545 0.000551505 0.000394243 7 1 -0.000135014 0.000127121 -0.000064174 8 1 -0.000957097 0.000103432 -0.001096035 9 16 0.005009522 -0.002462505 0.029457951 10 8 0.011849839 -0.006109169 -0.005203315 11 8 0.006306627 -0.001214078 -0.001933263 12 6 -0.000684719 0.001186510 -0.000898391 13 6 0.001699383 -0.001677108 0.001086255 14 1 0.000662562 -0.000452580 0.000422421 15 1 -0.000203677 -0.000073590 -0.000136340 16 6 -0.001000700 0.001028794 -0.001543263 17 6 0.000499832 -0.000620465 0.002401791 18 1 -0.000242132 0.000063534 -0.000078727 19 1 0.000505576 -0.000256325 0.000696335 ------------------------------------------------------------------- Cartesian Forces: Max 0.029457951 RMS 0.005735147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006615 at pt 33 Maximum DWI gradient std dev = 0.006678440 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30430 NET REACTION COORDINATE UP TO THIS POINT = 2.74428 # 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 -0.167833 -1.307272 1.586587 2 6 0 -0.364061 0.129442 1.300639 3 6 0 0.740492 -1.296875 -0.636267 4 6 0 0.415275 -2.044930 0.623353 5 1 0 -0.539935 -1.711577 2.522523 6 1 0 0.582966 -3.111261 0.662151 7 1 0 1.168946 -1.912507 -1.449366 8 1 0 -0.845553 0.699368 2.105968 9 16 0 -1.546165 0.119391 -0.328185 10 8 0 -0.574008 -0.891451 -1.181667 11 8 0 -1.803562 1.512200 -0.623419 12 6 0 1.464274 0.013933 -0.380797 13 6 0 2.465686 0.436998 -1.154708 14 1 0 2.937298 1.404459 -1.038238 15 1 0 2.888843 -0.145795 -1.960411 16 6 0 0.823034 0.812060 0.694333 17 6 0 1.169766 2.070139 0.988975 18 1 0 0.677193 2.662713 1.745689 19 1 0 1.964656 2.602847 0.487210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477978 0.000000 3 C 2.401300 2.646889 0.000000 4 C 1.346096 2.407068 1.500664 0.000000 5 H 1.085310 2.216593 3.433573 2.151836 0.000000 6 H 2.161633 3.436086 2.236671 1.080133 2.584765 7 H 3.371987 3.752625 1.106212 2.209461 4.328574 8 H 2.180748 1.097818 3.744379 3.364373 2.465679 9 S 2.757085 2.012595 2.707309 3.071963 3.534329 10 O 2.828625 2.692238 1.479777 2.359511 3.794047 11 O 3.938167 2.772396 3.789891 4.373883 4.678295 12 C 2.877491 2.486640 1.518994 2.519450 3.927277 13 C 4.182415 3.759094 2.500278 3.677723 5.212692 14 H 4.887231 4.242050 3.504960 4.584732 5.871954 15 H 4.824261 4.614281 2.773763 4.049826 5.857038 16 C 2.503897 1.497588 2.494978 2.886814 3.401280 17 C 3.681470 2.493204 3.763306 4.199611 4.424503 18 H 4.062039 2.774841 4.621261 4.846663 4.606439 19 H 4.587501 3.493182 4.238940 4.901116 5.387924 6 7 8 9 10 6 H 0.000000 7 H 2.497776 0.000000 8 H 4.318120 4.849793 0.000000 9 S 3.993880 3.571762 2.598525 0.000000 10 O 3.108988 2.037672 3.662374 1.641744 0.000000 11 O 5.359533 4.609404 3.004668 1.446835 2.756988 12 C 3.410466 2.222662 3.462531 3.012744 2.369748 13 C 4.408599 2.699727 4.654583 4.108401 3.317415 14 H 5.368978 3.781317 4.969219 4.717734 4.197743 15 H 4.581363 2.518032 5.585289 4.733263 3.626814 16 C 3.930790 3.484015 2.188514 2.671786 2.893623 17 C 5.224754 4.669794 2.681082 3.593969 4.064905 18 H 5.875517 5.602038 2.510633 3.963932 4.771478 19 H 5.881385 4.977137 3.760436 4.377018 4.630344 11 12 13 14 15 11 O 0.000000 12 C 3.603113 0.000000 13 C 4.434501 1.334447 0.000000 14 H 4.760193 2.129693 1.082573 0.000000 15 H 5.153170 2.133095 1.080680 1.804450 0.000000 16 C 3.020873 1.484621 2.501585 2.796936 3.497531 17 C 3.428089 2.488171 2.990307 2.770720 4.069947 18 H 3.618080 3.486757 4.069989 3.800200 5.149203 19 H 4.077068 2.776021 2.763662 2.170059 3.794734 16 17 18 19 16 C 0.000000 17 C 1.337835 0.000000 18 H 2.133433 1.079994 0.000000 19 H 2.133804 1.080460 1.801364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3160127 1.1460291 0.9588017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1292749941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000472 0.000112 0.000173 Rot= 1.000000 0.000074 0.000017 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239221578498E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000743305 0.001670578 -0.001344455 2 6 -0.011117934 0.001666701 -0.013572259 3 6 -0.006048263 0.002695553 -0.004553518 4 6 0.000540639 0.001778421 0.000411680 5 1 0.001144490 0.000874132 0.000448163 6 1 0.001403880 0.000551608 0.000393264 7 1 -0.000010601 0.000059225 -0.000039997 8 1 -0.000839531 0.000147689 -0.000927118 9 16 0.002458885 -0.003144762 0.025876959 10 8 0.005933140 -0.003038065 -0.006418886 11 8 0.006637168 -0.001775342 -0.002209274 12 6 -0.000696706 0.000896753 -0.000920406 13 6 0.001770561 -0.001696192 0.001151163 14 1 0.000583138 -0.000418508 0.000367074 15 1 -0.000124726 -0.000103525 -0.000070489 16 6 -0.001566269 0.001001236 -0.001919758 17 6 0.000416918 -0.000892795 0.002613686 18 1 -0.000241817 0.000020695 -0.000050516 19 1 0.000500332 -0.000293403 0.000764685 ------------------------------------------------------------------- Cartesian Forces: Max 0.025876959 RMS 0.004663405 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 = 0.000004269 at pt 33 Maximum DWI gradient std dev = 0.006758393 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30409 NET REACTION COORDINATE UP TO THIS POINT = 3.04837 # 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 -0.168760 -1.303755 1.583833 2 6 0 -0.381155 0.132474 1.279934 3 6 0 0.732510 -1.293192 -0.643173 4 6 0 0.416817 -2.041228 0.623963 5 1 0 -0.520447 -1.695909 2.531992 6 1 0 0.609180 -3.102860 0.670422 7 1 0 1.169209 -1.911876 -1.450583 8 1 0 -0.860930 0.702605 2.088704 9 16 0 -1.545472 0.116990 -0.312398 10 8 0 -0.568664 -0.893945 -1.190233 11 8 0 -1.794570 1.509592 -0.626607 12 6 0 1.463057 0.015288 -0.382498 13 6 0 2.468890 0.433980 -1.152603 14 1 0 2.948779 1.396638 -1.031129 15 1 0 2.887383 -0.148448 -1.961129 16 6 0 0.819982 0.813807 0.690677 17 6 0 1.170446 2.068348 0.993781 18 1 0 0.672140 2.662670 1.745388 19 1 0 1.975428 2.596963 0.503317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483313 0.000000 3 C 2.402489 2.640286 0.000000 4 C 1.344663 2.406665 1.504943 0.000000 5 H 1.084653 2.220368 3.437113 2.153667 0.000000 6 H 2.162473 3.437972 2.239563 1.079918 2.592491 7 H 3.371596 3.746828 1.106973 2.210558 4.331568 8 H 2.181621 1.099701 3.739706 3.362547 2.462783 9 S 2.740355 1.972662 2.699486 3.063537 3.525313 10 O 2.832545 2.681496 1.466877 2.361936 3.807943 11 O 3.929913 2.743919 3.773857 4.366060 4.677111 12 C 2.875614 2.485665 1.521108 2.517308 3.918767 13 C 4.179115 3.759109 2.501531 3.673397 5.200846 14 H 4.883564 4.245891 3.506785 4.579201 5.856211 15 H 4.820944 4.611588 2.773251 4.045863 5.847740 16 C 2.501880 1.501389 2.495245 2.884132 3.389080 17 C 3.675964 2.497390 3.764486 4.194441 4.403957 18 H 4.057800 2.779923 4.621440 4.842463 4.586744 19 H 4.580465 3.497188 4.241767 4.894553 5.364109 6 7 8 9 10 6 H 0.000000 7 H 2.496145 0.000000 8 H 4.319063 4.845981 0.000000 9 S 3.996986 3.575089 2.564534 0.000000 10 O 3.119080 2.030806 3.658663 1.657329 0.000000 11 O 5.360504 4.601018 2.982587 1.449177 2.756357 12 C 3.400087 2.222861 3.461237 3.011064 2.367917 13 C 4.392173 2.698333 4.654668 4.113579 3.315349 14 H 5.349251 3.780089 4.972819 4.727829 4.200535 15 H 4.565503 2.514449 5.583483 4.736979 3.618606 16 C 3.922388 3.483719 2.189135 2.662158 2.895268 17 C 5.211619 4.670878 2.681529 3.590280 4.070578 18 H 5.865224 5.602480 2.511976 3.953830 4.775665 19 H 5.863663 4.979693 3.761246 4.383194 4.639715 11 12 13 14 15 11 O 0.000000 12 C 3.592306 0.000000 13 C 4.428398 1.334191 0.000000 14 H 4.761907 2.129840 1.082479 0.000000 15 H 5.143027 2.132508 1.080774 1.804428 0.000000 16 C 3.009192 1.484211 2.502169 2.799301 3.497449 17 C 3.424789 2.488940 2.994008 2.777395 4.073518 18 H 3.611178 3.487418 4.073540 3.807226 5.152471 19 H 4.083134 2.777092 2.768407 2.177778 3.800321 16 17 18 19 16 C 0.000000 17 C 1.337375 0.000000 18 H 2.133675 1.080019 0.000000 19 H 2.133027 1.080734 1.801560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3201919 1.1486730 0.9608872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3412838574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000498 0.000110 0.000226 Rot= 1.000000 0.000071 0.000042 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262025102862E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453042 0.002223205 -0.001412027 2 6 -0.007737412 0.001534412 -0.009329952 3 6 -0.003165404 0.001473687 -0.003238269 4 6 0.001172996 0.002045957 0.000158271 5 1 0.000788024 0.000724008 0.000214784 6 1 0.001029162 0.000509427 0.000352014 7 1 0.000011617 0.000024776 -0.000052587 8 1 -0.000604969 0.000173234 -0.000646209 9 16 -0.000482239 -0.003771129 0.020686403 10 8 0.002382558 -0.000875665 -0.006123961 11 8 0.006639537 -0.002178343 -0.002491137 12 6 -0.000657222 0.000652981 -0.000976388 13 6 0.001800443 -0.001631350 0.001187070 14 1 0.000472974 -0.000355922 0.000298222 15 1 -0.000019470 -0.000132179 0.000010047 16 6 -0.001782591 0.000967350 -0.002098705 17 6 0.000376496 -0.001056084 0.002690145 18 1 -0.000209113 -0.000031552 0.000001160 19 1 0.000437656 -0.000296812 0.000771118 ------------------------------------------------------------------- Cartesian Forces: Max 0.020686403 RMS 0.003644273 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 = 0.000002934 at pt 28 Maximum DWI gradient std dev = 0.007040158 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 = 0.30414 NET REACTION COORDINATE UP TO THIS POINT = 3.35251 # 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 -0.169185 -1.298415 1.580506 2 6 0 -0.395883 0.136223 1.262554 3 6 0 0.726611 -1.290187 -0.649984 4 6 0 0.419862 -2.035920 0.624122 5 1 0 -0.503675 -1.680061 2.538537 6 1 0 0.634048 -3.092826 0.679368 7 1 0 1.168989 -1.911402 -1.452874 8 1 0 -0.873838 0.707201 2.074263 9 16 0 -1.547090 0.113320 -0.296443 10 8 0 -0.566265 -0.894220 -1.200073 11 8 0 -1.782994 1.505597 -0.631394 12 6 0 1.461507 0.016670 -0.384927 13 6 0 2.473198 0.430204 -1.149767 14 1 0 2.960939 1.388163 -1.023522 15 1 0 2.888465 -0.152649 -1.959778 16 6 0 0.815922 0.815974 0.685758 17 6 0 1.171350 2.065815 1.000173 18 1 0 0.666841 2.661143 1.746870 19 1 0 1.987664 2.590051 0.523494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486833 0.000000 3 C 2.403665 2.636748 0.000000 4 C 1.343711 2.406500 1.507833 0.000000 5 H 1.084141 2.222305 3.439807 2.155120 0.000000 6 H 2.162671 3.439131 2.241708 1.079805 2.597465 7 H 3.371625 3.743681 1.107357 2.211472 4.333900 8 H 2.182391 1.101512 3.737983 3.361738 2.459999 9 S 2.722969 1.938111 2.695281 3.055417 3.513125 10 O 2.837722 2.674953 1.459765 2.367195 3.820820 11 O 3.919103 2.717775 3.756976 4.355598 4.672637 12 C 2.872548 2.485636 1.522565 2.513231 3.909921 13 C 4.174291 3.759967 2.502019 3.666694 5.188312 14 H 4.878149 4.249913 3.507893 4.571231 5.840019 15 H 4.816183 4.610186 2.771853 4.039462 5.837332 16 C 2.498329 1.504403 2.495615 2.879923 3.377028 17 C 3.667678 2.499678 3.766107 4.186929 4.382221 18 H 4.050273 2.781935 4.621849 4.835696 4.565402 19 H 4.570497 3.499826 4.245416 4.885462 5.338636 6 7 8 9 10 6 H 0.000000 7 H 2.495673 0.000000 8 H 4.319683 4.844680 0.000000 9 S 3.998618 3.579654 2.534998 0.000000 10 O 3.131600 2.027233 3.657927 1.671437 0.000000 11 O 5.357769 4.589653 2.963879 1.451302 2.750081 12 C 3.389157 2.223407 3.460966 3.011450 2.367708 13 C 4.374923 2.697398 4.655508 4.122050 3.315866 14 H 5.328557 3.779227 4.976495 4.740907 4.204951 15 H 4.548861 2.511327 5.582809 4.744636 3.614172 16 C 3.913034 3.483817 2.189764 2.653727 2.896819 17 C 5.196459 4.672869 2.679980 3.589341 4.077032 18 H 5.852247 5.603453 2.509734 3.945633 4.779710 19 H 5.843943 4.983908 3.760080 4.393288 4.651170 11 12 13 14 15 11 O 0.000000 12 C 3.578329 0.000000 13 C 4.420448 1.333983 0.000000 14 H 4.761561 2.130045 1.082365 0.000000 15 H 5.131950 2.131909 1.080871 1.804419 0.000000 16 C 2.994134 1.483924 2.502905 2.801810 3.497503 17 C 3.421111 2.490319 2.998712 2.785173 4.078159 18 H 3.604596 3.488450 4.078053 3.815552 5.156770 19 H 4.089947 2.779273 2.774975 2.187478 3.807950 16 17 18 19 16 C 0.000000 17 C 1.336895 0.000000 18 H 2.133737 1.080046 0.000000 19 H 2.132290 1.080933 1.801743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248337 1.1502656 0.9630674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5370285852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000523 0.000096 0.000305 Rot= 1.000000 0.000051 0.000065 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279171357350E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033168 0.002206959 -0.001147438 2 6 -0.004549807 0.001417974 -0.005247496 3 6 -0.001939275 0.001050465 -0.002501835 4 6 0.001359735 0.002133830 -0.000092428 5 1 0.000489655 0.000509183 0.000069395 6 1 0.000701660 0.000441953 0.000254046 7 1 -0.000032642 0.000026547 -0.000086373 8 1 -0.000332173 0.000172328 -0.000348194 9 16 -0.003028740 -0.004096163 0.014811976 10 8 0.000504922 0.000392621 -0.004779012 11 8 0.006189610 -0.002417640 -0.002781859 12 6 -0.000614383 0.000555469 -0.001057176 13 6 0.001784017 -0.001497202 0.001192812 14 1 0.000365793 -0.000285178 0.000238900 15 1 0.000082865 -0.000152125 0.000084295 16 6 -0.001559086 0.000923722 -0.001962360 17 6 0.000426521 -0.001045177 0.002585198 18 1 -0.000139148 -0.000081481 0.000073429 19 1 0.000323645 -0.000256085 0.000694122 ------------------------------------------------------------------- Cartesian Forces: Max 0.014811976 RMS 0.002716816 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.008021614 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 = 0.30383 NET REACTION COORDINATE UP TO THIS POINT = 3.65634 # 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 -0.168351 -1.291895 1.577390 2 6 0 -0.406781 0.140692 1.250532 3 6 0 0.721132 -1.286681 -0.657266 4 6 0 0.423993 -2.028861 0.623449 5 1 0 -0.489502 -1.666253 2.542449 6 1 0 0.656554 -3.081355 0.686964 7 1 0 1.166531 -1.910011 -1.457144 8 1 0 -0.881945 0.712915 2.064936 9 16 0 -1.551736 0.108187 -0.281571 10 8 0 -0.566531 -0.892463 -1.209684 11 8 0 -1.768919 1.499855 -0.638666 12 6 0 1.459472 0.018527 -0.388412 13 6 0 2.479003 0.425610 -1.145953 14 1 0 2.974008 1.379083 -1.015042 15 1 0 2.893258 -0.158774 -1.955480 16 6 0 0.811576 0.818651 0.680041 17 6 0 1.172907 2.062747 1.008305 18 1 0 0.662934 2.657425 1.751846 19 1 0 2.000012 2.583302 0.546276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488620 0.000000 3 C 2.405180 2.636147 0.000000 4 C 1.343128 2.406321 1.509753 0.000000 5 H 1.083799 2.222823 3.442076 2.156042 0.000000 6 H 2.162289 3.439458 2.243208 1.079751 2.599765 7 H 3.372295 3.743287 1.107577 2.212319 4.335736 8 H 2.183159 1.102939 3.738800 3.361651 2.458144 9 S 2.707345 1.912934 2.693090 3.047875 3.500296 10 O 2.843567 2.673123 1.455559 2.373377 3.831864 11 O 3.907248 2.696629 3.737041 4.342077 4.666973 12 C 2.869040 2.486757 1.523481 2.507564 3.902169 13 C 4.168322 3.761924 2.502172 3.657633 5.176120 14 H 4.871267 4.253959 3.508525 4.560845 5.824578 15 H 4.810258 4.610688 2.770499 4.030554 5.826399 16 C 2.493972 1.506480 2.495794 2.874326 3.366915 17 C 3.657384 2.499677 3.767876 4.177349 4.361495 18 H 4.039628 2.780207 4.622031 4.826142 4.543936 19 H 4.558744 3.500711 4.249801 4.874612 5.314236 6 7 8 9 10 6 H 0.000000 7 H 2.495861 0.000000 8 H 4.319985 4.845724 0.000000 9 S 3.998473 3.583863 2.514043 0.000000 10 O 3.143956 2.024882 3.660582 1.683247 0.000000 11 O 5.350485 4.573178 2.952196 1.453074 2.737696 12 C 3.377925 2.224244 3.461694 3.014436 2.368350 13 C 4.356571 2.697137 4.657073 4.134582 3.319136 14 H 5.306875 3.778963 4.979801 4.757679 4.211084 15 H 4.530655 2.509334 5.583524 4.757227 3.614506 16 C 3.903092 3.484128 2.190235 2.648527 2.897956 17 C 5.179929 4.675605 2.675992 3.592737 4.083918 18 H 5.836746 5.604703 2.503156 3.941847 4.783716 19 H 5.823488 4.989814 3.756375 4.407543 4.663849 11 12 13 14 15 11 O 0.000000 12 C 3.560823 0.000000 13 C 4.410917 1.333803 0.000000 14 H 4.759370 2.130164 1.082256 0.000000 15 H 5.120639 2.131404 1.080947 1.804424 0.000000 16 C 2.976907 1.483765 2.503807 2.804193 3.497818 17 C 3.418142 2.492342 3.004485 2.793795 4.083966 18 H 3.601169 3.489836 4.083667 3.825034 5.162323 19 H 4.096680 2.782786 2.783650 2.199210 3.817807 16 17 18 19 16 C 0.000000 17 C 1.336448 0.000000 18 H 2.133530 1.080077 0.000000 19 H 2.131729 1.080995 1.801852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296355 1.1504186 0.9652604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7074321191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000563 0.000070 0.000399 Rot= 1.000000 0.000011 0.000078 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291711215448E-01 A.U. after 14 cycles NFock= 13 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=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434816 0.001770273 -0.000666459 2 6 -0.002226562 0.001173745 -0.002300891 3 6 -0.001457713 0.001041231 -0.001958981 4 6 0.001176822 0.001973052 -0.000343646 5 1 0.000309862 0.000296324 0.000016629 6 1 0.000441625 0.000348978 0.000124371 7 1 -0.000082733 0.000052190 -0.000113177 8 1 -0.000124135 0.000140132 -0.000136184 9 16 -0.004315114 -0.003852176 0.009587960 10 8 -0.000626931 0.000912375 -0.003092348 11 8 0.005241149 -0.002497631 -0.003022036 12 6 -0.000558639 0.000628939 -0.001085041 13 6 0.001703330 -0.001296849 0.001174861 14 1 0.000288014 -0.000226121 0.000200584 15 1 0.000146007 -0.000154214 0.000132363 16 6 -0.001063537 0.000865672 -0.001507478 17 6 0.000557749 -0.000882170 0.002301875 18 1 -0.000044735 -0.000112441 0.000148633 19 1 0.000200723 -0.000181307 0.000538967 ------------------------------------------------------------------- Cartesian Forces: Max 0.009587960 RMS 0.001993301 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 = 0.000000999 at pt 33 Maximum DWI gradient std dev = 0.008718515 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30334 NET REACTION COORDINATE UP TO THIS POINT = 3.95968 # 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 -0.165439 -1.285359 1.575330 2 6 0 -0.413483 0.145239 1.244051 3 6 0 0.715247 -1.281795 -0.664871 4 6 0 0.428400 -2.020730 0.621522 5 1 0 -0.476079 -1.656137 2.544983 6 1 0 0.675145 -3.069600 0.690703 7 1 0 1.161224 -1.906484 -1.463609 8 1 0 -0.885192 0.718630 2.060797 9 16 0 -1.558875 0.102136 -0.268876 10 8 0 -0.569882 -0.889485 -1.217388 11 8 0 -1.753780 1.492332 -0.649069 12 6 0 1.456897 0.021473 -0.392852 13 6 0 2.486353 0.420474 -1.140985 14 1 0 2.988511 1.369407 -1.005124 15 1 0 2.901579 -0.166517 -1.948191 16 6 0 0.807848 0.821828 0.674671 17 6 0 1.175653 2.059623 1.017786 18 1 0 0.662743 2.651548 1.761553 19 1 0 2.010861 2.578067 0.568312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489256 0.000000 3 C 2.407099 2.637127 0.000000 4 C 1.342820 2.405770 1.510998 0.000000 5 H 1.083605 2.222903 3.444206 2.156551 0.000000 6 H 2.161634 3.438967 2.243978 1.079721 2.600298 7 H 3.373572 3.744421 1.107752 2.213110 4.337309 8 H 2.183963 1.103794 3.740638 3.361715 2.457911 9 S 2.695905 1.898086 2.691414 3.041156 3.490240 10 O 2.849486 2.674658 1.452837 2.378628 3.840833 11 O 3.896967 2.682342 3.713774 4.326420 4.663406 12 C 2.865925 2.488592 1.523990 2.501470 3.896363 13 C 4.161759 3.764731 2.502243 3.647064 5.164754 14 H 4.863530 4.258044 3.508899 4.548975 5.810384 15 H 4.803499 4.612725 2.769621 4.019719 5.815166 16 C 2.489722 1.507852 2.495632 2.868265 3.359591 17 C 3.646682 2.498283 3.769401 4.167096 4.343665 18 H 4.027381 2.776266 4.621847 4.815056 4.524028 19 H 4.547134 3.500389 4.254161 4.863738 5.293448 6 7 8 9 10 6 H 0.000000 7 H 2.496032 0.000000 8 H 4.320011 4.847730 0.000000 9 S 3.996442 3.586207 2.502257 0.000000 10 O 3.153380 2.022780 3.664963 1.691478 0.000000 11 O 5.339091 4.551118 2.948972 1.454366 2.719863 12 C 3.367485 2.225076 3.462918 3.019397 2.370134 13 C 4.337761 2.697181 4.659144 4.150396 3.326019 14 H 5.285099 3.778975 4.982867 4.777736 4.220167 15 H 4.510948 2.508214 5.585257 4.773669 3.620468 16 C 3.893723 3.484366 2.190521 2.647568 2.899417 17 C 5.163953 4.678412 2.670808 3.600680 4.091471 18 H 5.820515 5.605872 2.494358 3.944328 4.788775 19 H 5.804762 4.996177 3.751286 4.424266 4.676845 11 12 13 14 15 11 O 0.000000 12 C 3.540836 0.000000 13 C 4.401090 1.333674 0.000000 14 H 4.757227 2.130175 1.082172 0.000000 15 H 5.109976 2.131085 1.080995 1.804438 0.000000 16 C 2.960372 1.483724 2.505009 2.806571 3.498562 17 C 3.417866 2.494605 3.010820 2.802680 4.090420 18 H 3.604783 3.491337 4.089984 3.835046 5.168759 19 H 4.102848 2.786913 2.793385 2.211868 3.828695 16 17 18 19 16 C 0.000000 17 C 1.336093 0.000000 18 H 2.133129 1.080111 0.000000 19 H 2.131414 1.080918 1.801845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342275 1.1490205 0.9672070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8377723389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000610 0.000035 0.000463 Rot= 1.000000 -0.000042 0.000076 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301010161256E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000797312 0.001226319 -0.000272998 2 6 -0.000963759 0.000835769 -0.000818302 3 6 -0.001218158 0.001098761 -0.001508066 4 6 0.000865559 0.001597854 -0.000530581 5 1 0.000239413 0.000154256 0.000011748 6 1 0.000263419 0.000241104 0.000015545 7 1 -0.000103755 0.000080653 -0.000119739 8 1 -0.000025167 0.000090389 -0.000036364 9 16 -0.004171147 -0.003036315 0.005990588 10 8 -0.001328245 0.000830056 -0.001666232 11 8 0.003968816 -0.002393312 -0.003105602 12 6 -0.000478098 0.000750727 -0.000990359 13 6 0.001518323 -0.001053244 0.001156217 14 1 0.000238804 -0.000187867 0.000182650 15 1 0.000152932 -0.000134860 0.000147919 16 6 -0.000603921 0.000788796 -0.000940736 17 6 0.000683482 -0.000667188 0.001928655 18 1 0.000039901 -0.000115986 0.000192613 19 1 0.000124289 -0.000105913 0.000363044 ------------------------------------------------------------------- Cartesian Forces: Max 0.005990588 RMS 0.001484409 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008810958 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30355 NET REACTION COORDINATE UP TO THIS POINT = 4.26323 # 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 -0.160198 -1.279637 1.574255 2 6 0 -0.417080 0.149239 1.241165 3 6 0 0.708785 -1.275482 -0.672543 4 6 0 0.432600 -2.012668 0.618206 5 1 0 -0.461102 -1.649254 2.547288 6 1 0 0.689650 -3.058887 0.689774 7 1 0 1.153907 -1.900343 -1.471855 8 1 0 -0.885620 0.723094 2.059954 9 16 0 -1.566963 0.096273 -0.258320 10 8 0 -0.576355 -0.886765 -1.222388 11 8 0 -1.739639 1.483481 -0.662597 12 6 0 1.453810 0.025689 -0.397660 13 6 0 2.494732 0.415245 -1.134702 14 1 0 3.004716 1.359080 -0.993034 15 1 0 2.911739 -0.174855 -1.938757 16 6 0 0.805084 0.825443 0.670578 17 6 0 1.179869 2.056809 1.028002 18 1 0 0.667323 2.644509 1.775401 19 1 0 2.020123 2.574445 0.587346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489505 0.000000 3 C 2.408993 2.638120 0.000000 4 C 1.342675 2.404969 1.511870 0.000000 5 H 1.083492 2.223168 3.446107 2.156880 0.000000 6 H 2.161083 3.438162 2.244283 1.079709 2.600318 7 H 3.375046 3.745566 1.107920 2.213878 4.338757 8 H 2.184736 1.104199 3.742054 3.361657 2.458810 9 S 2.688949 1.890368 2.689298 3.035487 3.484427 10 O 2.854601 2.677268 1.450868 2.381897 3.847744 11 O 3.890110 2.674635 3.688733 4.310700 4.663909 12 C 2.863101 2.490228 1.524359 2.495947 3.891663 13 C 4.154483 3.767512 2.502350 3.635910 5.153267 14 H 4.854944 4.261929 3.509263 4.536580 5.796193 15 H 4.795685 4.614972 2.769058 4.007711 5.802974 16 C 2.485913 1.508809 2.495422 2.862929 3.354012 17 C 3.636762 2.496899 3.770667 4.157762 4.328501 18 H 4.015491 2.772671 4.621739 4.804528 4.506168 19 H 4.536710 3.499866 4.257800 4.854152 5.276124 6 7 8 9 10 6 H 0.000000 7 H 2.496077 0.000000 8 H 4.319982 4.849306 0.000000 9 S 3.993272 3.586402 2.496303 0.000000 10 O 3.158678 2.020738 3.668931 1.696200 0.000000 11 O 5.325735 4.525237 2.952935 1.455198 2.699010 12 C 3.358729 2.225632 3.463982 3.024808 2.373672 13 C 4.319332 2.696931 4.661263 4.167392 3.336839 14 H 5.264010 3.778704 4.985973 4.799452 4.233260 15 H 4.490489 2.507046 5.587122 4.791258 3.631364 16 C 3.886092 3.484481 2.190735 2.649745 2.902301 17 C 5.150248 4.680706 2.666452 3.611566 4.100390 18 H 5.805842 5.606881 2.486853 3.952412 4.796182 19 H 5.789221 5.001437 3.746921 4.441134 4.690075 11 12 13 14 15 11 O 0.000000 12 C 3.520435 0.000000 13 C 4.392483 1.333606 0.000000 14 H 4.757475 2.130190 1.082117 0.000000 15 H 5.100390 2.130905 1.081026 1.804437 0.000000 16 C 2.947199 1.483773 2.506434 2.809049 3.499603 17 C 3.422040 2.496598 3.016767 2.810957 4.096505 18 H 3.617359 3.492703 4.096064 3.844472 5.175054 19 H 4.109546 2.790538 2.802293 2.223541 3.838597 16 17 18 19 16 C 0.000000 17 C 1.335843 0.000000 18 H 2.132748 1.080140 0.000000 19 H 2.131257 1.080811 1.801792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3384504 1.1464718 0.9686745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9252625557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000662 0.000002 0.000486 Rot= 1.000000 -0.000089 0.000065 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308116691829E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000956224 0.000794590 -0.000117606 2 6 -0.000386756 0.000547577 -0.000257115 3 6 -0.001019082 0.001031608 -0.001166070 4 6 0.000631888 0.001166295 -0.000610231 5 1 0.000213183 0.000084632 0.000007456 6 1 0.000160768 0.000153373 -0.000043470 7 1 -0.000098120 0.000094477 -0.000111730 8 1 0.000005397 0.000047561 0.000000731 9 16 -0.003306703 -0.001987328 0.003863713 10 8 -0.001608244 0.000434938 -0.000731928 11 8 0.002687054 -0.002112860 -0.002967412 12 6 -0.000392701 0.000773258 -0.000804871 13 6 0.001230596 -0.000809100 0.001134005 14 1 0.000194196 -0.000164352 0.000174762 15 1 0.000126101 -0.000102833 0.000139930 16 6 -0.000313979 0.000693981 -0.000491404 17 6 0.000737200 -0.000483667 0.001561027 18 1 0.000089911 -0.000102988 0.000188055 19 1 0.000093066 -0.000059163 0.000232158 ------------------------------------------------------------------- Cartesian Forces: Max 0.003863713 RMS 0.001112704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009949565 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30405 NET REACTION COORDINATE UP TO THIS POINT = 4.56728 # 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 -0.153028 -1.274843 1.573394 2 6 0 -0.418780 0.152650 1.239999 3 6 0 0.701961 -1.268365 -0.680281 4 6 0 0.436814 -2.005360 0.613687 5 1 0 -0.443927 -1.644346 2.549415 6 1 0 0.701546 -3.049649 0.685263 7 1 0 1.145757 -1.892078 -1.481440 8 1 0 -0.884797 0.725898 2.060878 9 16 0 -1.574841 0.091487 -0.249250 10 8 0 -0.585337 -0.885540 -1.224867 11 8 0 -1.727925 1.473934 -0.678750 12 6 0 1.450233 0.030763 -0.402297 13 6 0 2.503434 0.410234 -1.126990 14 1 0 3.022042 1.348219 -0.978198 15 1 0 2.922280 -0.182745 -1.927991 16 6 0 0.803150 0.829400 0.667901 17 6 0 1.185533 2.054314 1.038588 18 1 0 0.675957 2.637272 1.791716 19 1 0 2.028959 2.571554 0.603726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489804 0.000000 3 C 2.410414 2.638716 0.000000 4 C 1.342611 2.404437 1.512553 0.000000 5 H 1.083407 2.223601 3.447514 2.157099 0.000000 6 H 2.160788 3.437671 2.244478 1.079697 2.600393 7 H 3.376363 3.746321 1.108074 2.214721 4.340075 8 H 2.185427 1.104367 3.742838 3.361664 2.459897 9 S 2.685226 1.886287 2.686785 3.031201 3.482041 10 O 2.858095 2.679765 1.449229 2.383080 3.852400 11 O 3.886930 2.672311 3.663953 4.296739 4.668337 12 C 2.859791 2.491025 1.524769 2.490991 3.886700 13 C 4.145883 3.769393 2.502508 3.624357 5.140446 14 H 4.844807 4.264862 3.509708 4.523715 5.780350 15 H 4.786428 4.616421 2.768604 3.994946 5.789196 16 C 2.482344 1.509437 2.495686 2.858846 3.348838 17 C 3.627817 2.496140 3.772075 4.149949 4.314838 18 H 4.004938 2.770593 4.622277 4.795724 4.490045 19 H 4.527261 3.499623 4.260818 4.845942 5.260673 6 7 8 9 10 6 H 0.000000 7 H 2.496376 0.000000 8 H 4.320133 4.850254 0.000000 9 S 3.990236 3.585314 2.493056 0.000000 10 O 3.160385 2.018820 3.671856 1.698684 0.000000 11 O 5.312782 4.498043 2.962429 1.455701 2.677847 12 C 3.351456 2.225887 3.464507 3.029552 2.379028 13 C 4.301378 2.696213 4.662859 4.183821 3.350987 14 H 5.243382 3.777993 4.988653 4.821004 4.250142 15 H 4.469888 2.505447 5.588430 4.808064 3.645776 16 C 3.880418 3.484751 2.190950 2.653398 2.907143 17 C 5.139020 4.682536 2.663838 3.623657 4.111198 18 H 5.793614 5.607966 2.482288 3.963920 4.806333 19 H 5.776382 5.005194 3.744290 4.457093 4.704230 11 12 13 14 15 11 O 0.000000 12 C 3.501407 0.000000 13 C 4.385975 1.333570 0.000000 14 H 4.761057 2.130244 1.082086 0.000000 15 H 5.092111 2.130787 1.081046 1.804414 0.000000 16 C 2.938576 1.483867 2.507648 2.811103 3.500544 17 C 3.431374 2.498195 3.021521 2.817581 4.101380 18 H 3.638023 3.493864 4.101002 3.852039 5.180221 19 H 4.118700 2.793317 2.809236 2.232766 3.846268 16 17 18 19 16 C 0.000000 17 C 1.335680 0.000000 18 H 2.132497 1.080143 0.000000 19 H 2.131156 1.080745 1.801736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423324 1.1432507 0.9695512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9747219744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000715 -0.000020 0.000493 Rot= 1.000000 -0.000126 0.000055 0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313599020441E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-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 0.000922744 0.000506935 -0.000113452 2 6 -0.000131447 0.000361259 -0.000075256 3 6 -0.000806666 0.000846220 -0.000901999 4 6 0.000508432 0.000803762 -0.000584248 5 1 0.000184089 0.000052461 -0.000004782 6 1 0.000107826 0.000098443 -0.000060499 7 1 -0.000081365 0.000090905 -0.000095929 8 1 0.000012779 0.000020457 0.000012991 9 16 -0.002375269 -0.001052489 0.002574958 10 8 -0.001551662 0.000038149 -0.000201529 11 8 0.001620164 -0.001734166 -0.002607154 12 6 -0.000303247 0.000680766 -0.000609497 13 6 0.000907607 -0.000590941 0.001063798 14 1 0.000142420 -0.000144771 0.000162799 15 1 0.000094168 -0.000069934 0.000120276 16 6 -0.000147531 0.000582792 -0.000217872 17 6 0.000713281 -0.000363846 0.001228841 18 1 0.000105286 -0.000086289 0.000153733 19 1 0.000078390 -0.000039712 0.000154822 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607154 RMS 0.000827258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012705937 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30437 NET REACTION COORDINATE UP TO THIS POINT = 4.87165 # 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 -0.144636 -1.270754 1.572118 2 6 0 -0.419371 0.155713 1.239481 3 6 0 0.695115 -1.261099 -0.688097 4 6 0 0.441521 -1.998883 0.608380 5 1 0 -0.425430 -1.640537 2.550909 6 1 0 0.712625 -3.041585 0.678820 7 1 0 1.137480 -1.882548 -1.491981 8 1 0 -0.883340 0.727329 2.062738 9 16 0 -1.582117 0.088125 -0.241202 10 8 0 -0.595993 -0.886256 -1.225272 11 8 0 -1.719239 1.464206 -0.696736 12 6 0 1.446294 0.036148 -0.406582 13 6 0 2.511995 0.405590 -1.117997 14 1 0 3.039497 1.337194 -0.960714 15 1 0 2.932728 -0.189587 -1.916387 16 6 0 0.801874 0.833520 0.666311 17 6 0 1.192523 2.051876 1.049432 18 1 0 0.687458 2.630113 1.809174 19 1 0 2.038425 2.568509 0.618750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490280 0.000000 3 C 2.411192 2.639128 0.000000 4 C 1.342589 2.404519 1.513106 0.000000 5 H 1.083336 2.224049 3.448298 2.157183 0.000000 6 H 2.160723 3.437801 2.244750 1.079670 2.600543 7 H 3.377398 3.746890 1.108204 2.215719 4.341223 8 H 2.186030 1.104429 3.743322 3.361941 2.460647 9 S 2.683475 1.883871 2.684382 3.028615 3.481679 10 O 2.859537 2.681772 1.447765 2.382573 3.854553 11 O 3.886782 2.674088 3.640943 4.285464 4.675529 12 C 2.855574 2.490889 1.525245 2.486176 3.880899 13 C 4.135763 3.770020 2.502742 3.612303 5.126010 14 H 4.832736 4.266208 3.510210 4.510094 5.762300 15 H 4.775852 4.616851 2.768348 3.981723 5.774013 16 C 2.478777 1.509764 2.496647 2.855822 3.343493 17 C 3.619539 2.495948 3.773887 4.143330 4.301874 18 H 3.995665 2.769888 4.623630 4.788528 4.475170 19 H 4.518252 3.499665 4.263593 4.838521 5.245940 6 7 8 9 10 6 H 0.000000 7 H 2.497247 0.000000 8 H 4.320538 4.850897 0.000000 9 S 3.988405 3.583882 2.490986 0.000000 10 O 3.159666 2.017092 3.673858 1.700074 0.000000 11 O 5.301724 4.471468 2.975972 1.455991 2.658140 12 C 3.344968 2.225950 3.464458 3.033369 2.385796 13 C 4.283608 2.695316 4.663571 4.198965 3.367487 14 H 5.222654 3.777123 4.990175 4.841197 4.269720 15 H 4.449478 2.503828 5.588966 4.823608 3.662631 16 C 3.876153 3.485381 2.191171 2.657557 2.913717 17 C 5.129425 4.684176 2.662784 3.636025 4.123795 18 H 5.783295 5.609301 2.480380 3.977024 4.818710 19 H 5.764938 5.007874 3.743227 4.472152 4.719743 11 12 13 14 15 11 O 0.000000 12 C 3.484844 0.000000 13 C 4.381949 1.333536 0.000000 14 H 4.767744 2.130277 1.082074 0.000000 15 H 5.085605 2.130717 1.081054 1.804376 0.000000 16 C 2.934565 1.483974 2.508265 2.812091 3.501088 17 C 3.445695 2.499507 3.024734 2.821838 4.104699 18 H 3.664848 3.494862 4.104360 3.856943 5.183797 19 H 4.131589 2.795492 2.814033 2.238971 3.851466 16 17 18 19 16 C 0.000000 17 C 1.335582 0.000000 18 H 2.132363 1.080119 0.000000 19 H 2.131081 1.080716 1.801670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459955 1.1396177 0.9698102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9919781026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000763 -0.000033 0.000501 Rot= 1.000000 -0.000152 0.000050 0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317750023197E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757879 0.000325766 -0.000136259 2 6 -0.000027099 0.000244507 -0.000032972 3 6 -0.000589740 0.000622469 -0.000667803 4 6 0.000433748 0.000539608 -0.000480115 5 1 0.000143305 0.000035957 -0.000016088 6 1 0.000079416 0.000066594 -0.000053933 7 1 -0.000063325 0.000076260 -0.000074593 8 1 0.000013077 0.000006663 0.000013200 9 16 -0.001618992 -0.000397026 0.001679831 10 8 -0.001285015 -0.000199411 0.000070716 11 8 0.000842867 -0.001334642 -0.002069614 12 6 -0.000197790 0.000535058 -0.000449515 13 6 0.000612151 -0.000408087 0.000911595 14 1 0.000089558 -0.000123387 0.000138330 15 1 0.000067118 -0.000042958 0.000095794 16 6 -0.000048527 0.000461054 -0.000078101 17 6 0.000627392 -0.000303177 0.000928834 18 1 0.000098080 -0.000071690 0.000112329 19 1 0.000065896 -0.000033558 0.000108363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069614 RMS 0.000597456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017033623 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 = 0.30461 NET REACTION COORDINATE UP TO THIS POINT = 5.17626 # 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 -0.135721 -1.267028 1.570236 2 6 0 -0.419404 0.158677 1.238968 3 6 0 0.688535 -1.254017 -0.695869 4 6 0 0.447062 -1.992958 0.602795 5 1 0 -0.406775 -1.637191 2.551555 6 1 0 0.724234 -3.034105 0.671859 7 1 0 1.129327 -1.872480 -1.503048 8 1 0 -0.881587 0.727986 2.064850 9 16 0 -1.588886 0.086072 -0.234033 10 8 0 -0.607560 -0.888716 -1.224002 11 8 0 -1.713675 1.454582 -0.715676 12 6 0 1.442246 0.041532 -0.410621 13 6 0 2.520295 0.401340 -1.108159 14 1 0 3.056421 1.326344 -0.941347 15 1 0 2.943143 -0.195320 -1.904316 16 6 0 0.801145 0.837608 0.665370 17 6 0 1.200833 2.049068 1.060646 18 1 0 0.701125 2.622705 1.827328 19 1 0 2.049244 2.564609 0.633627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490922 0.000000 3 C 2.411389 2.639475 0.000000 4 C 1.342591 2.405205 1.513563 0.000000 5 H 1.083272 2.224452 3.448521 2.157145 0.000000 6 H 2.160824 3.438514 2.245144 1.079621 2.600732 7 H 3.378163 3.747375 1.108301 2.216884 4.342209 8 H 2.186559 1.104448 3.743686 3.362506 2.460973 9 S 2.682900 1.882204 2.682495 3.027826 3.482316 10 O 2.858936 2.683032 1.446455 2.380917 3.854265 11 O 3.888766 2.678646 3.620430 4.276995 4.684213 12 C 2.850632 2.490102 1.525743 2.481240 3.874465 13 C 4.124521 3.769579 2.503105 3.599767 5.110466 14 H 4.819066 4.265979 3.510755 4.495653 5.742528 15 H 4.764501 4.616522 2.768472 3.968315 5.758101 16 C 2.475074 1.509868 2.498109 2.853313 3.337873 17 C 3.611447 2.496106 3.775998 4.137121 4.289023 18 H 3.987033 2.770052 4.625544 4.782089 4.460792 19 H 4.509185 3.499881 4.266262 4.831082 5.231214 6 7 8 9 10 6 H 0.000000 7 H 2.498738 0.000000 8 H 4.321158 4.851401 0.000000 9 S 3.988317 3.582598 2.489415 0.000000 10 O 3.157635 2.015548 3.674964 1.700956 0.000000 11 O 5.293106 4.446567 2.991929 1.456150 2.640631 12 C 3.338689 2.225928 3.464011 3.036598 2.393461 13 C 4.265746 2.694622 4.663420 4.212940 3.385431 14 H 5.201446 3.776463 4.990307 4.859779 4.290821 15 H 4.429327 2.502760 5.588858 4.838214 3.681184 16 C 3.872482 3.486304 2.191381 2.661951 2.921365 17 C 5.120249 4.685742 2.662735 3.648573 4.137690 18 H 5.773659 5.610833 2.480193 3.990974 4.832531 19 H 5.753495 5.009929 3.743174 4.486867 4.736544 11 12 13 14 15 11 O 0.000000 12 C 3.471254 0.000000 13 C 4.380624 1.333496 0.000000 14 H 4.777152 2.130252 1.082076 0.000000 15 H 5.081436 2.130708 1.081050 1.804329 0.000000 16 C 2.934667 1.484084 2.508229 2.811880 3.501197 17 C 3.464548 2.500622 3.026500 2.823741 4.106570 18 H 3.696301 3.495731 4.106206 3.859214 5.185854 19 H 4.148775 2.797288 2.816991 2.242376 3.854533 16 17 18 19 16 C 0.000000 17 C 1.335526 0.000000 18 H 2.132305 1.080079 0.000000 19 H 2.131030 1.080707 1.801589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496329 1.1355970 0.9694761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9825723826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000807 -0.000042 0.000514 Rot= 1.000000 -0.000170 0.000049 0.000074 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320720660528E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000527465 0.000212573 -0.000127254 2 6 0.000001672 0.000164127 -0.000038059 3 6 -0.000384566 0.000409321 -0.000441963 4 6 0.000347973 0.000352093 -0.000333261 5 1 0.000097186 0.000026744 -0.000020962 6 1 0.000058252 0.000047133 -0.000037657 7 1 -0.000046091 0.000056289 -0.000049287 8 1 0.000009761 0.000001904 0.000007101 9 16 -0.001040600 -0.000031680 0.000978363 10 8 -0.000902925 -0.000261470 0.000172087 11 8 0.000331069 -0.000952352 -0.001422743 12 6 -0.000080111 0.000383747 -0.000324896 13 6 0.000357855 -0.000261739 0.000682847 14 1 0.000042233 -0.000099837 0.000101191 15 1 0.000043328 -0.000023740 0.000068972 16 6 0.000012031 0.000345090 -0.000015095 17 6 0.000495087 -0.000276193 0.000652763 18 1 0.000079264 -0.000060171 0.000072194 19 1 0.000051117 -0.000031839 0.000075659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422743 RMS 0.000399521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024182991 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 = 0.30477 NET REACTION COORDINATE UP TO THIS POINT = 5.48103 # 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 -0.126857 -1.263155 1.567890 2 6 0 -0.419340 0.161872 1.237949 3 6 0 0.682458 -1.247205 -0.703349 4 6 0 0.453515 -1.987111 0.597497 5 1 0 -0.388867 -1.633520 2.551519 6 1 0 0.737063 -3.026537 0.665557 7 1 0 1.121467 -1.862451 -1.514039 8 1 0 -0.879962 0.728710 2.066407 9 16 0 -1.595419 0.084895 -0.227863 10 8 0 -0.619296 -0.892430 -1.221505 11 8 0 -1.711419 1.445118 -0.734726 12 6 0 1.438375 0.046846 -0.414622 13 6 0 2.528317 0.397441 -1.098159 14 1 0 3.072508 1.315876 -0.921403 15 1 0 2.953489 -0.200248 -1.892286 16 6 0 0.800957 0.841545 0.664721 17 6 0 1.210883 2.045307 1.072733 18 1 0 0.717111 2.614342 1.846594 19 1 0 2.062423 2.559009 0.649737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491680 0.000000 3 C 2.411177 2.639715 0.000000 4 C 1.342612 2.406280 1.513961 0.000000 5 H 1.083211 2.224821 3.448354 2.157043 0.000000 6 H 2.161036 3.439600 2.245642 1.079554 2.600974 7 H 3.378721 3.747720 1.108366 2.218171 4.343072 8 H 2.187056 1.104455 3.743921 3.363264 2.461024 9 S 2.683029 1.880875 2.681287 3.028624 3.483344 10 O 2.856686 2.683365 1.445307 2.378659 3.852015 11 O 3.891995 2.684704 3.602809 4.271061 4.693247 12 C 2.845419 2.489042 1.526218 2.476149 3.867872 13 C 4.112827 3.768498 2.503584 3.586941 5.094597 14 H 4.804573 4.264685 3.511307 4.480615 5.721997 15 H 4.753011 4.615786 2.768984 3.954967 5.742213 16 C 2.471096 1.509858 2.499707 2.850707 3.331911 17 C 3.602867 2.496448 3.778140 4.130358 4.275486 18 H 3.978058 2.770665 4.627630 4.775259 4.445722 19 H 4.499432 3.500201 4.268772 4.822709 5.215640 6 7 8 9 10 6 H 0.000000 7 H 2.500700 0.000000 8 H 4.321924 4.851745 0.000000 9 S 3.989948 3.581603 2.487982 0.000000 10 O 3.155174 2.014143 3.675107 1.701560 0.000000 11 O 5.286923 4.424092 3.008473 1.456219 2.625608 12 C 3.332312 2.225885 3.463399 3.039776 2.401522 13 C 4.247695 2.694308 4.662681 4.226145 3.403887 14 H 5.179701 3.776182 4.989369 4.877075 4.312319 15 H 4.409423 2.502458 5.588342 4.852234 3.700521 16 C 3.868610 3.487308 2.191562 2.666804 2.929443 17 C 5.110176 4.687213 2.663166 3.661981 4.152515 18 H 5.763225 5.612401 2.480841 4.006154 4.847336 19 H 5.740658 5.011650 3.743605 4.502359 4.754534 11 12 13 14 15 11 O 0.000000 12 C 3.461046 0.000000 13 C 4.382359 1.333459 0.000000 14 H 4.789313 2.130178 1.082086 0.000000 15 H 5.080210 2.130754 1.081037 1.804276 0.000000 16 C 2.938501 1.484194 2.507738 2.810824 3.501002 17 C 3.488121 2.501565 3.027188 2.823880 4.107375 18 H 3.732031 3.496478 4.106908 3.859498 5.186765 19 H 4.171256 2.798797 2.818613 2.243688 3.856084 16 17 18 19 16 C 0.000000 17 C 1.335499 0.000000 18 H 2.132291 1.080034 0.000000 19 H 2.131010 1.080710 1.801497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534652 1.1309986 0.9685919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9492230107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000854 -0.000051 0.000539 Rot= 1.000000 -0.000181 0.000050 0.000081 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322588464826E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279140 0.000136800 -0.000079919 2 6 -0.000000798 0.000104053 -0.000046801 3 6 -0.000201147 0.000217622 -0.000224845 4 6 0.000219518 0.000207330 -0.000174908 5 1 0.000052098 0.000021101 -0.000019661 6 1 0.000034698 0.000033185 -0.000019628 7 1 -0.000028711 0.000033873 -0.000022464 8 1 0.000004463 0.000002443 -0.000000472 9 16 -0.000566261 0.000105318 0.000409400 10 8 -0.000470092 -0.000194011 0.000147618 11 8 0.000027782 -0.000596877 -0.000743735 12 6 0.000031759 0.000242256 -0.000215197 13 6 0.000131217 -0.000143031 0.000405296 14 1 0.000002281 -0.000074332 0.000055846 15 1 0.000019795 -0.000010625 0.000040603 16 6 0.000053566 0.000254846 0.000019336 17 6 0.000324351 -0.000258177 0.000387991 18 1 0.000054627 -0.000050594 0.000033250 19 1 0.000031714 -0.000031179 0.000048290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743735 RMS 0.000221445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039930038 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30467 NET REACTION COORDINATE UP TO THIS POINT = 5.78570 # 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 -0.119203 -1.257958 1.565685 2 6 0 -0.419694 0.166227 1.235705 3 6 0 0.677477 -1.240915 -0.709654 4 6 0 0.460153 -1.980653 0.593705 5 1 0 -0.373559 -1.627707 2.551474 6 1 0 0.750252 -3.018183 0.661928 7 1 0 1.114862 -1.853701 -1.523134 8 1 0 -0.879372 0.731459 2.065804 9 16 0 -1.601775 0.083691 -0.223482 10 8 0 -0.629541 -0.896569 -1.218789 11 8 0 -1.714377 1.435598 -0.752722 12 6 0 1.435161 0.052059 -0.418659 13 6 0 2.535216 0.394366 -1.089993 14 1 0 3.086342 1.306924 -0.904522 15 1 0 2.962263 -0.204211 -1.882423 16 6 0 0.801853 0.845208 0.664387 17 6 0 1.224776 2.039259 1.087454 18 1 0 0.737700 2.603546 1.868941 19 1 0 2.081283 2.549455 0.670239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492476 0.000000 3 C 2.410842 2.639745 0.000000 4 C 1.342642 2.407362 1.514328 0.000000 5 H 1.083139 2.225214 3.448078 2.156967 0.000000 6 H 2.161278 3.440707 2.246156 1.079481 2.601299 7 H 3.379147 3.747821 1.108405 2.219408 4.343835 8 H 2.187637 1.104471 3.743956 3.364068 2.461175 9 S 2.683125 1.879722 2.680659 3.029994 3.483931 10 O 2.853829 2.682929 1.444329 2.376511 3.849021 11 O 3.895489 2.690975 3.589783 4.267578 4.700993 12 C 2.840741 2.488059 1.526612 2.471324 3.861964 13 C 4.102285 3.767282 2.503996 3.575115 5.080358 14 H 4.791248 4.263103 3.511707 4.466511 5.703234 15 H 4.742917 4.614930 2.769547 3.943034 5.728306 16 C 2.466574 1.509833 2.501073 2.847323 3.325357 17 C 3.592578 2.496899 3.780036 4.121666 4.259655 18 H 3.967047 2.771475 4.629542 4.766356 4.427669 19 H 4.487801 3.500630 4.271028 4.812047 5.197497 6 7 8 9 10 6 H 0.000000 7 H 2.502691 0.000000 8 H 4.322772 4.851855 0.000000 9 S 3.992193 3.580880 2.486423 0.000000 10 O 3.153121 2.012876 3.674431 1.701995 0.000000 11 O 5.283162 4.406542 3.022769 1.456168 2.614018 12 C 3.326132 2.225843 3.462831 3.043366 2.408962 13 C 4.230936 2.694220 4.661770 4.238167 3.420349 14 H 5.159228 3.776104 4.988073 4.892705 4.331504 15 H 4.391487 2.502558 5.587677 4.864712 3.717637 16 C 3.863736 3.488170 2.191672 2.673135 2.937520 17 C 5.097447 4.688538 2.663634 3.678613 4.168493 18 H 5.749859 5.613864 2.481609 4.025053 4.863561 19 H 5.724536 5.013246 3.744087 4.521465 4.774104 11 12 13 14 15 11 O 0.000000 12 C 3.456207 0.000000 13 C 4.388275 1.333411 0.000000 14 H 4.804842 2.130058 1.082082 0.000000 15 H 5.082928 2.130803 1.081022 1.804222 0.000000 16 C 2.947570 1.484301 2.507121 2.809545 3.500698 17 C 3.519840 2.502319 3.027243 2.823067 4.107577 18 H 3.774904 3.497092 4.106925 3.858684 5.186994 19 H 4.203871 2.800028 2.819375 2.243634 3.856797 16 17 18 19 16 C 0.000000 17 C 1.335518 0.000000 18 H 2.132327 1.079993 0.000000 19 H 2.131064 1.080728 1.801396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576270 1.1251766 0.9672249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8827141715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000900 -0.000048 0.000589 Rot= 1.000000 -0.000182 0.000045 0.000106 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323429625978E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049523 0.000065070 -0.000012855 2 6 -0.000001046 0.000053606 -0.000031261 3 6 -0.000049176 0.000050913 -0.000033475 4 6 0.000051905 0.000073433 -0.000034887 5 1 0.000012126 0.000014255 -0.000013284 6 1 0.000006637 0.000019076 -0.000004824 7 1 -0.000009895 0.000010512 0.000000092 8 1 -0.000000418 0.000004392 -0.000004249 9 16 -0.000146056 0.000099367 0.000005334 10 8 -0.000066134 -0.000058870 0.000045697 11 8 -0.000087504 -0.000266120 -0.000147475 12 6 0.000091714 0.000109599 -0.000090727 13 6 -0.000051706 -0.000032017 0.000110984 14 1 -0.000023602 -0.000040502 0.000010212 15 1 -0.000001653 -0.000000291 0.000010951 16 6 0.000095490 0.000227553 0.000067033 17 6 0.000103657 -0.000251820 0.000108628 18 1 0.000026103 -0.000043787 -0.000007535 19 1 0.000000035 -0.000034368 0.000021642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266120 RMS 0.000080729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.103744464 at pt 149 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30110 NET REACTION COORDINATE UP TO THIS POINT = 6.08680 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001285 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 -0.170203 -1.276724 1.604889 2 6 0 -0.209535 0.097150 1.488567 3 6 0 0.975866 -1.399053 -0.506257 4 6 0 0.446434 -2.054358 0.590639 5 1 0 -0.710828 -1.784588 2.404342 6 1 0 0.364204 -3.136039 0.613502 7 1 0 1.260492 -1.942848 -1.408477 8 1 0 -0.767564 0.702424 2.203846 9 16 0 -1.575685 0.125967 -0.427634 10 8 0 -0.765821 -0.806057 -1.205594 11 8 0 -1.838109 1.513626 -0.615167 12 6 0 1.468785 -0.003304 -0.372065 13 6 0 2.452442 0.449861 -1.161900 14 1 0 2.866962 1.445719 -1.086587 15 1 0 2.911154 -0.141916 -1.941079 16 6 0 0.824280 0.802113 0.699049 17 6 0 1.163375 2.070757 0.973613 18 1 0 0.694748 2.654974 1.751888 19 1 0 1.924225 2.616793 0.436145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379350 0.000000 3 C 2.405280 2.761000 0.000000 4 C 1.419034 2.421891 1.383078 0.000000 5 H 1.090563 2.151947 3.386024 2.168306 0.000000 6 H 2.173820 3.398298 2.155252 1.085043 2.487815 7 H 3.401614 3.836070 1.091204 2.161385 4.295199 8 H 2.152352 1.090586 3.847131 3.417028 2.495726 9 S 2.841492 2.353514 2.973598 3.143193 3.523959 10 O 2.911203 2.895469 1.968297 2.500853 3.740613 11 O 3.936574 3.014027 4.051422 4.404953 4.611552 12 C 2.866396 2.507748 1.486301 2.485724 3.953748 13 C 4.185030 3.772996 2.455326 3.656032 5.264705 14 H 4.886728 4.232599 3.464932 4.574121 5.951643 15 H 4.832849 4.643094 2.717434 4.017695 5.890654 16 C 2.476107 1.479556 2.514134 2.883392 3.457688 17 C 3.658219 2.458695 3.776870 4.204432 4.519215 18 H 4.028399 2.725716 4.649019 4.856745 4.702239 19 H 4.572971 3.465418 4.232555 4.901774 5.494494 6 7 8 9 10 6 H 0.000000 7 H 2.513053 0.000000 8 H 4.306263 4.915216 0.000000 9 S 3.935457 3.644989 2.812481 0.000000 10 O 3.164630 2.332252 3.728244 1.459373 0.000000 11 O 5.289537 4.709340 3.122651 1.424652 2.622849 12 C 3.464891 2.208929 3.483479 3.047720 2.516475 13 C 4.513476 2.684511 4.664812 4.107294 3.454918 14 H 5.490593 3.763874 4.958752 4.681141 4.275719 15 H 4.688029 2.500342 5.605915 4.742784 3.808171 16 C 3.965859 3.488088 2.192788 2.736133 2.956738 17 C 5.280064 4.668276 2.667271 3.639800 4.092285 18 H 5.911093 5.607846 2.480942 4.037457 4.781077 19 H 5.963238 4.963214 3.746372 4.381746 4.652693 11 12 13 14 15 11 O 0.000000 12 C 3.646330 0.000000 13 C 4.454138 1.340440 0.000000 14 H 4.729117 2.136612 1.081311 0.000000 15 H 5.201381 2.135754 1.080618 1.803522 0.000000 16 C 3.053151 1.487067 2.497623 2.788418 3.495212 17 C 3.441441 2.491155 2.974796 2.745416 4.055376 18 H 3.649793 3.489520 4.054895 3.773295 5.135470 19 H 4.059235 2.779485 2.743785 2.139832 3.773022 16 17 18 19 16 C 0.000000 17 C 1.341576 0.000000 18 H 2.135027 1.080108 0.000000 19 H 2.138238 1.079778 1.801181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931543 1.0958623 0.9333516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2219454673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= -0.010000 -0.000688 -0.005710 Rot= 1.000000 0.000136 -0.000189 0.000392 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917619659919E-02 A.U. after 19 cycles NFock= 18 Conv=0.45D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.72D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120382 -0.000053053 0.000397862 2 6 0.002211969 0.000029553 0.002516303 3 6 0.004094304 -0.001288660 0.001787013 4 6 0.000356703 -0.000391700 0.000031164 5 1 -0.000107306 -0.000003764 -0.000158923 6 1 -0.000175269 0.000069220 -0.000054983 7 1 0.000368418 -0.000109902 0.000152469 8 1 0.000141718 0.000001144 0.000144020 9 16 -0.002272247 0.001000532 -0.002724745 10 8 -0.004023186 0.000942324 -0.002279541 11 8 -0.000604608 0.000220290 0.000125915 12 6 0.000422229 -0.000422159 0.000261742 13 6 -0.000223658 0.000200810 -0.000057185 14 1 -0.000115127 0.000046645 -0.000090477 15 1 0.000031625 0.000006547 0.000038017 16 6 0.000184755 -0.000200630 0.000164905 17 6 -0.000129539 -0.000053448 -0.000194934 18 1 0.000014954 -0.000008533 0.000004931 19 1 -0.000055354 0.000014784 -0.000063552 ------------------------------------------------------------------- Cartesian Forces: Max 0.004094304 RMS 0.001112824 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 = 0.000006695 at pt 18 Maximum DWI gradient std dev = 0.039213108 at pt 21 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 = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.30500 # 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 -0.171198 -1.274437 1.607529 2 6 0 -0.196265 0.094909 1.503630 3 6 0 0.999426 -1.408100 -0.493661 4 6 0 0.449661 -2.055804 0.588495 5 1 0 -0.721202 -1.787439 2.397084 6 1 0 0.351362 -3.136545 0.610126 7 1 0 1.282242 -1.948711 -1.397924 8 1 0 -0.758568 0.702810 2.213412 9 16 0 -1.580318 0.127501 -0.434234 10 8 0 -0.784548 -0.800740 -1.214862 11 8 0 -1.840911 1.514916 -0.614628 12 6 0 1.471073 -0.005577 -0.370095 13 6 0 2.451383 0.451315 -1.162531 14 1 0 2.859246 1.450080 -1.092771 15 1 0 2.913315 -0.141221 -1.939227 16 6 0 0.825778 0.800788 0.700042 17 6 0 1.162709 2.070692 0.972317 18 1 0 0.695592 2.654670 1.751779 19 1 0 1.920392 2.618049 0.431423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373510 0.000000 3 C 2.408988 2.770899 0.000000 4 C 1.426334 2.424924 1.375800 0.000000 5 H 1.090446 2.148733 3.385390 2.171159 0.000000 6 H 2.176082 3.397137 2.150780 1.085418 2.482680 7 H 3.405860 3.844657 1.090843 2.156507 4.294401 8 H 2.149791 1.090651 3.856777 3.422006 2.497293 9 S 2.849534 2.381592 3.002779 3.151763 3.524406 10 O 2.926855 2.922064 2.017816 2.520030 3.744828 11 O 3.937818 3.034517 4.077520 4.409565 4.607570 12 C 2.866715 2.510171 1.484853 2.483065 3.954539 13 C 4.186810 3.774319 2.452140 3.654946 5.267654 14 H 4.888579 4.232486 3.462233 4.574274 5.956528 15 H 4.835067 4.645267 2.712492 4.015545 5.892651 16 C 2.474682 1.479388 2.516797 2.883405 3.460060 17 C 3.656868 2.456180 3.778590 4.205202 4.523743 18 H 4.026165 2.722015 4.651926 4.858217 4.707022 19 H 4.572682 3.463539 4.232474 4.902308 5.500015 6 7 8 9 10 6 H 0.000000 7 H 2.511922 0.000000 8 H 4.306173 4.923132 0.000000 9 S 3.933964 3.665188 2.831304 0.000000 10 O 3.174407 2.371280 3.743581 1.450607 0.000000 11 O 5.286036 4.729096 3.135090 1.423155 2.615042 12 C 3.466634 2.206323 3.485344 3.054964 2.536482 13 C 4.519418 2.680005 4.665193 4.109730 3.470105 14 H 5.497861 3.759234 4.957605 4.678954 4.284662 15 H 4.694120 2.494078 5.607096 4.746572 3.825422 16 C 3.966831 3.488491 2.193180 2.743937 2.970673 17 C 5.282498 4.667755 2.665093 3.643977 4.101302 18 H 5.912701 5.608556 2.477386 4.042895 4.788698 19 H 5.967340 4.960751 3.744390 4.382597 4.659943 11 12 13 14 15 11 O 0.000000 12 C 3.652524 0.000000 13 C 4.455921 1.340788 0.000000 14 H 4.724860 2.137340 1.081088 0.000000 15 H 5.205767 2.135565 1.080619 1.803233 0.000000 16 C 3.057705 1.487220 2.496779 2.787608 3.494415 17 C 3.442239 2.491596 2.973321 2.743718 4.053920 18 H 3.651406 3.490076 4.053490 3.771459 5.134085 19 H 4.056910 2.779880 2.741784 2.137468 3.770869 16 17 18 19 16 C 0.000000 17 C 1.341757 0.000000 18 H 2.135410 1.080180 0.000000 19 H 2.138405 1.079931 1.801337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900926 1.0894001 0.9297005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8261912742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= -0.000012 -0.000031 -0.000004 Rot= 1.000000 0.000009 0.000028 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827759080522E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166361 0.000109572 0.000587903 2 6 0.003548049 -0.000276376 0.003937345 3 6 0.006250110 -0.002116505 0.003074562 4 6 0.000614752 -0.000482318 -0.000071275 5 1 -0.000193609 -0.000033203 -0.000194225 6 1 -0.000264017 0.000050147 -0.000076354 7 1 0.000584795 -0.000175537 0.000251510 8 1 0.000244778 0.000004343 0.000249932 9 16 -0.003616059 0.001434867 -0.004568090 10 8 -0.006456068 0.001534639 -0.003604189 11 8 -0.001042534 0.000500991 0.000229289 12 6 0.000790119 -0.000662953 0.000567928 13 6 -0.000337328 0.000402883 -0.000157571 14 1 -0.000196812 0.000087439 -0.000151653 15 1 0.000051676 0.000020715 0.000049451 16 6 0.000457092 -0.000385357 0.000373192 17 6 -0.000189364 -0.000032631 -0.000380883 18 1 0.000022109 -0.000009552 -0.000003336 19 1 -0.000101329 0.000028837 -0.000113538 ------------------------------------------------------------------- Cartesian Forces: Max 0.006456068 RMS 0.001775872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005547 at pt 14 Maximum DWI gradient std dev = 0.025480427 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30498 NET REACTION COORDINATE UP TO THIS POINT = 0.60998 # 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 -0.172056 -1.272911 1.610041 2 6 0 -0.182822 0.092792 1.518414 3 6 0 1.022416 -1.416561 -0.481262 4 6 0 0.452509 -2.057358 0.587163 5 1 0 -0.730851 -1.790053 2.390528 6 1 0 0.339801 -3.137088 0.607102 7 1 0 1.307069 -1.955569 -1.385649 8 1 0 -0.747445 0.702805 2.224624 9 16 0 -1.585392 0.129330 -0.440911 10 8 0 -0.802946 -0.796261 -1.224929 11 8 0 -1.844003 1.516642 -0.613947 12 6 0 1.474136 -0.008028 -0.367580 13 6 0 2.450226 0.453017 -1.163322 14 1 0 2.850497 1.455053 -1.099716 15 1 0 2.915622 -0.140138 -1.937477 16 6 0 0.827909 0.799204 0.701590 17 6 0 1.162026 2.070704 0.970755 18 1 0 0.696442 2.654475 1.751376 19 1 0 1.915845 2.619642 0.425834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368816 0.000000 3 C 2.412663 2.780188 0.000000 4 C 1.432381 2.427760 1.370018 0.000000 5 H 1.090343 2.146165 3.385353 2.173457 0.000000 6 H 2.177851 3.396431 2.147257 1.085779 2.478186 7 H 3.409984 3.853458 1.090630 2.152353 4.294186 8 H 2.147613 1.090710 3.865998 3.426320 2.498428 9 S 2.858356 2.409874 3.031842 3.160946 3.525807 10 O 2.943174 2.949729 2.066339 2.539727 3.750247 11 O 3.939941 3.055133 4.103369 4.414760 4.604368 12 C 2.867204 2.512498 1.483556 2.480929 3.955343 13 C 4.188882 3.775501 2.449320 3.654731 5.270717 14 H 4.890849 4.232185 3.459846 4.575254 5.961424 15 H 4.837542 4.647342 2.708145 4.014532 5.894965 16 C 2.473636 1.479120 2.519243 2.883395 3.462152 17 C 3.656258 2.453708 3.780061 4.206121 4.528155 18 H 4.024752 2.718381 4.654489 4.859657 4.711635 19 H 4.573144 3.461662 4.232254 4.903235 5.505491 6 7 8 9 10 6 H 0.000000 7 H 2.510508 0.000000 8 H 4.306188 4.931740 0.000000 9 S 3.933723 3.688586 2.852386 0.000000 10 O 3.184601 2.412880 3.761608 1.443476 0.000000 11 O 5.283669 4.751950 3.149961 1.421779 2.608949 12 C 3.468102 2.203927 3.487151 3.063487 2.557627 13 C 4.525168 2.675355 4.665369 4.112525 3.485343 14 H 5.504960 3.754500 4.956037 4.676396 4.293220 15 H 4.700154 2.487518 5.608181 4.750942 3.842651 16 C 3.967564 3.489260 2.193322 2.752828 2.986080 17 C 5.284826 4.667392 2.662595 3.648292 4.111159 18 H 5.914284 5.609483 2.473416 4.048363 4.797305 19 H 5.971324 4.958289 3.742061 4.383100 4.667466 11 12 13 14 15 11 O 0.000000 12 C 3.659967 0.000000 13 C 4.457972 1.341089 0.000000 14 H 4.719968 2.137990 1.080897 0.000000 15 H 5.210632 2.135395 1.080621 1.802975 0.000000 16 C 3.063408 1.487399 2.495927 2.786702 3.493649 17 C 3.443032 2.491923 2.971641 2.741681 4.052250 18 H 3.652845 3.490516 4.051868 3.769257 5.132471 19 H 4.053913 2.780155 2.739569 2.134747 3.768445 16 17 18 19 16 C 0.000000 17 C 1.341937 0.000000 18 H 2.135735 1.080244 0.000000 19 H 2.138608 1.080054 1.801450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867553 1.0826415 0.9257606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4042834539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000048 -0.000031 0.000023 Rot= 1.000000 0.000018 0.000020 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707646079707E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177714 0.000042820 0.000680067 2 6 0.004267945 -0.000443752 0.004577722 3 6 0.007168775 -0.002407128 0.003708213 4 6 0.000675124 -0.000560807 0.000026879 5 1 -0.000219720 -0.000042580 -0.000192754 6 1 -0.000276378 0.000037253 -0.000078492 7 1 0.000750902 -0.000220905 0.000349357 8 1 0.000344279 -0.000004988 0.000337240 9 16 -0.004606548 0.001854939 -0.005563791 10 8 -0.007568943 0.001531930 -0.004560354 11 8 -0.001376252 0.000812613 0.000333253 12 6 0.001189217 -0.000827048 0.000880500 13 6 -0.000419718 0.000577699 -0.000255840 14 1 -0.000261760 0.000120974 -0.000199633 15 1 0.000063671 0.000037918 0.000051026 16 6 0.000787834 -0.000548906 0.000633019 17 6 -0.000224148 0.000002836 -0.000551651 18 1 0.000024688 -0.000006060 -0.000015594 19 1 -0.000141253 0.000043192 -0.000159166 ------------------------------------------------------------------- Cartesian Forces: Max 0.007568943 RMS 0.002122269 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 = 0.000003913 at pt 67 Maximum DWI gradient std dev = 0.014398866 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.91500 # 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 -0.172791 -1.272112 1.612442 2 6 0 -0.169245 0.090674 1.532801 3 6 0 1.044585 -1.424389 -0.469009 4 6 0 0.454989 -2.059013 0.586598 5 1 0 -0.739656 -1.792419 2.384825 6 1 0 0.329761 -3.137720 0.604521 7 1 0 1.334662 -1.963278 -1.371607 8 1 0 -0.734141 0.702337 2.237432 9 16 0 -1.590884 0.131435 -0.447711 10 8 0 -0.820965 -0.792629 -1.235732 11 8 0 -1.847423 1.518831 -0.613098 12 6 0 1.478077 -0.010652 -0.364424 13 6 0 2.448952 0.455004 -1.164307 14 1 0 2.840676 1.460655 -1.107418 15 1 0 2.917940 -0.138537 -1.935997 16 6 0 0.830823 0.797326 0.703793 17 6 0 1.161322 2.070822 0.968875 18 1 0 0.697201 2.654494 1.750516 19 1 0 1.910541 2.621584 0.419276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365116 0.000000 3 C 2.416119 2.788556 0.000000 4 C 1.437247 2.430252 1.365532 0.000000 5 H 1.090244 2.144144 3.385754 2.175286 0.000000 6 H 2.179211 3.396063 2.144515 1.086100 2.474463 7 H 3.413895 3.862130 1.090518 2.148850 4.294505 8 H 2.145734 1.090753 3.874487 3.429918 2.499112 9 S 2.867954 2.438268 3.060513 3.170718 3.528323 10 O 2.960089 2.978211 2.113590 2.559818 3.756943 11 O 3.942941 3.075840 4.128804 4.420559 4.602072 12 C 2.867864 2.514637 1.482399 2.479301 3.956185 13 C 4.191277 3.776518 2.446999 3.655385 5.273943 14 H 4.893530 4.231694 3.457888 4.577036 5.966325 15 H 4.840355 4.649281 2.704613 4.014703 5.897698 16 C 2.472945 1.478766 2.521344 2.883342 3.463965 17 C 3.656397 2.451409 3.781221 4.207205 4.532467 18 H 4.024199 2.715014 4.656635 4.861123 4.716136 19 H 4.574361 3.459906 4.231882 4.904550 5.510930 6 7 8 9 10 6 H 0.000000 7 H 2.508829 0.000000 8 H 4.306312 4.940710 0.000000 9 S 3.934901 3.714865 2.875749 0.000000 10 O 3.195333 2.456747 3.782239 1.437931 0.000000 11 O 5.282632 4.777665 3.167267 1.420575 2.604638 12 C 3.469300 2.201758 3.488827 3.073377 2.579972 13 C 4.530717 2.670713 4.665306 4.115638 3.500578 14 H 5.511850 3.749826 4.954028 4.673410 4.301321 15 H 4.706167 2.480925 5.609125 4.755773 3.859743 16 C 3.968061 3.490284 2.193213 2.762977 3.003018 17 C 5.287074 4.667105 2.659843 3.652749 4.121784 18 H 5.915916 5.610511 2.469159 4.053809 4.806783 19 H 5.975179 4.955791 3.739458 4.383205 4.675149 11 12 13 14 15 11 O 0.000000 12 C 3.668802 0.000000 13 C 4.460313 1.341360 0.000000 14 H 4.714447 2.138565 1.080748 0.000000 15 H 5.215900 2.135276 1.080623 1.802755 0.000000 16 C 3.070468 1.487566 2.495060 2.785678 3.492906 17 C 3.443817 2.492098 2.969735 2.739257 4.050340 18 H 3.653972 3.490808 4.050010 3.766633 5.130602 19 H 4.050204 2.780265 2.737095 2.131596 3.765691 16 17 18 19 16 C 0.000000 17 C 1.342121 0.000000 18 H 2.136014 1.080298 0.000000 19 H 2.138844 1.080152 1.801521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831682 1.0756242 0.9215438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9585464240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000105 -0.000028 0.000048 Rot= 1.000000 0.000029 0.000011 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573507305046E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164028 -0.000072797 0.000701054 2 6 0.004551454 -0.000574100 0.004709942 3 6 0.007278357 -0.002404433 0.003956610 4 6 0.000654018 -0.000593315 0.000161777 5 1 -0.000215647 -0.000043676 -0.000171603 6 1 -0.000251187 0.000023723 -0.000070059 7 1 0.000847643 -0.000243544 0.000425760 8 1 0.000418625 -0.000018803 0.000395213 9 16 -0.005163963 0.002126407 -0.006062597 10 8 -0.007893318 0.001331336 -0.005063723 11 8 -0.001600223 0.001057363 0.000427761 12 6 0.001541120 -0.000915953 0.001148299 13 6 -0.000479719 0.000708928 -0.000339907 14 1 -0.000305941 0.000139785 -0.000228927 15 1 0.000064509 0.000056320 0.000042615 16 6 0.001109240 -0.000672725 0.000885974 17 6 -0.000241960 0.000041338 -0.000692855 18 1 0.000021682 0.000001387 -0.000031792 19 1 -0.000170662 0.000052758 -0.000193542 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893318 RMS 0.002257790 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 = 0.000002579 at pt 45 Maximum DWI gradient std dev = 0.009815699 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 1.22003 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173410 -1.271906 1.614744 2 6 0 -0.155614 0.088455 1.546723 3 6 0 1.065828 -1.431621 -0.456846 4 6 0 0.457180 -2.060740 0.586663 5 1 0 -0.747650 -1.794564 2.379929 6 1 0 0.321203 -3.138464 0.602385 7 1 0 1.364296 -1.971581 -1.356015 8 1 0 -0.718987 0.701392 2.251519 9 16 0 -1.596695 0.133760 -0.454683 10 8 0 -0.838640 -0.789689 -1.247040 11 8 0 -1.851150 1.521403 -0.612068 12 6 0 1.482866 -0.013416 -0.360638 13 6 0 2.447546 0.457244 -1.165489 14 1 0 2.829954 1.466727 -1.115694 15 1 0 2.920062 -0.136373 -1.934961 16 6 0 0.834539 0.795172 0.706655 17 6 0 1.160591 2.071045 0.966685 18 1 0 0.697755 2.654807 1.749081 19 1 0 1.904583 2.623786 0.411840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362178 0.000000 3 C 2.419236 2.795861 0.000000 4 C 1.441128 2.432338 1.362041 0.000000 5 H 1.090152 2.142546 3.386403 2.176756 0.000000 6 H 2.180264 3.395900 2.142371 1.086383 2.471473 7 H 3.417527 3.870370 1.090479 2.145882 4.295222 8 H 2.144072 1.090789 3.882081 3.432854 2.499421 9 S 2.878222 2.466656 3.088600 3.180980 3.531903 10 O 2.977393 3.007121 2.159509 2.580152 3.764699 11 O 3.946654 3.096540 4.153697 4.426860 4.600587 12 C 2.868655 2.516548 1.481378 2.478093 3.957069 13 C 4.193932 3.777372 2.445226 3.656752 5.277301 14 H 4.896489 4.231041 3.456391 4.579421 5.971152 15 H 4.843492 4.651070 2.701976 4.015914 5.900847 16 C 2.472529 1.478366 2.523061 2.883233 3.465531 17 C 3.657166 2.449388 3.782075 4.208426 4.536692 18 H 4.024432 2.712074 4.658378 4.862661 4.720600 19 H 4.576183 3.458362 4.231365 4.906151 5.516297 6 7 8 9 10 6 H 0.000000 7 H 2.506988 0.000000 8 H 4.306523 4.949662 0.000000 9 S 3.937408 3.743305 2.901053 0.000000 10 O 3.206611 2.502333 3.804939 1.433610 0.000000 11 O 5.282838 4.805568 3.186588 1.419531 2.601829 12 C 3.470273 2.199828 3.490340 3.084509 2.603401 13 C 4.536059 2.666255 4.665028 4.118952 3.515751 14 H 5.518461 3.745379 4.951651 4.670006 4.308972 15 H 4.712191 2.474585 5.609916 4.760808 3.876583 16 C 3.968360 3.491443 2.192908 2.774359 3.021297 17 C 5.289260 4.666825 2.656984 3.657319 4.132954 18 H 5.917660 5.611538 2.464839 4.059157 4.816826 19 H 5.978874 4.953243 3.736729 4.382926 4.682838 11 12 13 14 15 11 O 0.000000 12 C 3.678933 0.000000 13 C 4.462902 1.341609 0.000000 14 H 4.708435 2.139061 1.080635 0.000000 15 H 5.221372 2.135216 1.080620 1.802567 0.000000 16 C 3.078858 1.487702 2.494175 2.784533 3.492180 17 C 3.444583 2.492113 2.967621 2.736471 4.048208 18 H 3.654661 3.490949 4.047934 3.763608 5.128499 19 H 4.045883 2.780181 2.734352 2.128017 3.762599 16 17 18 19 16 C 0.000000 17 C 1.342303 0.000000 18 H 2.136259 1.080342 0.000000 19 H 2.139098 1.080231 1.801558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794232 1.0684273 0.9171047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4965270885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000149 -0.000024 0.000067 Rot= 1.000000 0.000038 0.000002 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435607218594E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135810 -0.000184129 0.000683251 2 6 0.004556945 -0.000671945 0.004553610 3 6 0.006953795 -0.002256345 0.003971736 4 6 0.000606113 -0.000595885 0.000285564 5 1 -0.000197641 -0.000040808 -0.000144960 6 1 -0.000211940 0.000012043 -0.000057680 7 1 0.000881844 -0.000246083 0.000476991 8 1 0.000463760 -0.000033487 0.000423203 9 16 -0.005382330 0.002267888 -0.006251897 10 8 -0.007773147 0.001089688 -0.005219629 11 8 -0.001731399 0.001210701 0.000506827 12 6 0.001812152 -0.000948000 0.001351046 13 6 -0.000524670 0.000788638 -0.000403442 14 1 -0.000329719 0.000145808 -0.000241035 15 1 0.000055621 0.000072658 0.000027127 16 6 0.001381698 -0.000752865 0.001099971 17 6 -0.000250631 0.000074544 -0.000796046 18 1 0.000013931 0.000010905 -0.000049636 19 1 -0.000188571 0.000056673 -0.000215001 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773147 RMS 0.002265616 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= -0.0004313221 Current lowest Hessian eigenvalue = 0.0000522861 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001593 at pt 45 Maximum DWI gradient std dev = 0.007484518 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.52508 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173909 -1.272173 1.616963 2 6 0 -0.141991 0.086085 1.560154 3 6 0 1.086146 -1.438316 -0.444738 4 6 0 0.459172 -2.062520 0.587241 5 1 0 -0.754920 -1.796518 2.375735 6 1 0 0.313988 -3.139324 0.600659 7 1 0 1.395219 -1.980212 -1.339157 8 1 0 -0.702399 0.699990 2.266517 9 16 0 -1.602739 0.136263 -0.461853 10 8 0 -0.856022 -0.787286 -1.258670 11 8 0 -1.855156 1.524267 -0.610858 12 6 0 1.488434 -0.016289 -0.356262 13 6 0 2.445996 0.459678 -1.166857 14 1 0 2.818543 1.473085 -1.124343 15 1 0 2.921784 -0.133662 -1.934510 16 6 0 0.839030 0.792776 0.710147 17 6 0 1.159826 2.071367 0.964212 18 1 0 0.697990 2.655466 1.746994 19 1 0 1.898111 2.626147 0.403678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359820 0.000000 3 C 2.421973 2.802090 0.000000 4 C 1.444219 2.434021 1.359304 0.000000 5 H 1.090067 2.141272 3.387167 2.177955 0.000000 6 H 2.181095 3.395852 2.140680 1.086631 2.469127 7 H 3.420838 3.877963 1.090487 2.143354 4.296192 8 H 2.142580 1.090819 3.888721 3.435211 2.499448 9 S 2.889069 2.494958 3.116038 3.191664 3.536431 10 O 2.994939 3.036179 2.204165 2.600643 3.773283 11 O 3.950931 3.117146 4.178008 4.433576 4.599769 12 C 2.869538 2.518217 1.480482 2.477224 3.957987 13 C 4.196769 3.778073 2.443979 3.658662 5.280743 14 H 4.899589 4.230255 3.455332 4.582210 5.975826 15 H 4.846905 4.652707 2.700206 4.017982 5.904359 16 C 2.472322 1.477947 2.524400 2.883073 3.466887 17 C 3.658442 2.447697 3.782650 4.209756 4.540836 18 H 4.025353 2.709650 4.659765 4.864304 4.725085 19 H 4.578452 3.457075 4.230716 4.907936 5.521553 6 7 8 9 10 6 H 0.000000 7 H 2.505092 0.000000 8 H 4.306793 4.958263 0.000000 9 S 3.941097 3.773179 2.927867 0.000000 10 O 3.218402 2.549047 3.829169 1.430190 0.000000 11 O 5.284131 4.834949 3.207425 1.418617 2.600231 12 C 3.471076 2.198127 3.491672 3.096736 2.627784 13 C 4.541188 2.662120 4.664568 4.122364 3.530818 14 H 5.524739 3.741290 4.949004 4.666232 4.316219 15 H 4.718229 2.468722 5.610553 4.765804 3.893045 16 C 3.968510 3.492628 2.192465 2.786903 3.040730 17 C 5.291400 4.666499 2.654158 3.661974 4.144483 18 H 5.919556 5.612483 2.460666 4.064326 4.827164 19 H 5.982383 4.950648 3.734019 4.382307 4.690434 11 12 13 14 15 11 O 0.000000 12 C 3.690220 0.000000 13 C 4.465690 1.341839 0.000000 14 H 4.702100 2.139479 1.080552 0.000000 15 H 5.226848 2.135213 1.080610 1.802406 0.000000 16 C 3.088491 1.487797 2.493278 2.783279 3.491470 17 C 3.445327 2.491976 2.965338 2.733376 4.045892 18 H 3.654810 3.490955 4.045681 3.760232 5.126204 19 H 4.041094 2.779894 2.731363 2.124052 3.759199 16 17 18 19 16 C 0.000000 17 C 1.342480 0.000000 18 H 2.136483 1.080376 0.000000 19 H 2.139351 1.080298 1.801568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755988 1.0611123 0.9124917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0245014562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000179 -0.000020 0.000079 Rot= 1.000000 0.000046 -0.000006 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.299989116672E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098023 -0.000266958 0.000647072 2 6 0.004396463 -0.000738532 0.004253841 3 6 0.006436335 -0.002052820 0.003854228 4 6 0.000562822 -0.000579672 0.000379531 5 1 -0.000175327 -0.000036370 -0.000119951 6 1 -0.000171575 0.000003053 -0.000045260 7 1 0.000868653 -0.000234463 0.000503781 8 1 0.000482029 -0.000046542 0.000426530 9 16 -0.005364983 0.002310977 -0.006243145 10 8 -0.007425528 0.000875468 -0.005143029 11 8 -0.001789497 0.001279864 0.000566393 12 6 0.001993826 -0.000939749 0.001484591 13 6 -0.000557505 0.000816985 -0.000444264 14 1 -0.000336250 0.000141821 -0.000239611 15 1 0.000040102 0.000084575 0.000008345 16 6 0.001585807 -0.000791188 0.001259683 17 6 -0.000254487 0.000097556 -0.000857891 18 1 0.000003160 0.000020404 -0.000066666 19 1 -0.000196022 0.000055590 -0.000224178 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425528 RMS 0.002200512 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 = 0.000000934 at pt 45 Maximum DWI gradient std dev = 0.005971492 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.83015 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174274 -1.272800 1.619117 2 6 0 -0.128432 0.083549 1.573102 3 6 0 1.105617 -1.444549 -0.432662 4 6 0 0.461065 -2.064339 0.588234 5 1 0 -0.761572 -1.798310 2.372107 6 1 0 0.307939 -3.140290 0.599290 7 1 0 1.426771 -1.988948 -1.321330 8 1 0 -0.684794 0.698169 2.282078 9 16 0 -1.608953 0.138908 -0.469229 10 8 0 -0.873175 -0.785280 -1.270492 11 8 0 -1.859410 1.527341 -0.609475 12 6 0 1.494692 -0.019240 -0.351357 13 6 0 2.444297 0.462234 -1.168389 14 1 0 2.806664 1.479540 -1.133181 15 1 0 2.922942 -0.130481 -1.934726 16 6 0 0.844237 0.790183 0.714217 17 6 0 1.159019 2.071771 0.961503 18 1 0 0.697814 2.656484 1.744234 19 1 0 1.891271 2.628567 0.394976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357904 0.000000 3 C 2.424338 2.807321 0.000000 4 C 1.446689 2.435343 1.357135 0.000000 5 H 1.089988 2.140250 3.387959 2.178948 0.000000 6 H 2.181764 3.395860 2.139334 1.086849 2.467315 7 H 3.423806 3.884796 1.090524 2.141193 4.297286 8 H 2.141231 1.090845 3.894436 3.437085 2.499282 9 S 2.900416 2.523118 3.142860 3.202734 3.541759 10 O 3.012637 3.065214 2.247713 2.621270 3.782488 11 O 3.955642 3.137589 4.201760 4.440640 4.599460 12 C 2.870476 2.519651 1.479695 2.476620 3.958924 13 C 4.199696 3.778639 2.443190 3.660943 5.284200 14 H 4.902705 4.229368 3.454647 4.585214 5.980272 15 H 4.850509 4.654197 2.699193 4.020693 5.908139 16 C 2.472267 1.477532 2.525406 2.882878 3.468071 17 C 3.660093 2.446346 3.782995 4.211160 4.544887 18 H 4.026843 2.707760 4.660864 4.866061 4.729611 19 H 4.581011 3.456052 4.229954 4.909806 5.526650 6 7 8 9 10 6 H 0.000000 7 H 2.503229 0.000000 8 H 4.307094 4.966273 0.000000 9 S 3.945801 3.803876 2.955763 0.000000 10 O 3.230664 2.596373 3.854461 1.427416 0.000000 11 O 5.286331 4.865184 3.229293 1.417796 2.599581 12 C 3.471752 2.196637 3.492824 3.109907 2.653002 13 C 4.546085 2.658391 4.663968 4.125797 3.545749 14 H 5.530634 3.737636 4.946192 4.662167 4.323133 15 H 4.724238 2.463470 5.611048 4.770569 3.909024 16 C 3.968556 3.493761 2.191938 2.800507 3.061152 17 C 5.293497 4.666097 2.651480 3.666691 4.156243 18 H 5.921612 5.613297 2.456803 4.069248 4.837594 19 H 5.985682 4.948021 3.731447 4.381418 4.697903 11 12 13 14 15 11 O 0.000000 12 C 3.702505 0.000000 13 C 4.468639 1.342053 0.000000 14 H 4.695615 2.139827 1.080492 0.000000 15 H 5.232166 2.135258 1.080594 1.802266 0.000000 16 C 3.099237 1.487852 2.492378 2.781944 3.490778 17 C 3.446055 2.491707 2.962936 2.730050 4.043449 18 H 3.654354 3.490847 4.043304 3.756589 5.123779 19 H 4.035992 2.779419 2.728177 2.119781 3.755556 16 17 18 19 16 C 0.000000 17 C 1.342649 0.000000 18 H 2.136693 1.080401 0.000000 19 H 2.139591 1.080355 1.801559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717589 1.0537200 0.9077437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5471720049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 -0.000013 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170022283265E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052536 -0.000317069 0.000603364 2 6 0.004143594 -0.000774497 0.003896049 3 6 0.005862042 -0.001840168 0.003664595 4 6 0.000537154 -0.000551717 0.000443596 5 1 -0.000152974 -0.000031432 -0.000099228 6 1 -0.000135310 -0.000003119 -0.000034339 7 1 0.000824743 -0.000214885 0.000509895 8 1 0.000479104 -0.000056723 0.000412480 9 16 -0.005201265 0.002286784 -0.006101296 10 8 -0.006976194 0.000706986 -0.004931516 11 8 -0.001793093 0.001285359 0.000604905 12 6 0.002092814 -0.000904862 0.001555042 13 6 -0.000578348 0.000799789 -0.000463174 14 1 -0.000329811 0.000130989 -0.000229062 15 1 0.000021584 0.000090900 -0.000010141 16 6 0.001717385 -0.000793973 0.001362174 17 6 -0.000255128 0.000108447 -0.000879600 18 1 -0.000008674 0.000028198 -0.000080694 19 1 -0.000195087 0.000050992 -0.000223052 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976194 RMS 0.002096080 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 = 0.000000515 at pt 34 Maximum DWI gradient std dev = 0.005106799 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 2.13523 # 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 -0.174476 -1.273692 1.621220 2 6 0 -0.114981 0.080862 1.585590 3 6 0 1.124355 -1.450392 -0.420607 4 6 0 0.462960 -2.066183 0.589572 5 1 0 -0.767692 -1.799958 2.368916 6 1 0 0.302900 -3.141339 0.598234 7 1 0 1.458450 -1.997629 -1.302802 8 1 0 -0.666546 0.695978 2.297913 9 16 0 -1.615297 0.141672 -0.476800 10 8 0 -0.890164 -0.783557 -1.282438 11 8 0 -1.863881 1.530561 -0.607935 12 6 0 1.501543 -0.022243 -0.345991 13 6 0 2.442455 0.464825 -1.170056 14 1 0 2.794515 1.485924 -1.142067 15 1 0 2.923440 -0.126954 -1.935620 16 6 0 0.850073 0.787441 0.718795 17 6 0 1.158168 2.072231 0.958623 18 1 0 0.697173 2.657830 1.740840 19 1 0 1.884200 2.630962 0.385932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356328 0.000000 3 C 2.426364 2.811676 0.000000 4 C 1.448676 2.436364 1.355398 0.000000 5 H 1.089913 2.139420 3.388728 2.179780 0.000000 6 H 2.182313 3.395891 2.138253 1.087039 2.465924 7 H 3.426432 3.890838 1.090576 2.139342 4.298406 8 H 2.140010 1.090869 3.899305 3.438567 2.498993 9 S 2.912200 2.551097 3.169151 3.214176 3.547741 10 O 3.030457 3.094142 2.290351 2.642063 3.792157 11 O 3.960689 3.157820 4.225012 4.448008 4.599525 12 C 2.871425 2.520870 1.479003 2.476212 3.959850 13 C 4.202617 3.779086 2.442769 3.663427 5.287590 14 H 4.905725 4.228413 3.454257 4.588267 5.984425 15 H 4.854194 4.655546 2.698789 4.023825 5.912058 16 C 2.472315 1.477131 2.526137 2.882659 3.469106 17 C 3.661991 2.445311 3.783160 4.212599 4.548815 18 H 4.028764 2.706373 4.661741 4.867912 4.734150 19 H 4.583711 3.455273 4.229105 4.911677 5.531529 6 7 8 9 10 6 H 0.000000 7 H 2.501462 0.000000 8 H 4.307404 4.973557 0.000000 9 S 3.951372 3.834946 2.984362 0.000000 10 O 3.243373 2.643931 3.880456 1.425103 0.000000 11 O 5.289275 4.895799 3.251783 1.417040 2.599658 12 C 3.472329 2.195334 3.493805 3.123888 2.678954 13 C 4.550711 2.655102 4.663274 4.129211 3.560539 14 H 5.536096 3.734441 4.943321 4.657901 4.329793 15 H 4.730134 2.458878 5.611418 4.774982 3.924456 16 C 3.968532 3.494795 2.191372 2.815051 3.082433 17 C 5.295534 4.665617 2.649029 3.671459 4.168159 18 H 5.923796 5.613964 2.453349 4.073880 4.847988 19 H 5.988743 4.945396 3.729094 4.380337 4.705262 11 12 13 14 15 11 O 0.000000 12 C 3.715629 0.000000 13 C 4.471723 1.342250 0.000000 14 H 4.689131 2.140113 1.080450 0.000000 15 H 5.237227 2.135340 1.080573 1.802144 0.000000 16 C 3.110946 1.487874 2.491489 2.780565 3.490113 17 C 3.446781 2.491335 2.960477 2.726589 4.040946 18 H 3.653283 3.490654 4.040866 3.752781 5.121293 19 H 4.030728 2.778783 2.724866 2.115317 3.751763 16 17 18 19 16 C 0.000000 17 C 1.342806 0.000000 18 H 2.136892 1.080419 0.000000 19 H 2.139810 1.080406 1.801536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679534 1.0462723 0.9028892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0676741775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 -0.000019 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.474540515540E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000416 -0.000338599 0.000558010 2 6 0.003844347 -0.000782938 0.003526053 3 6 0.005298311 -0.001638991 0.003438592 4 6 0.000532082 -0.000516333 0.000484170 5 1 -0.000131951 -0.000026496 -0.000082901 6 1 -0.000104146 -0.000006901 -0.000025007 7 1 0.000764014 -0.000192061 0.000500376 8 1 0.000461214 -0.000063705 0.000387656 9 16 -0.004956804 0.002218471 -0.005868143 10 8 -0.006495537 0.000582858 -0.004654445 11 8 -0.001757554 0.001248437 0.000622828 12 6 0.002122344 -0.000853500 0.001572668 13 6 -0.000586099 0.000746248 -0.000462620 14 1 -0.000314578 0.000116063 -0.000213307 15 1 0.000003248 0.000091560 -0.000025702 16 6 0.001781866 -0.000769277 0.001411602 17 6 -0.000252411 0.000107483 -0.000865398 18 1 -0.000019841 0.000033256 -0.000090414 19 1 -0.000188088 0.000044424 -0.000214021 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495537 RMS 0.001972236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733207 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.44033 # 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 -0.174477 -1.274769 1.623285 2 6 0 -0.101675 0.078051 1.597642 3 6 0 1.142478 -1.455912 -0.408573 4 6 0 0.464957 -2.068038 0.591209 5 1 0 -0.773329 -1.801477 2.366059 6 1 0 0.298764 -3.142450 0.597471 7 1 0 1.489910 -2.006148 -1.283794 8 1 0 -0.647962 0.693467 2.313793 9 16 0 -1.621749 0.144536 -0.484546 10 8 0 -0.907061 -0.782023 -1.294484 11 8 0 -1.868540 1.533877 -0.606260 12 6 0 1.508888 -0.025277 -0.340235 13 6 0 2.440489 0.467367 -1.171824 14 1 0 2.782263 1.492094 -1.150905 15 1 0 2.923254 -0.123238 -1.937139 16 6 0 0.856444 0.784599 0.723802 17 6 0 1.157277 2.072721 0.955646 18 1 0 0.696053 2.659438 1.736905 19 1 0 1.877017 2.633273 0.376737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355019 0.000000 3 C 2.428092 2.815290 0.000000 4 C 1.450288 2.437145 1.353993 0.000000 5 H 1.089843 2.138740 3.389441 2.180481 0.000000 6 H 2.182771 3.395927 2.137379 1.087207 2.464852 7 H 3.428733 3.896114 1.090633 2.137755 4.299484 8 H 2.138911 1.090889 3.903432 3.439738 2.498639 9 S 2.924376 2.578866 3.195021 3.226000 3.554255 10 O 3.048418 3.122942 2.332290 2.663101 3.802202 11 O 3.966007 3.177802 4.247840 4.455663 4.599864 12 C 2.872344 2.521896 1.478392 2.475935 3.960736 13 C 4.205439 3.779432 2.442619 3.665964 5.290831 14 H 4.908560 4.227425 3.454083 4.591232 5.988228 15 H 4.857837 4.656758 2.698833 4.027160 5.915972 16 C 2.472421 1.476753 2.526653 2.882427 3.470009 17 C 3.664014 2.444551 3.783195 4.214026 4.552573 18 H 4.030969 2.705425 4.662453 4.869811 4.738637 19 H 4.586425 3.454706 4.228202 4.913475 5.536131 6 7 8 9 10 6 H 0.000000 7 H 2.499834 0.000000 8 H 4.307704 4.980065 0.000000 9 S 3.957702 3.866091 3.013352 0.000000 10 O 3.256551 2.691480 3.906900 1.423127 0.000000 11 O 5.292845 4.926460 3.274570 1.416329 2.600286 12 C 3.472818 2.194200 3.494633 3.138559 2.705563 13 C 4.555016 2.652247 4.662529 4.132596 3.575208 14 H 5.541081 3.731693 4.940483 4.653522 4.336281 15 H 4.735804 2.454931 5.611685 4.778994 3.939330 16 C 3.968461 3.495710 2.190802 2.830411 3.104470 17 C 5.297485 4.665074 2.646846 3.676281 4.180209 18 H 5.926049 5.614492 2.450350 4.078209 4.858287 19 H 5.991543 4.942817 3.727003 4.379153 4.712570 11 12 13 14 15 11 O 0.000000 12 C 3.729444 0.000000 13 C 4.474934 1.342429 0.000000 14 H 4.682772 2.140346 1.080422 0.000000 15 H 5.242000 2.135446 1.080548 1.802038 0.000000 16 C 3.123463 1.487870 2.490629 2.779181 3.489481 17 C 3.447531 2.490891 2.958027 2.723098 4.038455 18 H 3.651636 3.490402 4.038432 3.748921 5.118819 19 H 4.025438 2.778031 2.721523 2.110793 3.747931 16 17 18 19 16 C 0.000000 17 C 1.342949 0.000000 18 H 2.137083 1.080430 0.000000 19 H 2.140004 1.080453 1.801504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642198 1.0387756 0.8979475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5878620085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 -0.000024 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669303462132E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057055 -0.000338561 0.000514712 2 6 0.003526746 -0.000768738 0.003166270 3 6 0.004773592 -0.001456395 0.003197234 4 6 0.000545713 -0.000476741 0.000508888 5 1 -0.000112345 -0.000021833 -0.000070035 6 1 -0.000077350 -0.000008954 -0.000016762 7 1 0.000696278 -0.000168930 0.000480146 8 1 0.000433693 -0.000067667 0.000356982 9 16 -0.004675499 0.002121795 -0.005573835 10 8 -0.006021842 0.000496053 -0.004355624 11 8 -0.001694759 0.001185873 0.000622109 12 6 0.002097044 -0.000792709 0.001548372 13 6 -0.000579669 0.000666841 -0.000445777 14 1 -0.000293974 0.000099123 -0.000195240 15 1 -0.000012619 0.000087305 -0.000036893 16 6 0.001789425 -0.000725228 0.001415503 17 6 -0.000245322 0.000096432 -0.000821324 18 1 -0.000029115 0.000035249 -0.000095324 19 1 -0.000177053 0.000037085 -0.000199404 ------------------------------------------------------------------- Cartesian Forces: Max 0.006021842 RMS 0.001840677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683154 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.74543 # 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 -0.174233 -1.275966 1.625330 2 6 0 -0.088550 0.075147 1.609280 3 6 0 1.160096 -1.461161 -0.396560 4 6 0 0.467155 -2.069893 0.593119 5 1 0 -0.778495 -1.802876 2.363469 6 1 0 0.295486 -3.143604 0.597006 7 1 0 1.520932 -2.014444 -1.264480 8 1 0 -0.629292 0.690690 2.329543 9 16 0 -1.628305 0.147483 -0.492440 10 8 0 -0.923943 -0.780601 -1.306640 11 8 0 -1.873359 1.537256 -0.604476 12 6 0 1.516634 -0.028320 -0.334163 13 6 0 2.438430 0.469778 -1.173653 14 1 0 2.770040 1.497938 -1.159636 15 1 0 2.922424 -0.119496 -1.939180 16 6 0 0.863251 0.781702 0.729155 17 6 0 1.156357 2.073210 0.952652 18 1 0 0.694479 2.661220 1.732558 19 1 0 1.869823 2.635457 0.367572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353922 0.000000 3 C 2.429563 2.818290 0.000000 4 C 1.451605 2.437742 1.352845 0.000000 5 H 1.089777 2.138176 3.390083 2.181073 0.000000 6 H 2.183154 3.395960 2.136666 1.087356 2.464016 7 H 3.430734 3.900682 1.090692 2.136398 4.300481 8 H 2.137926 1.090905 3.906919 3.440665 2.498256 9 S 2.936917 2.606396 3.220576 3.238231 3.561221 10 O 3.066578 3.151631 2.373737 2.684495 3.812598 11 O 3.971560 3.197502 4.270315 4.463604 4.600425 12 C 2.873198 2.522755 1.477852 2.475738 3.961551 13 C 4.208080 3.779693 2.442649 3.668424 5.293844 14 H 4.911143 4.226437 3.454051 4.594001 5.991639 15 H 4.861321 4.657834 2.699174 4.030500 5.919743 16 C 2.472549 1.476403 2.527011 2.882184 3.470785 17 C 3.666053 2.444015 3.783142 4.215396 4.556105 18 H 4.033311 2.704830 4.663043 4.871697 4.742979 19 H 4.589046 3.454308 4.227279 4.915146 5.540395 6 7 8 9 10 6 H 0.000000 7 H 2.498370 0.000000 8 H 4.307982 4.985801 0.000000 9 S 3.964735 3.897136 3.042481 0.000000 10 O 3.270269 2.738898 3.933617 1.421403 0.000000 11 O 5.296971 4.956954 3.297400 1.415653 2.601324 12 C 3.473223 2.193216 3.495326 3.153823 2.732775 13 C 4.558944 2.649794 4.661770 4.135971 3.589803 14 H 5.545550 3.729355 4.937761 4.649120 4.342679 15 H 4.741126 2.451577 5.611870 4.782621 3.953696 16 C 3.968356 3.496506 2.190254 2.846467 3.127190 17 C 5.299314 4.664494 2.644945 3.681175 4.192408 18 H 5.928294 5.614900 2.447805 4.082256 4.868485 19 H 5.994057 4.940334 3.725187 4.377959 4.719912 11 12 13 14 15 11 O 0.000000 12 C 3.743816 0.000000 13 C 4.478281 1.342591 0.000000 14 H 4.676634 2.140536 1.080405 0.000000 15 H 5.246504 2.135565 1.080521 1.801944 0.000000 16 C 3.136634 1.487847 2.489812 2.777836 3.488891 17 C 3.448343 2.490405 2.955651 2.719682 4.036043 18 H 3.649495 3.490115 4.036068 3.745126 5.116423 19 H 4.020240 2.777207 2.718245 2.106349 3.744174 16 17 18 19 16 C 0.000000 17 C 1.343077 0.000000 18 H 2.137263 1.080436 0.000000 19 H 2.140172 1.080496 1.801467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605866 1.0312252 0.8929295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1086325533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 -0.000028 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172912325127E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118251 -0.000324246 0.000476090 2 6 0.003207486 -0.000737326 0.002826459 3 6 0.004296389 -0.001293187 0.002952859 4 6 0.000574232 -0.000435732 0.000524452 5 1 -0.000093920 -0.000017645 -0.000059464 6 1 -0.000053843 -0.000009954 -0.000009024 7 1 0.000627657 -0.000147043 0.000453247 8 1 0.000400545 -0.000069017 0.000323725 9 16 -0.004384917 0.002007348 -0.005241500 10 8 -0.005574605 0.000438803 -0.004060154 11 8 -0.001613720 0.001109493 0.000605560 12 6 0.002030559 -0.000727274 0.001492235 13 6 -0.000558727 0.000571839 -0.000416017 14 1 -0.000270481 0.000081642 -0.000176660 15 1 -0.000024714 0.000079320 -0.000043349 16 6 0.001751747 -0.000669047 0.001382604 17 6 -0.000232637 0.000077784 -0.000754259 18 1 -0.000035807 0.000034419 -0.000095613 19 1 -0.000163493 0.000029823 -0.000181193 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574605 RMS 0.001708307 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004813960 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05054 # 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 -0.173694 -1.277235 1.627378 2 6 0 -0.075640 0.072185 1.620514 3 6 0 1.177301 -1.466182 -0.384577 4 6 0 0.469650 -2.071737 0.595301 5 1 0 -0.783164 -1.804164 2.361117 6 1 0 0.293072 -3.144792 0.596879 7 1 0 1.551385 -2.022486 -1.244993 8 1 0 -0.610743 0.687699 2.345018 9 16 0 -1.634970 0.150500 -0.500454 10 8 0 -0.940889 -0.779224 -1.318939 11 8 0 -1.878314 1.540675 -0.602612 12 6 0 1.524694 -0.031354 -0.327846 13 6 0 2.436323 0.471987 -1.175501 14 1 0 2.757961 1.503368 -1.168226 15 1 0 2.921045 -0.115888 -1.941605 16 6 0 0.870397 0.778787 0.734769 17 6 0 1.155430 2.073665 0.949720 18 1 0 0.692508 2.663079 1.727951 19 1 0 1.862710 2.637487 0.358604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352996 0.000000 3 C 2.430813 2.820785 0.000000 4 C 1.452690 2.438198 1.351898 0.000000 5 H 1.089715 2.137702 3.390647 2.181569 0.000000 6 H 2.183476 3.395986 2.136083 1.087487 2.463351 7 H 3.432464 3.904611 1.090746 2.135242 4.301373 8 H 2.137051 1.090917 3.909859 3.441402 2.497873 9 S 2.949818 2.633657 3.245914 3.250914 3.568595 10 O 3.085026 3.180242 2.414886 2.706386 3.823374 11 O 3.977337 3.216891 4.292495 4.471852 4.601195 12 C 2.873960 2.523469 1.477373 2.475578 3.962271 13 C 4.210475 3.779881 2.442784 3.670705 5.296567 14 H 4.913426 4.225476 3.454102 4.596496 5.994630 15 H 4.864543 4.658775 2.699680 4.033681 5.923247 16 C 2.472672 1.476081 2.527254 2.881933 3.471442 17 C 3.668014 2.443649 3.783034 4.216666 4.559358 18 H 4.035653 2.704501 4.663539 4.873505 4.747080 19 H 4.591490 3.454039 4.226370 4.916649 5.544274 6 7 8 9 10 6 H 0.000000 7 H 2.497081 0.000000 8 H 4.308231 4.990800 0.000000 9 S 3.972459 3.927984 3.071536 0.000000 10 O 3.284651 2.786144 3.960485 1.419877 0.000000 11 O 5.301632 4.987144 3.320065 1.415005 2.602656 12 C 3.473544 2.192368 3.495903 3.169596 2.760557 13 C 4.562449 2.647704 4.661030 4.139380 3.604395 14 H 5.549475 3.727381 4.935217 4.644783 4.349073 15 H 4.745989 2.448745 5.611989 4.785933 3.967653 16 C 3.968223 3.497189 2.189743 2.863107 3.150536 17 C 5.300986 4.663904 2.643318 3.686177 4.204800 18 H 5.930450 5.615210 2.445683 4.086073 4.878624 19 H 5.996273 4.937995 3.723639 4.376853 4.727392 11 12 13 14 15 11 O 0.000000 12 C 3.758622 0.000000 13 C 4.481784 1.342735 0.000000 14 H 4.670798 2.140691 1.080394 0.000000 15 H 5.250805 2.135687 1.080494 1.801861 0.000000 16 C 3.150314 1.487812 2.489053 2.776564 3.488350 17 C 3.449263 2.489907 2.953409 2.716439 4.033770 18 H 3.646977 3.489814 4.033833 3.741505 5.114164 19 H 4.015245 2.776361 2.715125 2.102121 3.740603 16 17 18 19 16 C 0.000000 17 C 1.343189 0.000000 18 H 2.137430 1.080439 0.000000 19 H 2.140315 1.080536 1.801426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570743 1.0236087 0.8878393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6302003493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 -0.000030 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270606725792E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181373 -0.000302094 0.000443940 2 6 0.002896305 -0.000693784 0.002510055 3 6 0.003866018 -0.001147648 0.002712618 4 6 0.000613276 -0.000395749 0.000535992 5 1 -0.000076466 -0.000014078 -0.000050254 6 1 -0.000032750 -0.000010464 -0.000001368 7 1 0.000561558 -0.000127065 0.000422625 8 1 0.000364540 -0.000068204 0.000289912 9 16 -0.004101247 0.001882397 -0.004889295 10 8 -0.005162285 0.000404111 -0.003780667 11 8 -0.001521304 0.001027123 0.000576383 12 6 0.001934610 -0.000660504 0.001413130 13 6 -0.000523966 0.000470327 -0.000376589 14 1 -0.000245743 0.000064635 -0.000158518 15 1 -0.000032580 0.000068928 -0.000045474 16 6 0.001680192 -0.000606680 0.001321626 17 6 -0.000213395 0.000054278 -0.000671202 18 1 -0.000039697 0.000031359 -0.000091932 19 1 -0.000148439 0.000023113 -0.000160984 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162285 RMS 0.001579241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005026766 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.35565 # 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 -0.172805 -1.278544 1.629458 2 6 0 -0.062979 0.069196 1.631344 3 6 0 1.194162 -1.471006 -0.372633 4 6 0 0.472537 -2.073570 0.597767 5 1 0 -0.787285 -1.805356 2.359005 6 1 0 0.291573 -3.146013 0.597152 7 1 0 1.581183 -2.030255 -1.225445 8 1 0 -0.592495 0.684546 2.360091 9 16 0 -1.641760 0.153573 -0.508561 10 8 0 -0.957979 -0.777833 -1.331425 11 8 0 -1.883381 1.544117 -0.600699 12 6 0 1.532988 -0.034362 -0.321355 13 6 0 2.434223 0.473936 -1.177324 14 1 0 2.746125 1.508322 -1.176645 15 1 0 2.919247 -0.112548 -1.944266 16 6 0 0.877790 0.775889 0.740563 17 6 0 1.154529 2.074059 0.946929 18 1 0 0.690227 2.664916 1.723241 19 1 0 1.855767 2.639348 0.349982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352208 0.000000 3 C 2.431874 2.822862 0.000000 4 C 1.453588 2.438545 1.351112 0.000000 5 H 1.089658 2.137300 3.391131 2.181982 0.000000 6 H 2.183745 3.396002 2.135603 1.087604 2.462807 7 H 3.433951 3.907967 1.090795 2.134262 4.302151 8 H 2.136278 1.090924 3.912331 3.441988 2.497509 9 S 2.963092 2.660614 3.271114 3.264104 3.576376 10 O 3.103874 3.208813 2.455907 2.728936 3.834607 11 O 3.983351 3.235935 4.314424 4.480439 4.602200 12 C 2.874612 2.524058 1.476949 2.475422 3.962880 13 C 4.212577 3.780007 2.442964 3.672730 5.298953 14 H 4.915384 4.224566 3.454189 4.598662 5.997189 15 H 4.867426 4.659581 2.700251 4.036574 5.926391 16 C 2.472768 1.475789 2.527416 2.881673 3.471981 17 C 3.669824 2.443404 3.782895 4.217802 4.562286 18 H 4.037882 2.704353 4.663956 4.875174 4.750848 19 H 4.593696 3.453861 4.225506 4.917959 5.547728 6 7 8 9 10 6 H 0.000000 7 H 2.495971 0.000000 8 H 4.308446 4.995107 0.000000 9 S 3.980910 3.958584 3.100332 0.000000 10 O 3.299858 2.833220 3.987408 1.418512 0.000000 11 O 5.306844 5.016936 3.342384 1.414385 2.604186 12 C 3.473779 2.191641 3.496378 3.185810 2.788890 13 C 4.565495 2.645933 4.660331 4.142886 3.619075 14 H 5.552839 3.725722 4.932900 4.640605 4.355554 15 H 4.750304 2.446368 5.612057 4.789034 3.981339 16 C 3.968064 3.497770 2.189282 2.880230 3.174466 17 C 5.302470 4.663328 2.641944 3.691334 4.217448 18 H 5.932444 5.615441 2.443935 4.089737 4.888771 19 H 5.998183 4.935844 3.722336 4.375942 4.735126 11 12 13 14 15 11 O 0.000000 12 C 3.773752 0.000000 13 C 4.485475 1.342860 0.000000 14 H 4.665333 2.140817 1.080388 0.000000 15 H 5.254993 2.135806 1.080468 1.801787 0.000000 16 C 3.164369 1.487770 2.488363 2.775396 3.487861 17 C 3.450346 2.489420 2.951349 2.713449 4.031686 18 H 3.644221 3.489516 4.031773 3.738150 5.112088 19 H 4.010556 2.775536 2.712247 2.098224 3.737311 16 17 18 19 16 C 0.000000 17 C 1.343286 0.000000 18 H 2.137582 1.080439 0.000000 19 H 2.140437 1.080571 1.801383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2536971 1.0159100 0.8826759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1523290554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 -0.000031 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360325038071E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244562 -0.000277155 0.000419227 2 6 0.002598738 -0.000642426 0.002217670 3 6 0.003478200 -0.001017430 0.002480505 4 6 0.000658614 -0.000358752 0.000546894 5 1 -0.000059905 -0.000011235 -0.000041744 6 1 -0.000013525 -0.000010892 0.000006413 7 1 0.000499646 -0.000109180 0.000390241 8 1 0.000327517 -0.000065643 0.000256763 9 16 -0.003833117 0.001752119 -0.004531409 10 8 -0.004786867 0.000386013 -0.003522047 11 8 -0.001422781 0.000943750 0.000537833 12 6 0.001818869 -0.000594749 0.001318670 13 6 -0.000477059 0.000369659 -0.000330463 14 1 -0.000220793 0.000048789 -0.000141213 15 1 -0.000036374 0.000057375 -0.000044097 16 6 0.001584890 -0.000542728 0.001240663 17 6 -0.000187172 0.000028501 -0.000578697 18 1 -0.000040892 0.000026812 -0.000085180 19 1 -0.000132549 0.000017172 -0.000140029 ------------------------------------------------------------------- Cartesian Forces: Max 0.004786867 RMS 0.001455933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258124 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66075 # 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 -0.171513 -1.279871 1.631608 2 6 0 -0.050607 0.066208 1.641760 3 6 0 1.210724 -1.475651 -0.360745 4 6 0 0.475904 -2.075392 0.600546 5 1 0 -0.790788 -1.806467 2.357163 6 1 0 0.291066 -3.147278 0.597907 7 1 0 1.610263 -2.037740 -1.205935 8 1 0 -0.574713 0.681282 2.374643 9 16 0 -1.648695 0.156689 -0.516739 10 8 0 -0.975288 -0.776378 -1.344145 11 8 0 -1.888541 1.547571 -0.598766 12 6 0 1.541440 -0.037327 -0.314757 13 6 0 2.432191 0.475584 -1.179078 14 1 0 2.734628 1.512757 -1.184862 15 1 0 2.917182 -0.109586 -1.947011 16 6 0 0.885345 0.773035 0.746458 17 6 0 1.153696 2.074365 0.944350 18 1 0 0.687738 2.666644 1.718583 19 1 0 1.849090 2.641025 0.341838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351536 0.000000 3 C 2.432772 2.824591 0.000000 4 C 1.454336 2.438810 1.350455 0.000000 5 H 1.089604 2.136955 3.391536 2.182324 0.000000 6 H 2.183970 3.396006 2.135209 1.087709 2.462350 7 H 3.435220 3.910812 1.090835 2.133438 4.302813 8 H 2.135601 1.090926 3.914396 3.442451 2.497176 9 S 2.976771 2.687227 3.296232 3.277870 3.584592 10 O 3.123246 3.237378 2.496939 2.752312 3.846402 11 O 3.989635 3.254597 4.336124 4.489411 4.603493 12 C 2.875145 2.524538 1.476572 2.475249 3.963370 13 C 4.214362 3.780080 2.443147 3.674452 5.300976 14 H 4.917004 4.223723 3.454278 4.600471 5.999313 15 H 4.869919 4.660252 2.700809 4.039093 5.929111 16 C 2.472824 1.475526 2.527520 2.881401 3.472409 17 C 3.671430 2.443240 3.782742 4.218778 4.564856 18 H 4.039907 2.704315 4.664304 4.876657 4.754213 19 H 4.595625 3.453742 4.224708 4.919061 5.550737 6 7 8 9 10 6 H 0.000000 7 H 2.495035 0.000000 8 H 4.308623 4.998773 0.000000 9 S 3.990151 3.988899 3.128693 0.000000 10 O 3.316080 2.880141 4.014301 1.417283 0.000000 11 O 5.312657 5.046260 3.364188 1.413792 2.605832 12 C 3.473929 2.191024 3.496766 3.202405 2.817758 13 C 4.568064 2.644443 4.659690 4.146567 3.633947 14 H 5.555645 3.724335 4.930838 4.636683 4.362223 15 H 4.754015 2.444382 5.612084 4.792057 3.994919 16 C 3.967882 3.498256 2.188875 2.897742 3.198947 17 C 5.303744 4.662787 2.640798 3.696709 4.230428 18 H 5.934218 5.615610 2.442510 4.093343 4.899016 19 H 5.999788 4.933911 3.721251 4.375338 4.743237 11 12 13 14 15 11 O 0.000000 12 C 3.789108 0.000000 13 C 4.489393 1.342968 0.000000 14 H 4.660302 2.140921 1.080385 0.000000 15 H 5.259173 2.135916 1.080445 1.801720 0.000000 16 C 3.178676 1.487724 2.487749 2.774353 3.487428 17 C 3.451656 2.488963 2.949508 2.710774 4.029825 18 H 3.641380 3.489232 4.029926 3.735132 5.110230 19 H 4.006279 2.774768 2.709673 2.094751 3.734369 16 17 18 19 16 C 0.000000 17 C 1.343366 0.000000 18 H 2.137716 1.080439 0.000000 19 H 2.140540 1.080601 1.801339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504639 1.0081120 0.8774342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6745247122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000210 -0.000042 0.000101 Rot= 1.000000 0.000068 -0.000031 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442494348033E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306026 -0.000253042 0.000402092 2 6 0.002317882 -0.000586689 0.001948881 3 6 0.003127816 -0.000900290 0.002258585 4 6 0.000706309 -0.000326107 0.000558953 5 1 -0.000044280 -0.000009170 -0.000033555 6 1 0.000004082 -0.000011490 0.000014368 7 1 0.000442580 -0.000093349 0.000357318 8 1 0.000290691 -0.000061707 0.000225023 9 16 -0.003584323 0.001620371 -0.004178713 10 8 -0.004446578 0.000379514 -0.003284642 11 8 -0.001322211 0.000862423 0.000492971 12 6 0.001691079 -0.000531714 0.001215282 13 6 -0.000420422 0.000275291 -0.000280295 14 1 -0.000196266 0.000034559 -0.000124846 15 1 -0.000036640 0.000045699 -0.000040185 16 6 0.001474413 -0.000480540 0.001146864 17 6 -0.000154190 0.000002670 -0.000482496 18 1 -0.000039714 0.000021506 -0.000076324 19 1 -0.000116254 0.000012063 -0.000119281 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446578 RMS 0.001339806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465263 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 3.96586 # 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 -0.169761 -1.281209 1.633870 2 6 0 -0.038568 0.063246 1.651743 3 6 0 1.227009 -1.480131 -0.348936 4 6 0 0.479835 -2.077214 0.603673 5 1 0 -0.793594 -1.807520 2.355642 6 1 0 0.291649 -3.148605 0.599237 7 1 0 1.638564 -2.044929 -1.186559 8 1 0 -0.557555 0.677961 2.388555 9 16 0 -1.655798 0.159836 -0.524967 10 8 0 -0.992883 -0.774815 -1.357144 11 8 0 -1.893776 1.551027 -0.596843 12 6 0 1.549984 -0.040235 -0.308115 13 6 0 2.430295 0.476902 -1.180715 14 1 0 2.723565 1.516648 -1.192833 15 1 0 2.915009 -0.107076 -1.949699 16 6 0 0.892983 0.770246 0.752383 17 6 0 1.152985 2.074560 0.942049 18 1 0 0.685159 2.668191 1.714117 19 1 0 1.842780 2.642508 0.334290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350959 0.000000 3 C 2.433528 2.826024 0.000000 4 C 1.454959 2.439008 1.349904 0.000000 5 H 1.089553 2.136658 3.391867 2.182602 0.000000 6 H 2.184156 3.395998 2.134886 1.087802 2.461954 7 H 3.436296 3.913200 1.090865 2.132751 4.303364 8 H 2.135013 1.090924 3.916106 3.442814 2.496881 9 S 2.990901 2.713453 3.321302 3.292286 3.593298 10 O 3.143267 3.265956 2.538084 2.776679 3.858883 11 O 3.996232 3.272832 4.357599 4.498822 4.605150 12 C 2.875560 2.524925 1.476238 2.475047 3.963742 13 C 4.215820 3.780107 2.443303 3.675846 5.302628 14 H 4.918291 4.222957 3.454348 4.601912 6.001015 15 H 4.871997 4.660794 2.701308 4.041190 5.931374 16 C 2.472835 1.475291 2.527582 2.881116 3.472731 17 C 3.672800 2.443123 3.782585 4.219580 4.567052 18 H 4.041669 2.704332 4.664586 4.877920 4.757127 19 H 4.597258 3.453656 4.223994 4.919955 5.553295 6 7 8 9 10 6 H 0.000000 7 H 2.494263 0.000000 8 H 4.308760 5.001851 0.000000 9 S 4.000270 4.018894 3.156454 0.000000 10 O 3.333516 2.926910 4.041081 1.416174 0.000000 11 O 5.319138 5.075046 3.385312 1.413228 2.607530 12 C 3.473997 2.190504 3.497078 3.219330 2.847146 13 C 4.570157 2.643200 4.659116 4.150505 3.649120 14 H 5.557906 3.723184 4.929045 4.633121 4.369186 15 H 4.757098 2.442738 5.612079 4.795141 4.008568 16 C 3.967676 3.498656 2.188524 2.915563 3.223943 17 C 5.304798 4.662290 2.639852 3.702373 4.243817 18 H 5.935733 5.615728 2.441356 4.097002 4.909457 19 H 6.001100 4.932216 3.720357 4.375161 4.751845 11 12 13 14 15 11 O 0.000000 12 C 3.804597 0.000000 13 C 4.493578 1.343060 0.000000 14 H 4.655774 2.141005 1.080382 0.000000 15 H 5.263453 2.136015 1.080423 1.801659 0.000000 16 C 3.193127 1.487677 2.487216 2.773447 3.487051 17 C 3.453263 2.488549 2.947908 2.708452 4.028209 18 H 3.638612 3.488970 4.028312 3.732494 5.108609 19 H 4.002522 2.774081 2.707446 2.091758 3.731822 16 17 18 19 16 C 0.000000 17 C 1.343432 0.000000 18 H 2.137831 1.080439 0.000000 19 H 2.140626 1.080626 1.801296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2473790 1.0001993 0.8721069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1962027791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 -0.000030 -0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517607670770E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364075 -0.000231988 0.000391986 2 6 0.002055519 -0.000529227 0.001703084 3 6 0.002810110 -0.000794475 0.002047851 4 6 0.000752816 -0.000298517 0.000572626 5 1 -0.000029694 -0.000007880 -0.000025516 6 1 0.000020115 -0.000012362 0.000022376 7 1 0.000390501 -0.000079445 0.000324599 8 1 0.000254904 -0.000056730 0.000195171 9 16 -0.003355666 0.001490082 -0.003839287 10 8 -0.004137622 0.000380501 -0.003066347 11 8 -0.001222706 0.000784905 0.000444514 12 6 0.001557307 -0.000472606 0.001108215 13 6 -0.000356924 0.000190859 -0.000228424 14 1 -0.000172564 0.000022224 -0.000109413 15 1 -0.000034114 0.000034678 -0.000034661 16 6 0.001355742 -0.000422369 0.001046279 17 6 -0.000115328 -0.000021474 -0.000387328 18 1 -0.000036597 0.000016061 -0.000066274 19 1 -0.000099875 0.000007765 -0.000099448 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137622 RMS 0.001231604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005616537 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.27095 # 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 -0.167500 -1.282558 1.636291 2 6 0 -0.026906 0.060334 1.661267 3 6 0 1.243018 -1.484449 -0.337237 4 6 0 0.484402 -2.079046 0.607191 5 1 0 -0.795619 -1.808545 2.354503 6 1 0 0.293417 -3.150021 0.601238 7 1 0 1.666015 -2.051810 -1.167423 8 1 0 -0.541169 0.674635 2.401717 9 16 0 -1.663091 0.163000 -0.533228 10 8 0 -1.010816 -0.773108 -1.370455 11 8 0 -1.899070 1.554480 -0.594956 12 6 0 1.558554 -0.043073 -0.301488 13 6 0 2.428603 0.477879 -1.182191 14 1 0 2.713033 1.519984 -1.200504 15 1 0 2.912887 -0.105063 -1.952205 16 6 0 0.900633 0.767539 0.758271 17 6 0 1.152454 2.074629 0.940077 18 1 0 0.682617 2.669505 1.709962 19 1 0 1.836945 2.643783 0.327435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350463 0.000000 3 C 2.434160 2.827203 0.000000 4 C 1.455478 2.439152 1.349440 0.000000 5 H 1.089505 2.136399 3.392129 2.182825 0.000000 6 H 2.184306 3.395975 2.134621 1.087886 2.461604 7 H 3.437199 3.915178 1.090887 2.132183 4.303810 8 H 2.134505 1.090917 3.917504 3.443092 2.496629 9 S 3.005536 2.739243 3.346337 3.307424 3.602566 10 O 3.164055 3.294547 2.579401 2.802184 3.872176 11 O 4.003197 3.290595 4.378837 4.508726 4.607260 12 C 2.875861 2.525230 1.475942 2.474810 3.964002 13 C 4.216958 3.780096 2.443418 3.676911 5.303918 14 H 4.919260 4.222272 3.454387 4.602996 6.002317 15 H 4.873662 4.661215 2.701720 4.042852 5.933177 16 C 2.472798 1.475083 2.527610 2.880820 3.472957 17 C 3.673921 2.443029 3.782428 4.220204 4.568875 18 H 4.043134 2.704361 4.664805 4.878948 4.759574 19 H 4.598594 3.453587 4.223368 4.920646 5.555413 6 7 8 9 10 6 H 0.000000 7 H 2.493643 0.000000 8 H 4.308857 5.004391 0.000000 9 S 4.011365 4.048523 3.183454 0.000000 10 O 3.352359 2.973504 4.067654 1.415172 0.000000 11 O 5.326369 5.103222 3.405595 1.412696 2.609225 12 C 3.473991 2.190072 3.497322 3.236537 2.877031 13 C 4.571793 2.642174 4.658612 4.154788 3.664699 14 H 5.559654 3.722238 4.927519 4.630024 4.376552 15 H 4.759565 2.441392 5.612047 4.798430 4.022457 16 C 3.967448 3.498977 2.188228 2.933619 3.249417 17 C 5.305631 4.661845 2.639078 3.708402 4.257687 18 H 5.936971 5.615802 2.440427 4.100831 4.920190 19 H 6.002134 4.930762 3.719626 4.375532 4.761063 11 12 13 14 15 11 O 0.000000 12 C 3.820139 0.000000 13 C 4.498074 1.343136 0.000000 14 H 4.651813 2.141074 1.080379 0.000000 15 H 5.267934 2.136101 1.080404 1.801604 0.000000 16 C 3.207622 1.487630 2.486763 2.772682 3.486729 17 C 3.455239 2.488184 2.946555 2.706496 4.026844 18 H 3.636075 3.488736 4.026940 3.730254 5.107230 19 H 3.999399 2.773489 2.705582 2.089271 3.729687 16 17 18 19 16 C 0.000000 17 C 1.343484 0.000000 18 H 2.137925 1.080439 0.000000 19 H 2.140699 1.080646 1.801254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444431 0.9921610 0.8666866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7168284926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000236 -0.000067 0.000130 Rot= 1.000000 0.000068 -0.000029 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586191503714E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417168 -0.000215053 0.000387804 2 6 0.001812775 -0.000472094 0.001479794 3 6 0.002521138 -0.000698668 0.001848780 4 6 0.000794985 -0.000276068 0.000587340 5 1 -0.000016280 -0.000007306 -0.000017612 6 1 0.000034488 -0.000013496 0.000030224 7 1 0.000343316 -0.000067347 0.000292557 8 1 0.000220792 -0.000051036 0.000167529 9 16 -0.003146254 0.001363529 -0.003518833 10 8 -0.003855263 0.000385634 -0.002863968 11 8 -0.001126587 0.000712094 0.000394739 12 6 0.001422223 -0.000418200 0.001001600 13 6 -0.000289594 0.000118381 -0.000176891 14 1 -0.000149968 0.000011915 -0.000094904 15 1 -0.000029583 0.000024827 -0.000028307 16 6 0.001234407 -0.000369571 0.000943831 17 6 -0.000072039 -0.000042701 -0.000296847 18 1 -0.000032018 0.000010939 -0.000055800 19 1 -0.000083707 0.000004222 -0.000081036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855263 RMS 0.001131602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005688428 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.57605 # 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 -0.164683 -1.283929 1.638921 2 6 0 -0.015668 0.057490 1.670310 3 6 0 1.258734 -1.488606 -0.325686 4 6 0 0.489665 -2.080907 0.611139 5 1 0 -0.796782 -1.809570 2.353817 6 1 0 0.296459 -3.151553 0.604004 7 1 0 1.692541 -2.058367 -1.148636 8 1 0 -0.525696 0.671356 2.414026 9 16 0 -1.670595 0.166171 -0.541510 10 8 0 -1.029120 -0.771228 -1.384093 11 8 0 -1.904410 1.557920 -0.593132 12 6 0 1.567093 -0.045831 -0.294931 13 6 0 2.427181 0.478515 -1.183463 14 1 0 2.703125 1.522772 -1.207808 15 1 0 2.910961 -0.103560 -1.954425 16 6 0 0.908231 0.764927 0.764068 17 6 0 1.152165 2.074557 0.938477 18 1 0 0.680238 2.670553 1.706216 19 1 0 1.831698 2.644838 0.321353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350036 0.000000 3 C 2.434684 2.828164 0.000000 4 C 1.455912 2.439251 1.349048 0.000000 5 H 1.089461 2.136173 3.392330 2.183001 0.000000 6 H 2.184427 3.395937 2.134406 1.087962 2.461288 7 H 3.437951 3.916795 1.090900 2.131719 4.304161 8 H 2.134071 1.090905 3.918628 3.443299 2.496419 9 S 3.020734 2.764551 3.371325 3.323353 3.612481 10 O 3.185706 3.323136 2.620904 2.828943 3.886400 11 O 4.010588 3.307840 4.399810 4.519173 4.609918 12 C 2.876059 2.525465 1.475680 2.474540 3.964158 13 C 4.217798 3.780051 2.443484 3.677663 5.304868 14 H 4.919935 4.221664 3.454389 4.603746 6.003252 15 H 4.874935 4.661523 2.702036 4.044094 5.934542 16 C 2.472715 1.474900 2.527612 2.880512 3.473097 17 C 3.674798 2.442943 3.782274 4.220656 4.570342 18 H 4.044298 2.704380 4.664964 4.879742 4.761563 19 H 4.599644 3.453521 4.222831 4.921147 5.557118 6 7 8 9 10 6 H 0.000000 7 H 2.493160 0.000000 8 H 4.308915 5.006448 0.000000 9 S 4.023530 4.077726 3.209548 0.000000 10 O 3.372779 3.019869 4.093921 1.414267 0.000000 11 O 5.334426 5.130709 3.424886 1.412198 2.610878 12 C 3.473918 2.189715 3.497509 3.253977 2.907370 13 C 4.573009 2.641341 4.658175 4.159498 3.680778 14 H 5.560937 3.721471 4.926244 4.627500 4.384424 15 H 4.761454 2.440311 5.611994 4.802056 4.036744 16 C 3.967202 3.499223 2.187982 2.951845 3.275317 17 C 5.306254 4.661449 2.638453 3.714872 4.272099 18 H 5.937935 5.615837 2.439685 4.104951 4.931306 19 H 6.002915 4.929540 3.719034 4.376571 4.770988 11 12 13 14 15 11 O 0.000000 12 C 3.835658 0.000000 13 C 4.502919 1.343198 0.000000 14 H 4.648488 2.141128 1.080375 0.000000 15 H 5.272707 2.136174 1.080388 1.801552 0.000000 16 C 3.222077 1.487583 2.486386 2.772052 3.486460 17 C 3.457657 2.487872 2.945445 2.704900 4.025723 18 H 3.633918 3.488530 4.025803 3.728406 5.106088 19 H 3.997020 2.772998 2.704075 2.087283 3.727958 16 17 18 19 16 C 0.000000 17 C 1.343523 0.000000 18 H 2.137999 1.080440 0.000000 19 H 2.140760 1.080660 1.801212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416539 0.9839918 0.8611669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2360284352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 -0.000027 -0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648782644942E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463969 -0.000202356 0.000388095 2 6 0.001590453 -0.000416910 0.001278677 3 6 0.002257853 -0.000612001 0.001661689 4 6 0.000830111 -0.000258286 0.000601815 5 1 -0.000004168 -0.000007340 -0.000009925 6 1 0.000047051 -0.000014782 0.000037646 7 1 0.000300822 -0.000056879 0.000261551 8 1 0.000188880 -0.000044948 0.000142328 9 16 -0.002954352 0.001242423 -0.003221031 10 8 -0.003594578 0.000392270 -0.002674100 11 8 -0.001035520 0.000644370 0.000345440 12 6 0.001289382 -0.000368949 0.000898544 13 6 -0.000221381 0.000058570 -0.000127468 14 1 -0.000128689 0.000003644 -0.000081341 15 1 -0.000023796 0.000016422 -0.000021742 16 6 0.001114674 -0.000322775 0.000843349 17 6 -0.000026195 -0.000060272 -0.000213653 18 1 -0.000026457 0.000006435 -0.000045502 19 1 -0.000068060 0.000001364 -0.000064371 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594578 RMS 0.001039728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005667604 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 4.88113 # 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 -0.161276 -1.285332 1.641803 2 6 0 -0.004893 0.054733 1.678849 3 6 0 1.274129 -1.492599 -0.314327 4 6 0 0.495661 -2.082811 0.615552 5 1 0 -0.797015 -1.810630 2.353654 6 1 0 0.300837 -3.153227 0.607611 7 1 0 1.718057 -2.064585 -1.130313 8 1 0 -0.511255 0.668173 2.425395 9 16 0 -1.678326 0.169335 -0.549805 10 8 0 -1.047805 -0.769155 -1.398057 11 8 0 -1.909787 1.561343 -0.591394 12 6 0 1.575544 -0.048499 -0.288491 13 6 0 2.426085 0.478825 -1.184494 14 1 0 2.693934 1.525031 -1.214677 15 1 0 2.909361 -0.102556 -1.956277 16 6 0 0.915721 0.762416 0.769725 17 6 0 1.152178 2.074340 0.937280 18 1 0 0.678142 2.671320 1.702954 19 1 0 1.827142 2.645660 0.316100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349667 0.000000 3 C 2.435116 2.828936 0.000000 4 C 1.456272 2.439312 1.348717 0.000000 5 H 1.089419 2.135977 3.392477 2.183138 0.000000 6 H 2.184522 3.395884 2.134233 1.088031 2.460999 7 H 3.438569 3.918093 1.090905 2.131345 4.304429 8 H 2.133702 1.090891 3.919516 3.443446 2.496251 9 S 3.036551 2.789339 3.396242 3.340125 3.623126 10 O 3.208290 3.351687 2.662559 2.857027 3.901654 11 O 4.018460 3.324530 4.420480 4.530204 4.613217 12 C 2.876167 2.525641 1.475448 2.474241 3.964224 13 C 4.218370 3.779979 2.443504 3.678136 5.305513 14 H 4.920350 4.221130 3.454355 4.604201 6.003861 15 H 4.875854 4.661733 2.702259 4.044955 5.935507 16 C 2.472593 1.474738 2.527592 2.880198 3.473163 17 C 3.675447 2.442858 3.782122 4.220951 4.571484 18 H 4.045178 2.704376 4.665067 4.880318 4.763127 19 H 4.600434 3.453454 4.222375 4.921478 5.558448 6 7 8 9 10 6 H 0.000000 7 H 2.492797 0.000000 8 H 4.308936 5.008079 0.000000 9 S 4.036845 4.106434 3.234611 0.000000 10 O 3.394900 3.065913 4.119780 1.413453 0.000000 11 O 5.343374 5.157425 3.443059 1.411733 2.612458 12 C 3.473790 2.189424 3.497646 3.271606 2.938102 13 C 4.573852 2.640677 4.657802 4.164709 3.697428 14 H 5.561811 3.720859 4.925197 4.625648 4.392895 15 H 4.762826 2.439462 5.611924 4.806138 4.051559 16 C 3.966942 3.499403 2.187781 2.970183 3.301579 17 C 5.306687 4.661100 2.637955 3.721857 4.287095 18 H 5.938644 5.615837 2.439095 4.109477 4.942877 19 H 6.003472 4.928530 3.718559 4.378389 4.781696 11 12 13 14 15 11 O 0.000000 12 C 3.851087 0.000000 13 C 4.508148 1.343247 0.000000 14 H 4.645863 2.141171 1.080371 0.000000 15 H 5.277846 2.136235 1.080375 1.801505 0.000000 16 C 3.236422 1.487538 2.486080 2.771547 3.486240 17 C 3.460584 2.487608 2.944559 2.703639 4.024828 18 H 3.632280 3.488352 4.024884 3.726924 5.105164 19 H 3.995489 2.772602 2.702903 2.085764 3.726605 16 17 18 19 16 C 0.000000 17 C 1.343551 0.000000 18 H 2.138054 1.080441 0.000000 19 H 2.140810 1.080670 1.801173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2390066 0.9756930 0.8555441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7536641452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000279 -0.000093 0.000171 Rot= 1.000000 0.000067 -0.000024 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705910131677E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000503370 -0.000193297 0.000391228 2 6 0.001389146 -0.000364985 0.001099477 3 6 0.002017921 -0.000533910 0.001486931 4 6 0.000856039 -0.000244298 0.000614337 5 1 0.000006539 -0.000007832 -0.000002588 6 1 0.000057654 -0.000016051 0.000044348 7 1 0.000262787 -0.000047929 0.000231893 8 1 0.000159625 -0.000038791 0.000119710 9 16 -0.002777965 0.001128069 -0.002947814 10 8 -0.003350969 0.000398380 -0.002493707 11 8 -0.000950583 0.000581728 0.000297914 12 6 0.001161497 -0.000324940 0.000801231 13 6 -0.000154983 0.000011126 -0.000081608 14 1 -0.000108917 -0.000002683 -0.000068795 15 1 -0.000017402 0.000009552 -0.000015405 16 6 0.000999757 -0.000282054 0.000747700 17 6 0.000020096 -0.000073900 -0.000139408 18 1 -0.000020358 0.000002698 -0.000035798 19 1 -0.000053255 -0.000000884 -0.000049646 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350969 RMS 0.000955657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005550977 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.18621 # 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 -0.157255 -1.286784 1.644980 2 6 0 0.005388 0.052073 1.686874 3 6 0 1.289162 -1.496426 -0.303207 4 6 0 0.502406 -2.084773 0.620450 5 1 0 -0.796264 -1.811756 2.354077 6 1 0 0.306581 -3.155067 0.612110 7 1 0 1.742485 -2.070448 -1.112570 8 1 0 -0.497932 0.665126 2.435768 9 16 0 -1.686297 0.172482 -0.558110 10 8 0 -1.066855 -0.766875 -1.412324 11 8 0 -1.915194 1.564739 -0.589761 12 6 0 1.583859 -0.051071 -0.282209 13 6 0 2.425365 0.478832 -1.185252 14 1 0 2.685536 1.526791 -1.221043 15 1 0 2.908192 -0.102020 -1.957700 16 6 0 0.923058 0.760013 0.775206 17 6 0 1.152549 2.073974 0.936503 18 1 0 0.676440 2.671805 1.700228 19 1 0 1.823370 2.646241 0.311707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349350 0.000000 3 C 2.435468 2.829549 0.000000 4 C 1.456571 2.439344 1.348436 0.000000 5 H 1.089379 2.135805 3.392579 2.183241 0.000000 6 H 2.184593 3.395819 2.134095 1.088093 2.460732 7 H 3.439073 3.919118 1.090904 2.131047 4.304626 8 H 2.133391 1.090874 3.920203 3.443544 2.496120 9 S 3.053036 2.813583 3.421051 3.357771 3.634583 10 O 3.231839 3.380150 2.704293 2.886452 3.918007 11 O 4.026860 3.340638 4.440804 4.541843 4.617240 12 C 2.876200 2.525767 1.475242 2.473920 3.964215 13 C 4.218713 3.779884 2.443482 3.678370 5.305896 14 H 4.920544 4.220660 3.454291 4.604406 6.004191 15 H 4.876467 4.661860 2.702402 4.045489 5.936128 16 C 2.472440 1.474597 2.527553 2.879879 3.473168 17 C 3.675897 2.442769 3.781971 4.221108 4.572339 18 H 4.045804 2.704346 4.665119 4.880701 4.764315 19 H 4.600997 3.453383 4.221989 4.921663 5.559451 6 7 8 9 10 6 H 0.000000 7 H 2.492537 0.000000 8 H 4.308926 5.009344 0.000000 9 S 4.051365 4.134575 3.258561 0.000000 10 O 3.418789 3.111518 4.145131 1.412721 0.000000 11 O 5.353256 5.183293 3.460023 1.411303 2.613946 12 C 3.473621 2.189188 3.497741 3.289380 2.969145 13 C 4.574383 2.640158 4.657484 4.170483 3.714694 14 H 5.562344 3.720382 4.924347 4.624560 4.402037 15 H 4.763759 2.438817 5.611840 4.810773 4.066998 16 C 3.966673 3.499524 2.187620 2.988588 3.328127 17 C 5.306955 4.660790 2.637563 3.729422 4.302693 18 H 5.939128 5.615804 2.438633 4.114515 4.954956 19 H 6.003838 4.927704 3.718184 4.381077 4.793230 11 12 13 14 15 11 O 0.000000 12 C 3.866368 0.000000 13 C 4.513785 1.343285 0.000000 14 H 4.643993 2.141202 1.080365 0.000000 15 H 5.283408 2.136287 1.080364 1.801461 0.000000 16 C 3.250599 1.487495 2.485837 2.771153 3.486062 17 C 3.464080 2.487389 2.943872 2.702677 4.024132 18 H 3.631282 3.488198 4.024161 3.725769 5.104436 19 H 3.994891 2.772290 2.702027 2.084664 3.725585 16 17 18 19 16 C 0.000000 17 C 1.343569 0.000000 18 H 2.138092 1.080444 0.000000 19 H 2.140852 1.080675 1.801136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364945 0.9672727 0.8498180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2698585872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000307 -0.000106 0.000195 Rot= 1.000000 0.000067 -0.000021 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758080536707E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534602 -0.000186841 0.000395593 2 6 0.001209232 -0.000317351 0.000941857 3 6 0.001799570 -0.000464008 0.001324888 4 6 0.000871308 -0.000232991 0.000623145 5 1 0.000015772 -0.000008612 0.000004234 6 1 0.000066157 -0.000017114 0.000050061 7 1 0.000228945 -0.000040354 0.000203889 8 1 0.000133382 -0.000032873 0.000099734 9 16 -0.002615174 0.001021317 -0.002699680 10 8 -0.003120522 0.000402491 -0.002320476 11 8 -0.000872383 0.000524022 0.000253012 12 6 0.001040586 -0.000286082 0.000711107 13 6 -0.000092701 -0.000024928 -0.000040458 14 1 -0.000090800 -0.000007247 -0.000057339 15 1 -0.000010956 0.000004163 -0.000009611 16 6 0.000892013 -0.000247096 0.000658922 17 6 0.000064711 -0.000083654 -0.000074993 18 1 -0.000014121 -0.000000246 -0.000026968 19 1 -0.000039622 -0.000002597 -0.000036921 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120522 RMS 0.000878886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005348305 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 5.49128 # 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 -0.152613 -1.288296 1.648483 2 6 0 0.015162 0.049520 1.694388 3 6 0 1.303795 -1.500084 -0.292372 4 6 0 0.509889 -2.086804 0.625840 5 1 0 -0.794497 -1.812974 2.355139 6 1 0 0.313675 -3.157085 0.617522 7 1 0 1.765756 -2.075949 -1.095509 8 1 0 -0.485769 0.662247 2.445120 9 16 0 -1.694517 0.175602 -0.566426 10 8 0 -1.086230 -0.764386 -1.426853 11 8 0 -1.920627 1.568102 -0.588254 12 6 0 1.591998 -0.053544 -0.276119 13 6 0 2.425057 0.478564 -1.185717 14 1 0 2.677993 1.528090 -1.226852 15 1 0 2.907531 -0.101905 -1.958659 16 6 0 0.930208 0.757716 0.780484 17 6 0 1.153320 2.073464 0.936151 18 1 0 0.675223 2.672020 1.698069 19 1 0 1.820446 2.646580 0.308182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349076 0.000000 3 C 2.435754 2.830029 0.000000 4 C 1.456819 2.439350 1.348200 0.000000 5 H 1.089342 2.135655 3.392646 2.183318 0.000000 6 H 2.184645 3.395742 2.133986 1.088150 2.460486 7 H 3.439481 3.919914 1.090897 2.130813 4.304767 8 H 2.133130 1.090855 3.920724 3.443602 2.496023 9 S 3.070226 2.837284 3.445709 3.376298 3.646918 10 O 3.256350 3.408468 2.746000 2.917178 3.935493 11 O 4.035824 3.356162 4.460741 4.554093 4.622056 12 C 2.876173 2.525853 1.475060 2.473588 3.964148 13 C 4.218869 3.779772 2.443427 3.678412 5.306065 14 H 4.920560 4.220247 3.454202 4.604411 6.004295 15 H 4.876831 4.661919 2.702478 4.045757 5.936465 16 C 2.472264 1.474474 2.527498 2.879562 3.473125 17 C 3.676182 2.442679 3.781819 4.221153 4.572956 18 H 4.046217 2.704294 4.665127 4.880924 4.765186 19 H 4.601371 3.453308 4.221660 4.921726 5.560178 6 7 8 9 10 6 H 0.000000 7 H 2.492362 0.000000 8 H 4.308889 5.010303 0.000000 9 S 4.067108 4.162079 3.281358 0.000000 10 O 3.444446 3.156550 4.169894 1.412065 0.000000 11 O 5.364083 5.208246 3.475737 1.410907 2.615333 12 C 3.473423 2.188998 3.497802 3.307260 3.000398 13 C 4.574663 2.639763 4.657212 4.176865 3.732587 14 H 5.562605 3.720017 4.923662 4.624309 4.411895 15 H 4.764338 2.438345 5.611745 4.816033 4.083115 16 C 3.966401 3.499592 2.187492 3.007027 3.354870 17 C 5.307087 4.660509 2.637259 3.737620 4.318885 18 H 5.939424 5.615741 2.438273 4.120159 4.967569 19 H 6.004046 4.927029 3.717890 4.384705 4.805601 11 12 13 14 15 11 O 0.000000 12 C 3.881456 0.000000 13 C 4.519847 1.343314 0.000000 14 H 4.642921 2.141225 1.080359 0.000000 15 H 5.289428 2.136330 1.080354 1.801420 0.000000 16 C 3.264572 1.487453 2.485647 2.770852 3.485923 17 C 3.468192 2.487208 2.943356 2.701970 4.023607 18 H 3.631025 3.488065 4.023604 3.724892 5.103873 19 H 3.995289 2.772050 2.701403 2.083922 3.724848 16 17 18 19 16 C 0.000000 17 C 1.343579 0.000000 18 H 2.138116 1.080447 0.000000 19 H 2.140887 1.080677 1.801102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2341094 0.9587446 0.8439920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7849744243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000336 -0.000118 0.000218 Rot= 1.000000 0.000065 -0.000019 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805766393006E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000557241 -0.000181784 0.000399719 2 6 0.001050749 -0.000274754 0.000805266 3 6 0.001601396 -0.000401979 0.001175943 4 6 0.000875166 -0.000223212 0.000626662 5 1 0.000023510 -0.000009500 0.000010393 6 1 0.000072501 -0.000017805 0.000054552 7 1 0.000199002 -0.000034016 0.000177826 8 1 0.000110422 -0.000027459 0.000082409 9 16 -0.002464333 0.000922724 -0.002475926 10 8 -0.002900246 0.000403630 -0.002152998 11 8 -0.000801091 0.000470944 0.000211172 12 6 0.000928148 -0.000252060 0.000628980 13 6 -0.000036388 -0.000051031 -0.000004736 14 1 -0.000074471 -0.000010288 -0.000047054 15 1 -0.000004880 0.000000115 -0.000004547 16 6 0.000793068 -0.000217333 0.000578318 17 6 0.000105733 -0.000089891 -0.000020645 18 1 -0.000008086 -0.000002442 -0.000019161 19 1 -0.000027438 -0.000003861 -0.000026173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900246 RMS 0.000808803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005081615 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 5.79636 # 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 -0.147354 -1.289880 1.652335 2 6 0 0.024436 0.047075 1.701412 3 6 0 1.317992 -1.503571 -0.281861 4 6 0 0.518072 -2.088908 0.631710 5 1 0 -0.791705 -1.814307 2.356874 6 1 0 0.322060 -3.159281 0.623831 7 1 0 1.787822 -2.081084 -1.079216 8 1 0 -0.474760 0.659555 2.453472 9 16 0 -1.702993 0.178687 -0.574757 10 8 0 -1.105868 -0.761691 -1.441586 11 8 0 -1.926087 1.571422 -0.586888 12 6 0 1.599930 -0.055917 -0.270242 13 6 0 2.425179 0.478056 -1.185877 14 1 0 2.671343 1.528975 -1.232062 15 1 0 2.907424 -0.102158 -1.959143 16 6 0 0.937153 0.755523 0.785548 17 6 0 1.154521 2.072817 0.936219 18 1 0 0.674561 2.671984 1.696488 19 1 0 1.818403 2.646680 0.305503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.435985 2.830400 0.000000 4 C 1.457023 2.439337 1.347999 0.000000 5 H 1.089306 2.135524 3.392684 2.183373 0.000000 6 H 2.184681 3.395656 2.133901 1.088201 2.460258 7 H 3.439809 3.920520 1.090888 2.130632 4.304863 8 H 2.132911 1.090836 3.921112 3.443629 2.495952 9 S 3.088145 2.860468 3.470177 3.395685 3.660182 10 O 3.281780 3.436586 2.787551 2.949108 3.954111 11 O 4.045375 3.371126 4.480253 4.566937 4.627712 12 C 2.876103 2.525906 1.474898 2.473253 3.964037 13 C 4.218883 3.779649 2.443349 3.678312 5.306068 14 H 4.920442 4.219882 3.454096 4.604269 6.004224 15 H 4.877000 4.661925 2.702504 4.045824 5.936583 16 C 2.472074 1.474366 2.527431 2.879250 3.473045 17 C 3.676334 2.442589 3.781666 4.221108 4.573378 18 H 4.046463 2.704225 4.665097 4.881018 4.765801 19 H 4.601593 3.453233 4.221373 4.921693 5.560683 6 7 8 9 10 6 H 0.000000 7 H 2.492256 0.000000 8 H 4.308830 5.011014 0.000000 9 S 4.084052 4.188894 3.303023 0.000000 10 O 3.471795 3.200866 4.194009 1.411475 0.000000 11 O 5.375831 5.232237 3.490221 1.410542 2.616617 12 C 3.473210 2.188845 3.497835 3.325217 3.031749 13 C 4.574754 2.639469 4.656978 4.183885 3.751087 14 H 5.562663 3.719744 4.923110 4.624948 4.422485 15 H 4.764648 2.438017 5.611644 4.821965 4.099922 16 C 3.966129 3.499617 2.187391 3.025482 3.381715 17 C 5.307111 4.660251 2.637029 3.746487 4.335638 18 H 5.939571 5.615651 2.437998 4.126481 4.980719 19 H 6.004128 4.926472 3.717665 4.389314 4.818783 11 12 13 14 15 11 O 0.000000 12 C 3.896317 0.000000 13 C 4.526340 1.343336 0.000000 14 H 4.642673 2.141240 1.080352 0.000000 15 H 5.295921 2.136368 1.080346 1.801382 0.000000 16 C 3.278325 1.487414 2.485503 2.770630 3.485816 17 C 3.472952 2.487056 2.942980 2.701473 4.023221 18 H 3.631585 3.487948 4.023185 3.724247 5.103448 19 H 3.996717 2.771867 2.700985 2.083477 3.724338 16 17 18 19 16 C 0.000000 17 C 1.343583 0.000000 18 H 2.138128 1.080449 0.000000 19 H 2.140916 1.080676 1.801070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318422 0.9501263 0.8380729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2995494592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 -0.000016 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849398244782E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571272 -0.000177021 0.000402404 2 6 0.000913352 -0.000237603 0.000688851 3 6 0.001422161 -0.000347502 0.001040323 4 6 0.000867592 -0.000213910 0.000623769 5 1 0.000029765 -0.000010343 0.000015749 6 1 0.000076702 -0.000018017 0.000057675 7 1 0.000172649 -0.000028751 0.000153948 8 1 0.000090857 -0.000022736 0.000067661 9 16 -0.002324096 0.000832500 -0.002275004 10 8 -0.002688158 0.000401263 -0.001990758 11 8 -0.000736567 0.000422185 0.000172540 12 6 0.000825197 -0.000222456 0.000555197 13 6 0.000012637 -0.000068793 0.000025169 14 1 -0.000060000 -0.000012089 -0.000037974 15 1 0.000000520 -0.000002788 -0.000000303 16 6 0.000703944 -0.000192077 0.000506644 17 6 0.000141613 -0.000093110 0.000023855 18 1 -0.000002519 -0.000003995 -0.000012440 19 1 -0.000016921 -0.000004756 -0.000017308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688158 RMS 0.000744759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004780932 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 6.10143 # 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 -0.141501 -1.291541 1.656548 2 6 0 0.033243 0.044737 1.707983 3 6 0 1.331725 -1.506891 -0.271704 4 6 0 0.526897 -2.091084 0.638029 5 1 0 -0.787907 -1.815767 2.359300 6 1 0 0.331632 -3.161647 0.630986 7 1 0 1.808659 -2.085859 -1.063753 8 1 0 -0.464842 0.657054 2.460883 9 16 0 -1.711729 0.181730 -0.583112 10 8 0 -1.125693 -0.758799 -1.456458 11 8 0 -1.931576 1.574692 -0.585681 12 6 0 1.607636 -0.058193 -0.264589 13 6 0 2.425737 0.477343 -1.185733 14 1 0 2.665600 1.529494 -1.236653 15 1 0 2.907886 -0.102721 -1.959161 16 6 0 0.943888 0.753427 0.790398 17 6 0 1.156163 2.072043 0.936692 18 1 0 0.674497 2.671722 1.695480 19 1 0 1.817240 2.646553 0.303627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348636 0.000000 3 C 2.436171 2.830683 0.000000 4 C 1.457191 2.439309 1.347830 0.000000 5 H 1.089272 2.135410 3.392702 2.183411 0.000000 6 H 2.184704 3.395564 2.133836 1.088248 2.460047 7 H 3.440073 3.920977 1.090876 2.130493 4.304926 8 H 2.132727 1.090816 3.921396 3.443633 2.495903 9 S 3.106802 2.883194 3.494428 3.415891 3.674402 10 O 3.308059 3.464461 2.828814 2.982099 3.973826 11 O 4.055521 3.385582 4.499318 4.580335 4.634231 12 C 2.876003 2.525936 1.474755 2.472925 3.963898 13 C 4.218795 3.779520 2.443255 3.678114 5.305952 14 H 4.920230 4.219560 3.453980 4.604027 6.004028 15 H 4.877029 4.661895 2.702497 4.045750 5.936541 16 C 2.471877 1.474272 2.527353 2.878947 3.472941 17 C 3.676387 2.442501 3.781509 4.220995 4.573652 18 H 4.046581 2.704148 4.665037 4.881015 4.766219 19 H 4.601700 3.453159 4.221117 4.921587 5.561014 6 7 8 9 10 6 H 0.000000 7 H 2.492201 0.000000 8 H 4.308755 5.011530 0.000000 9 S 4.102137 4.214985 3.323638 0.000000 10 O 3.500700 3.244337 4.217455 1.410945 0.000000 11 O 5.388441 5.255239 3.503558 1.410207 2.617801 12 C 3.472991 2.188721 3.497849 3.343233 3.063085 13 C 4.574713 2.639256 4.656775 4.191559 3.770146 14 H 5.562579 3.719545 4.922661 4.626510 4.433791 15 H 4.764765 2.437805 5.611537 4.828589 4.117391 16 C 3.965863 3.499606 2.187311 3.043956 3.408571 17 C 5.307054 4.660008 2.636856 3.756048 4.352896 18 H 5.939605 5.615538 2.437791 4.133536 4.994385 19 H 6.004114 4.926005 3.717493 4.394915 4.832720 11 12 13 14 15 11 O 0.000000 12 C 3.910938 0.000000 13 C 4.533256 1.343352 0.000000 14 H 4.643257 2.141249 1.080346 0.000000 15 H 5.302882 2.136400 1.080339 1.801345 0.000000 16 C 3.291862 1.487376 2.485396 2.770471 3.485736 17 C 3.478377 2.486928 2.942715 2.701145 4.022946 18 H 3.633014 3.487845 4.022876 3.723786 5.103133 19 H 3.999172 2.771725 2.700729 2.083267 3.724007 16 17 18 19 16 C 0.000000 17 C 1.343582 0.000000 18 H 2.138131 1.080452 0.000000 19 H 2.140939 1.080673 1.801041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296834 0.9414372 0.8320700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8142065719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000396 -0.000136 0.000266 Rot= 1.000000 0.000062 -0.000014 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889360906541E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000577038 -0.000171686 0.000402779 2 6 0.000796236 -0.000205963 0.000591403 3 6 0.001260714 -0.000300138 0.000918020 4 6 0.000849238 -0.000204308 0.000613926 5 1 0.000034612 -0.000011015 0.000020223 6 1 0.000078856 -0.000017715 0.000059373 7 1 0.000149557 -0.000024402 0.000132420 8 1 0.000074664 -0.000018805 0.000055387 9 16 -0.002193367 0.000750531 -0.002094786 10 8 -0.002483266 0.000395250 -0.001834032 11 8 -0.000678442 0.000377461 0.000137042 12 6 0.000732276 -0.000196785 0.000489735 13 6 0.000053639 -0.000079865 0.000049275 14 1 -0.000047417 -0.000012928 -0.000030104 15 1 0.000005048 -0.000004751 0.000003095 16 6 0.000625100 -0.000170624 0.000444131 17 6 0.000171294 -0.000093884 0.000059100 18 1 0.000002400 -0.000005018 -0.000006800 19 1 -0.000008180 -0.000005354 -0.000010185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483266 RMS 0.000686121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004474640 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.40651 # 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 -0.135084 -1.293279 1.661124 2 6 0 0.041634 0.042498 1.714159 3 6 0 1.344978 -1.510047 -0.261921 4 6 0 0.536283 -2.093323 0.644754 5 1 0 -0.783139 -1.817357 2.362415 6 1 0 0.342251 -3.164161 0.638904 7 1 0 1.828268 -2.090287 -1.049152 8 1 0 -0.455904 0.654738 2.467454 9 16 0 -1.720730 0.184726 -0.591504 10 8 0 -1.145621 -0.755723 -1.471403 11 8 0 -1.937101 1.577904 -0.584647 12 6 0 1.615111 -0.060377 -0.259162 13 6 0 2.426721 0.476462 -1.185295 14 1 0 2.660753 1.529695 -1.240623 15 1 0 2.908904 -0.103537 -1.958742 16 6 0 0.950424 0.751419 0.795048 17 6 0 1.158244 2.071156 0.937543 18 1 0 0.675051 2.671261 1.695026 19 1 0 1.816918 2.646220 0.302488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.436323 2.830899 0.000000 4 C 1.457330 2.439269 1.347686 0.000000 5 H 1.089240 2.135309 3.392707 2.183436 0.000000 6 H 2.184715 3.395468 2.133786 1.088291 2.459853 7 H 3.440286 3.921316 1.090863 2.130388 4.304966 8 H 2.132572 1.090796 3.921601 3.443619 2.495870 9 S 3.126196 2.905553 3.518443 3.436852 3.689587 10 O 3.335098 3.492068 2.869658 3.015974 3.994575 11 O 4.066257 3.399614 4.517924 4.594232 4.641617 12 C 2.875887 2.525947 1.474626 2.472611 3.963742 13 C 4.218640 3.779391 2.443154 3.677856 5.305756 14 H 4.919962 4.219274 3.453861 4.603725 6.003752 15 H 4.876963 4.661841 2.702469 4.045586 5.936393 16 C 2.471681 1.474189 2.527268 2.878656 3.472822 17 C 3.676369 2.442418 3.781349 4.220835 4.573813 18 H 4.046609 2.704067 4.664952 4.880941 4.766489 19 H 4.601723 3.453088 4.220881 4.921427 5.561215 6 7 8 9 10 6 H 0.000000 7 H 2.492186 0.000000 8 H 4.308670 5.011898 0.000000 9 S 4.121267 4.240344 3.343340 0.000000 10 O 3.530968 3.286849 4.240249 1.410467 0.000000 11 O 5.401825 5.277253 3.515893 1.409897 2.618892 12 C 3.472776 2.188619 3.497846 3.361304 3.094298 13 C 4.574588 2.639105 4.656596 4.199887 3.789692 14 H 5.562406 3.719403 4.922290 4.629006 4.445771 15 H 4.764756 2.437684 5.611428 4.835902 4.135459 16 C 3.965605 3.499568 2.187247 3.062471 3.435358 17 C 5.306937 4.659775 2.636730 3.766311 4.370591 18 H 5.939554 5.615404 2.437636 4.141358 5.008527 19 H 6.004028 4.925602 3.717364 4.401492 4.847324 11 12 13 14 15 11 O 0.000000 12 C 3.925317 0.000000 13 C 4.540583 1.343364 0.000000 14 H 4.644663 2.141252 1.080340 0.000000 15 H 5.310287 2.136430 1.080333 1.801311 0.000000 16 C 3.305213 1.487340 2.485319 2.770360 3.485678 17 C 3.484469 2.486818 2.942537 2.700948 4.022756 18 H 3.635337 3.487751 4.022653 3.723469 5.102903 19 H 4.002620 2.771614 2.700594 2.083237 3.723809 16 17 18 19 16 C 0.000000 17 C 1.343578 0.000000 18 H 2.138126 1.080454 0.000000 19 H 2.140957 1.080668 1.801013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276230 0.9326965 0.8259939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3295600460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 -0.000012 -0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925993985771E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575233 -0.000165282 0.000400367 2 6 0.000698164 -0.000179562 0.000511407 3 6 0.001115877 -0.000259338 0.000808709 4 6 0.000821299 -0.000193934 0.000597207 5 1 0.000038151 -0.000011444 0.000023779 6 1 0.000079133 -0.000016941 0.000059689 7 1 0.000129396 -0.000020821 0.000113300 8 1 0.000061671 -0.000015672 0.000045433 9 16 -0.002071229 0.000676469 -0.001932962 10 8 -0.002285446 0.000385791 -0.001683601 11 8 -0.000626191 0.000336488 0.000104508 12 6 0.000649494 -0.000174541 0.000432284 13 6 0.000086404 -0.000085769 0.000067894 14 1 -0.000036673 -0.000013072 -0.000023395 15 1 0.000008613 -0.000005974 0.000005679 16 6 0.000556493 -0.000152305 0.000390611 17 6 0.000194284 -0.000092748 0.000085920 18 1 0.000006559 -0.000005631 -0.000002189 19 1 -0.000001231 -0.000005714 -0.000004640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285446 RMS 0.000632321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004185862 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.71159 # 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 -0.128142 -1.295092 1.666055 2 6 0 0.049684 0.040345 1.720012 3 6 0 1.357743 -1.513046 -0.252518 4 6 0 0.546140 -2.095614 0.651830 5 1 0 -0.777457 -1.819075 2.366203 6 1 0 0.353749 -3.166795 0.647477 7 1 0 1.846675 -2.094387 -1.035425 8 1 0 -0.447790 0.652586 2.473320 9 16 0 -1.730003 0.187670 -0.599946 10 8 0 -1.165566 -0.752479 -1.486358 11 8 0 -1.942672 1.581052 -0.583804 12 6 0 1.622359 -0.062474 -0.253951 13 6 0 2.428107 0.475442 -1.184578 14 1 0 2.656768 1.529626 -1.243987 15 1 0 2.910437 -0.104553 -1.957927 16 6 0 0.956786 0.749489 0.799523 17 6 0 1.160747 2.070171 0.938745 18 1 0 0.676217 2.670627 1.695096 19 1 0 1.817369 2.645704 0.302003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348305 0.000000 3 C 2.436448 2.831063 0.000000 4 C 1.457444 2.439222 1.347564 0.000000 5 H 1.089209 2.135221 3.392703 2.183451 0.000000 6 H 2.184718 3.395370 2.133748 1.088330 2.459674 7 H 3.440460 3.921567 1.090850 2.130310 4.304990 8 H 2.132440 1.090776 3.921748 3.443592 2.495849 9 S 3.146316 2.927660 3.542219 3.458491 3.705727 10 O 3.362795 3.519405 2.909968 3.050541 4.016277 11 O 4.077571 3.413330 4.536070 4.608563 4.649853 12 C 2.875765 2.525947 1.474511 2.472316 3.963580 13 C 4.218448 3.779265 2.443052 3.677570 5.305516 14 H 4.919665 4.219021 3.453743 4.603395 6.003431 15 H 4.876842 4.661774 2.702431 4.045374 5.936181 16 C 2.471489 1.474116 2.527177 2.878377 3.472694 17 C 3.676303 2.442341 3.781185 4.220643 4.573894 18 H 4.046574 2.703987 4.664847 4.880818 4.766653 19 H 4.601687 3.453021 4.220658 4.921229 5.561321 6 7 8 9 10 6 H 0.000000 7 H 2.492197 0.000000 8 H 4.308577 5.012157 0.000000 9 S 4.141320 4.264980 3.362318 0.000000 10 O 3.562372 3.328311 4.262448 1.410034 0.000000 11 O 5.415871 5.298298 3.527425 1.409610 2.619898 12 C 3.472571 2.188535 3.497833 3.379441 3.125294 13 C 4.574415 2.639001 4.656435 4.208858 3.809638 14 H 5.562186 3.719304 4.921977 4.632429 4.458361 15 H 4.764673 2.437629 5.611319 4.843882 4.154032 16 C 3.965357 3.499509 2.187195 3.081070 3.462014 17 C 5.306778 4.659547 2.636638 3.777276 4.388645 18 H 5.939444 5.615253 2.437523 4.149962 5.023093 19 H 6.003888 4.925244 3.717269 4.409001 4.862487 11 12 13 14 15 11 O 0.000000 12 C 3.939471 0.000000 13 C 4.548298 1.343373 0.000000 14 H 4.646863 2.141252 1.080334 0.000000 15 H 5.318096 2.136457 1.080326 1.801278 0.000000 16 C 3.318425 1.487306 2.485266 2.770287 3.485638 17 C 3.491217 2.486721 2.942424 2.700849 4.022629 18 H 3.638562 3.487665 4.022497 3.723262 5.102738 19 H 4.006999 2.771523 2.700548 2.083340 3.723707 16 17 18 19 16 C 0.000000 17 C 1.343571 0.000000 18 H 2.138116 1.080456 0.000000 19 H 2.140972 1.080662 1.800988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256509 0.9239216 0.8198554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8461408750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 -0.000010 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959595993379E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566852 -0.000157668 0.000395074 2 6 0.000617485 -0.000157869 0.000447051 3 6 0.000986437 -0.000224419 0.000711749 4 6 0.000785302 -0.000182620 0.000574251 5 1 0.000040521 -0.000011599 0.000026444 6 1 0.000077771 -0.000015795 0.000058742 7 1 0.000111835 -0.000017874 0.000096546 8 1 0.000051586 -0.000013265 0.000037618 9 16 -0.001956886 0.000609804 -0.001787253 10 8 -0.002095195 0.000373301 -0.001540524 11 8 -0.000579220 0.000299002 0.000074743 12 6 0.000576564 -0.000155248 0.000382366 13 6 0.000111198 -0.000087836 0.000081557 14 1 -0.000027669 -0.000012736 -0.000017766 15 1 0.000011213 -0.000006644 0.000007520 16 6 0.000497687 -0.000136550 0.000345581 17 6 0.000210584 -0.000090167 0.000105310 18 1 0.000009925 -0.000005931 0.000001478 19 1 0.000004011 -0.000005885 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095195 RMS 0.000582879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003928015 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 7.01668 # 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 -0.120717 -1.296971 1.671330 2 6 0 0.057483 0.038265 1.725626 3 6 0 1.370022 -1.515899 -0.243495 4 6 0 0.556369 -2.097941 0.659192 5 1 0 -0.770927 -1.820910 2.370635 6 1 0 0.365944 -3.169514 0.656580 7 1 0 1.863918 -2.098182 -1.022558 8 1 0 -0.440313 0.650571 2.478640 9 16 0 -1.739554 0.190561 -0.608455 10 8 0 -1.185443 -0.749081 -1.501269 11 8 0 -1.948297 1.584131 -0.583166 12 6 0 1.629396 -0.064494 -0.248936 13 6 0 2.429864 0.474313 -1.183605 14 1 0 2.653599 1.529330 -1.246773 15 1 0 2.912428 -0.105725 -1.956767 16 6 0 0.963011 0.747625 0.803859 17 6 0 1.163644 2.069102 0.940262 18 1 0 0.677975 2.669848 1.695653 19 1 0 1.818502 2.645033 0.302076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348169 0.000000 3 C 2.436552 2.831187 0.000000 4 C 1.457539 2.439169 1.347460 0.000000 5 H 1.089179 2.135142 3.392693 2.183460 0.000000 6 H 2.184714 3.395270 2.133718 1.088365 2.459511 7 H 3.440603 3.921751 1.090838 2.130251 4.305002 8 H 2.132325 1.090756 3.921852 3.443556 2.495834 9 S 3.167145 2.949655 3.565763 3.480722 3.722798 10 O 3.391049 3.546496 2.949646 3.085600 4.038847 11 O 4.089444 3.426861 4.553768 4.623252 4.658910 12 C 2.875643 2.525939 1.474409 2.472042 3.963420 13 C 4.218242 3.779148 2.442952 3.677278 5.305255 14 H 4.919363 4.218797 3.453629 4.603061 6.003093 15 H 4.876692 4.661702 2.702390 4.045143 5.935939 16 C 2.471305 1.474051 2.527083 2.878113 3.472564 17 C 3.676206 2.442271 3.781018 4.220430 4.573918 18 H 4.046499 2.703912 4.664729 4.880661 4.766742 19 H 4.601611 3.452958 4.220442 4.921007 5.561360 6 7 8 9 10 6 H 0.000000 7 H 2.492225 0.000000 8 H 4.308480 5.012336 0.000000 9 S 4.162156 4.288920 3.380797 0.000000 10 O 3.594665 3.368656 4.284148 1.409640 0.000000 11 O 5.430453 5.318409 3.538391 1.409344 2.620827 12 C 3.472380 2.188465 3.497812 3.397666 3.155998 13 C 4.574224 2.638931 4.656289 4.218455 3.829889 14 H 5.561947 3.719235 4.921709 4.636760 4.471484 15 H 4.764554 2.437623 5.611212 4.852491 4.173000 16 C 3.965118 3.499436 2.187151 3.099808 3.488496 17 C 5.306590 4.659324 2.636573 3.788930 4.406976 18 H 5.939292 5.615090 2.437441 4.159354 5.038027 19 H 6.003712 4.924917 3.717198 4.417381 4.878088 11 12 13 14 15 11 O 0.000000 12 C 3.953424 0.000000 13 C 4.556371 1.343379 0.000000 14 H 4.649820 2.141248 1.080328 0.000000 15 H 5.326259 2.136483 1.080319 1.801246 0.000000 16 C 3.331560 1.487274 2.485231 2.770242 3.485612 17 C 3.498600 2.486634 2.942359 2.700823 4.022548 18 H 3.642678 3.487586 4.022390 3.723136 5.102622 19 H 4.012224 2.771446 2.700563 2.083534 3.723670 16 17 18 19 16 C 0.000000 17 C 1.343562 0.000000 18 H 2.138102 1.080456 0.000000 19 H 2.140983 1.080656 1.800965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237567 0.9151275 0.8136650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3643570121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000476 -0.000153 0.000326 Rot= 1.000000 0.000055 -0.000010 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990430761391E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000553059 -0.000148978 0.000387136 2 6 0.000552273 -0.000140181 0.000396375 3 6 0.000871062 -0.000194652 0.000626233 4 6 0.000743038 -0.000170451 0.000546093 5 1 0.000041888 -0.000011493 0.000028297 6 1 0.000075036 -0.000014412 0.000056722 7 1 0.000096567 -0.000015441 0.000082028 8 1 0.000044041 -0.000011463 0.000031726 9 16 -0.001849598 0.000549890 -0.001655582 10 8 -0.001913391 0.000358335 -0.001405911 11 8 -0.000536928 0.000264793 0.000047584 12 6 0.000512848 -0.000138461 0.000339330 13 6 0.000128695 -0.000087173 0.000090959 14 1 -0.000020248 -0.000012103 -0.000013102 15 1 0.000012910 -0.000006907 0.000008707 16 6 0.000447895 -0.000122892 0.000308284 17 6 0.000220620 -0.000086513 0.000118351 18 1 0.000012518 -0.000006001 0.000004308 19 1 0.000007713 -0.000005898 0.000002463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913391 RMS 0.000537409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003705770 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32178 # 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 -0.112853 -1.298907 1.676935 2 6 0 0.065129 0.036243 1.731093 3 6 0 1.381823 -1.518612 -0.234843 4 6 0 0.566868 -2.100285 0.666775 5 1 0 -0.763618 -1.822848 2.375677 6 1 0 0.378644 -3.172282 0.666079 7 1 0 1.880047 -2.101696 -1.010528 8 1 0 -0.433266 0.648661 2.483591 9 16 0 -1.749389 0.193395 -0.617046 10 8 0 -1.205177 -0.745545 -1.516095 11 8 0 -1.953988 1.587135 -0.582752 12 6 0 1.636242 -0.066444 -0.244094 13 6 0 2.431954 0.473098 -1.182400 14 1 0 2.651187 1.528843 -1.249015 15 1 0 2.914804 -0.107010 -1.955320 16 6 0 0.969141 0.745817 0.808097 17 6 0 1.166899 2.067967 0.942058 18 1 0 0.680291 2.668949 1.696656 19 1 0 1.820207 2.644240 0.302607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348049 0.000000 3 C 2.436641 2.831283 0.000000 4 C 1.457618 2.439112 1.347370 0.000000 5 H 1.089151 2.135071 3.392681 2.183463 0.000000 6 H 2.184704 3.395170 2.133694 1.088397 2.459362 7 H 3.440723 3.921887 1.090826 2.130207 4.305009 8 H 2.132224 1.090736 3.921926 3.443514 2.495823 9 S 3.188662 2.971688 3.589086 3.503457 3.740771 10 O 3.419769 3.573388 2.988612 3.120958 4.062196 11 O 4.101853 3.440346 4.571032 4.638221 4.668754 12 C 2.875526 2.525927 1.474316 2.471791 3.963267 13 C 4.218038 3.779041 2.442858 3.676995 5.304994 14 H 4.919072 4.218601 3.453522 4.602738 6.002759 15 H 4.876536 4.661633 2.702350 4.044914 5.935691 16 C 2.471131 1.473994 2.526988 2.877862 3.472434 17 C 3.676091 2.442207 3.780851 4.220206 4.573903 18 H 4.046400 2.703841 4.664601 4.880483 4.766779 19 H 4.601511 3.452901 4.220233 4.920771 5.561352 6 7 8 9 10 6 H 0.000000 7 H 2.492263 0.000000 8 H 4.308382 5.012459 0.000000 9 S 4.183625 4.312201 3.399029 0.000000 10 O 3.627592 3.407836 4.305478 1.409278 0.000000 11 O 5.445439 5.337629 3.549055 1.409095 2.621687 12 C 3.472204 2.188404 3.497786 3.416008 3.186350 13 C 4.574031 2.638884 4.656157 4.228652 3.850346 14 H 5.561710 3.719186 4.921475 4.641969 4.485054 15 H 4.764424 2.437648 5.611109 4.861679 4.192242 16 C 3.964890 3.499353 2.187114 3.118751 3.514781 17 C 5.306385 4.659105 2.636528 3.801258 4.425506 18 H 5.939113 5.614919 2.437385 4.169524 5.053269 19 H 6.003511 4.924612 3.717145 4.426558 4.894003 11 12 13 14 15 11 O 0.000000 12 C 3.967211 0.000000 13 C 4.564772 1.343385 0.000000 14 H 4.653486 2.141242 1.080323 0.000000 15 H 5.334717 2.136507 1.080313 1.801215 0.000000 16 C 3.344691 1.487245 2.485211 2.770219 3.485598 17 C 3.506591 2.486554 2.942328 2.700846 4.022499 18 H 3.647663 3.487511 4.022319 3.723070 5.102541 19 H 4.018193 2.771377 2.700617 2.083786 3.723674 16 17 18 19 16 C 0.000000 17 C 1.343553 0.000000 18 H 2.138086 1.080456 0.000000 19 H 2.140991 1.080648 1.800942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219300 0.9063266 0.8074327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8844845105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000498 -0.000156 0.000342 Rot= 1.000000 0.000052 -0.000009 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101873465298E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000535134 -0.000139531 0.000377020 2 6 0.000500424 -0.000125733 0.000357324 3 6 0.000768404 -0.000169317 0.000551086 4 6 0.000696311 -0.000157668 0.000514045 5 1 0.000042435 -0.000011166 0.000029449 6 1 0.000071229 -0.000012923 0.000053856 7 1 0.000083283 -0.000013426 0.000069533 8 1 0.000038630 -0.000010125 0.000027519 9 16 -0.001748633 0.000496116 -0.001536225 10 8 -0.001741084 0.000341522 -0.001280680 11 8 -0.000498752 0.000233571 0.000022928 12 6 0.000457466 -0.000123762 0.000302443 13 6 0.000139830 -0.000084652 0.000096838 14 1 -0.000014216 -0.000011292 -0.000009275 15 1 0.000013816 -0.000006897 0.000009348 16 6 0.000406095 -0.000110950 0.000277807 17 6 0.000225129 -0.000082075 0.000126151 18 1 0.000014419 -0.000005908 0.000006426 19 1 0.000010083 -0.000005785 0.000004409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748633 RMS 0.000495609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518496 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.62688 # 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 -0.104588 -1.300888 1.682856 2 6 0 0.072727 0.034263 1.736510 3 6 0 1.393151 -1.521196 -0.226551 4 6 0 0.577539 -2.102628 0.674512 5 1 0 -0.755596 -1.824872 2.381296 6 1 0 0.391661 -3.175063 0.675841 7 1 0 1.895106 -2.104953 -0.999303 8 1 0 -0.426433 0.646822 2.488355 9 16 0 -1.759515 0.196168 -0.625735 10 8 0 -1.224697 -0.741888 -1.530804 11 8 0 -1.959754 1.590058 -0.582577 12 6 0 1.642919 -0.068332 -0.239398 13 6 0 2.434337 0.471819 -1.180986 14 1 0 2.649472 1.528198 -1.250747 15 1 0 2.917487 -0.108376 -1.953642 16 6 0 0.975224 0.744053 0.812280 17 6 0 1.170473 2.066781 0.944100 18 1 0 0.683124 2.667955 1.698064 19 1 0 1.822369 2.643355 0.303492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.436718 2.831357 0.000000 4 C 1.457684 2.439052 1.347294 0.000000 5 H 1.089123 2.135005 3.392668 2.183463 0.000000 6 H 2.184691 3.395071 2.133675 1.088425 2.459226 7 H 3.440825 3.921988 1.090815 2.130175 4.305011 8 H 2.132132 1.090716 3.921978 3.443467 2.495813 9 S 3.210848 2.993914 3.612200 3.526602 3.759612 10 O 3.448874 3.600147 3.026801 3.156436 4.086249 11 O 4.114778 3.453932 4.587879 4.653392 4.679347 12 C 2.875419 2.525914 1.474233 2.471563 3.963123 13 C 4.217845 3.778947 2.442770 3.676731 5.304744 14 H 4.918800 4.218431 3.453422 4.602437 6.002441 15 H 4.876386 4.661570 2.702315 4.044699 5.935452 16 C 2.470967 1.473942 2.526893 2.877625 3.472308 17 C 3.675967 2.442149 3.780686 4.219978 4.573864 18 H 4.046287 2.703775 4.664469 4.880294 4.766782 19 H 4.601397 3.452847 4.220031 4.920529 5.561314 6 7 8 9 10 6 H 0.000000 7 H 2.492306 0.000000 8 H 4.308282 5.012542 0.000000 9 S 4.205575 4.334855 3.417273 0.000000 10 O 3.660907 3.445811 4.326590 1.408946 0.000000 11 O 5.460692 5.355999 3.559690 1.408860 2.622483 12 C 3.472044 2.188351 3.497757 3.434497 3.216306 13 C 4.573848 2.638851 4.656039 4.239419 3.870915 14 H 5.561485 3.719151 4.921270 4.648022 4.498990 15 H 4.764300 2.437693 5.611013 4.871390 4.211630 16 C 3.964673 3.499265 2.187081 3.137970 3.540864 17 C 5.306170 4.658892 2.636497 3.814236 4.444166 18 H 5.938919 5.614744 2.437346 4.180461 5.068767 19 H 6.003295 4.924327 3.717106 4.436448 4.910104 11 12 13 14 15 11 O 0.000000 12 C 3.980865 0.000000 13 C 4.573466 1.343389 0.000000 14 H 4.657815 2.141234 1.080318 0.000000 15 H 5.343406 2.136530 1.080305 1.801186 0.000000 16 C 3.357893 1.487217 2.485203 2.770212 3.485592 17 C 3.515157 2.486480 2.942320 2.700900 4.022472 18 H 3.653490 3.487440 4.022274 3.723044 5.102485 19 H 4.024799 2.771314 2.700694 2.084066 3.723703 16 17 18 19 16 C 0.000000 17 C 1.343543 0.000000 18 H 2.138068 1.080454 0.000000 19 H 2.140997 1.080641 1.800920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201602 0.8975294 0.8011678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4066919058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 -0.000010 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104472324039E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514375 -0.000129714 0.000365360 2 6 0.000459771 -0.000113796 0.000327884 3 6 0.000677073 -0.000147692 0.000485124 4 6 0.000646869 -0.000144599 0.000479491 5 1 0.000042345 -0.000010668 0.000030040 6 1 0.000066638 -0.000011447 0.000050376 7 1 0.000071706 -0.000011752 0.000058822 8 1 0.000034942 -0.000009116 0.000024735 9 16 -0.001653304 0.000447822 -0.001427751 10 8 -0.001579268 0.000323460 -0.001165507 11 8 -0.000464185 0.000205137 0.000000721 12 6 0.000409387 -0.000110814 0.000270944 13 6 0.000145692 -0.000080943 0.000099948 14 1 -0.000009370 -0.000010390 -0.000006155 15 1 0.000014072 -0.000006705 0.000009555 16 6 0.000371145 -0.000100418 0.000253135 17 6 0.000225038 -0.000077102 0.000129783 18 1 0.000015716 -0.000005696 0.000007950 19 1 0.000011358 -0.000005567 0.000005546 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653304 RMS 0.000457237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361316 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.93198 # 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 -0.095958 -1.302901 1.689081 2 6 0 0.080378 0.032312 1.741970 3 6 0 1.404010 -1.523657 -0.218610 4 6 0 0.588286 -2.104952 0.682340 5 1 0 -0.746921 -1.826964 2.387463 6 1 0 0.404813 -3.177823 0.685736 7 1 0 1.909132 -2.107975 -0.988856 8 1 0 -0.419602 0.645025 2.493114 9 16 0 -1.769932 0.198879 -0.634536 10 8 0 -1.243946 -0.738122 -1.545379 11 8 0 -1.965606 1.592897 -0.582656 12 6 0 1.649447 -0.070165 -0.234821 13 6 0 2.436971 0.470492 -1.179385 14 1 0 2.648396 1.527422 -1.252004 15 1 0 2.920397 -0.109797 -1.951788 16 6 0 0.981304 0.742327 0.816455 17 6 0 1.174326 2.065560 0.946353 18 1 0 0.686431 2.666888 1.699837 19 1 0 1.824869 2.642410 0.304633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347844 0.000000 3 C 2.436785 2.831416 0.000000 4 C 1.457739 2.438992 1.347227 0.000000 5 H 1.089097 2.134945 3.392656 2.183460 0.000000 6 H 2.184675 3.394975 2.133659 1.088451 2.459103 7 H 3.440912 3.922063 1.090804 2.130150 4.305010 8 H 2.132048 1.090695 3.922014 3.443416 2.495802 9 S 3.233686 3.016483 3.635111 3.550069 3.779294 10 O 3.478302 3.626853 3.064157 3.191870 4.110943 11 O 4.128198 3.467760 4.604319 4.668690 4.690655 12 C 2.875322 2.525902 1.474158 2.471357 3.962990 13 C 4.217670 3.778868 2.442688 3.676489 5.304514 14 H 4.918555 4.218287 3.453330 4.602161 6.002149 15 H 4.876250 4.661517 2.702283 4.044505 5.935232 16 C 2.470815 1.473895 2.526801 2.877403 3.472186 17 C 3.675840 2.442095 3.780526 4.219754 4.573809 18 H 4.046168 2.703714 4.664336 4.880102 4.766763 19 H 4.601277 3.452796 4.219837 4.920290 5.561257 6 7 8 9 10 6 H 0.000000 7 H 2.492351 0.000000 8 H 4.308183 5.012597 0.000000 9 S 4.227854 4.356906 3.435787 0.000000 10 O 3.694378 3.482545 4.347650 1.408640 0.000000 11 O 5.476082 5.373551 3.570567 1.408640 2.623219 12 C 3.471898 2.188304 3.497726 3.453159 3.245836 13 C 4.573679 2.638827 4.655933 4.250725 3.891510 14 H 5.561280 3.719122 4.921092 4.654881 4.513213 15 H 4.764187 2.437747 5.610927 4.881559 4.231042 16 C 3.964468 3.499176 2.187051 3.157532 3.566753 17 C 5.305954 4.658688 2.636474 3.827841 4.462892 18 H 5.938717 5.614569 2.437320 4.192146 5.084474 19 H 6.003075 4.924061 3.717075 4.446963 4.926273 11 12 13 14 15 11 O 0.000000 12 C 3.994418 0.000000 13 C 4.582418 1.343393 0.000000 14 H 4.662760 2.141225 1.080313 0.000000 15 H 5.352262 2.136553 1.080297 1.801158 0.000000 16 C 3.371240 1.487192 2.485203 2.770215 3.485594 17 C 3.524266 2.486410 2.942325 2.700972 4.022457 18 H 3.660127 3.487372 4.022246 3.723044 5.102445 19 H 4.031931 2.771254 2.700779 2.084349 3.723742 16 17 18 19 16 C 0.000000 17 C 1.343532 0.000000 18 H 2.138049 1.080451 0.000000 19 H 2.141000 1.080633 1.800899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184364 0.8887452 0.7948795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9310823184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000531 -0.000157 0.000370 Rot= 1.000000 0.000047 -0.000011 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106859653529E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491970 -0.000119887 0.000352827 2 6 0.000428238 -0.000103740 0.000306146 3 6 0.000595704 -0.000129148 0.000427172 4 6 0.000596320 -0.000131573 0.000443770 5 1 0.000041803 -0.000010060 0.000030209 6 1 0.000061549 -0.000010072 0.000046515 7 1 0.000061575 -0.000010351 0.000049643 8 1 0.000032588 -0.000008322 0.000023100 9 16 -0.001562939 0.000404392 -0.001329022 10 8 -0.001428766 0.000304711 -0.001060719 11 8 -0.000432796 0.000179288 -0.000019066 12 6 0.000367553 -0.000099336 0.000244046 13 6 0.000147403 -0.000076531 0.000100989 14 1 -0.000005501 -0.000009455 -0.000003617 15 1 0.000013821 -0.000006404 0.000009439 16 6 0.000341877 -0.000091052 0.000233278 17 6 0.000221315 -0.000071778 0.000130230 18 1 0.000016523 -0.000005404 0.000009001 19 1 0.000011765 -0.000005278 0.000006059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562939 RMS 0.000422093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230670 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.23709 # 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 -0.086989 -1.304936 1.695604 2 6 0 0.088181 0.030378 1.747563 3 6 0 1.414397 -1.526001 -0.211012 4 6 0 0.599021 -2.107242 0.690202 5 1 0 -0.737637 -1.829107 2.394157 6 1 0 0.417934 -3.180532 0.695646 7 1 0 1.922147 -2.110777 -0.979166 8 1 0 -0.412573 0.643239 2.498040 9 16 0 -1.780637 0.201521 -0.643461 10 8 0 -1.262873 -0.734262 -1.559813 11 8 0 -1.971550 1.595643 -0.583000 12 6 0 1.655844 -0.071947 -0.230337 13 6 0 2.439818 0.469131 -1.177614 14 1 0 2.647911 1.526538 -1.252811 15 1 0 2.923455 -0.111249 -1.949805 16 6 0 0.987423 0.740631 0.820662 17 6 0 1.178418 2.064321 0.948787 18 1 0 0.690171 2.665769 1.701942 19 1 0 1.827595 2.641435 0.305936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347756 0.000000 3 C 2.436845 2.831463 0.000000 4 C 1.457786 2.438932 1.347169 0.000000 5 H 1.089071 2.134888 3.392644 2.183455 0.000000 6 H 2.184657 3.394880 2.133645 1.088473 2.458991 7 H 3.440988 3.922120 1.090795 2.130132 4.305008 8 H 2.131969 1.090673 3.922038 3.443362 2.495787 9 S 3.257158 3.039534 3.657811 3.573767 3.799793 10 O 3.508007 3.653594 3.100627 3.227118 4.136235 11 O 4.142096 3.481963 4.620354 4.684040 4.702650 12 C 2.875236 2.525892 1.474091 2.471173 3.962870 13 C 4.217517 3.778804 2.442613 3.676271 5.304307 14 H 4.918340 4.218170 3.453244 4.601913 6.001888 15 H 4.876133 4.661477 2.702255 4.044332 5.935035 16 C 2.470673 1.473852 2.526713 2.877196 3.472070 17 C 3.675715 2.442045 3.780375 4.219539 4.573745 18 H 4.046049 2.703656 4.664208 4.879914 4.766729 19 H 4.601158 3.452748 4.219656 4.920060 5.561190 6 7 8 9 10 6 H 0.000000 7 H 2.492394 0.000000 8 H 4.308085 5.012632 0.000000 9 S 4.250318 4.378359 3.454814 0.000000 10 O 3.727793 3.517996 4.368831 1.408356 0.000000 11 O 5.491486 5.390303 3.581939 1.408432 2.623898 12 C 3.471768 2.188262 3.497696 3.472011 3.274916 13 C 4.573528 2.638805 4.655843 4.262531 3.912051 14 H 5.561096 3.719096 4.920940 4.662511 4.527659 15 H 4.764090 2.437801 5.610852 4.892120 4.250363 16 C 3.964274 3.499088 2.187022 3.177492 3.592465 17 C 5.305743 4.658496 2.636457 3.842042 4.481634 18 H 5.938517 5.614401 2.437302 4.204560 5.100356 19 H 6.002860 4.923815 3.717049 4.458013 4.942402 11 12 13 14 15 11 O 0.000000 12 C 4.007894 0.000000 13 C 4.591596 1.343396 0.000000 14 H 4.668280 2.141215 1.080309 0.000000 15 H 5.361223 2.136575 1.080289 1.801130 0.000000 16 C 3.384795 1.487168 2.485211 2.770228 3.485600 17 C 3.533883 2.486345 2.942337 2.701047 4.022450 18 H 3.667546 3.487308 4.022229 3.723058 5.102416 19 H 4.039480 2.771197 2.700860 2.084612 3.723781 16 17 18 19 16 C 0.000000 17 C 1.343522 0.000000 18 H 2.138029 1.080447 0.000000 19 H 2.141002 1.080625 1.800878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167478 0.8799832 0.7885771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4577401843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 -0.000013 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109054237724E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468961 -0.000110356 0.000340019 2 6 0.000403901 -0.000095058 0.000290397 3 6 0.000523006 -0.000113157 0.000376132 4 6 0.000546033 -0.000118874 0.000408062 5 1 0.000040971 -0.000009388 0.000030081 6 1 0.000056210 -0.000008851 0.000042481 7 1 0.000052665 -0.000009167 0.000041760 8 1 0.000031232 -0.000007664 0.000022349 9 16 -0.001476907 0.000365276 -0.001239131 10 8 -0.001290142 0.000285758 -0.000966304 11 8 -0.000404223 0.000155824 -0.000036438 12 6 0.000330936 -0.000089077 0.000221015 13 6 0.000146012 -0.000071769 0.000100566 14 1 -0.000002406 -0.000008518 -0.000001539 15 1 0.000013201 -0.000006042 0.000009094 16 6 0.000317190 -0.000082653 0.000217286 17 6 0.000214893 -0.000066282 0.000128369 18 1 0.000016953 -0.000005060 0.000009686 19 1 0.000011513 -0.000004944 0.000006114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476907 RMS 0.000389990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003124713 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.54219 # 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 -0.077704 -1.306980 1.702424 2 6 0 0.096220 0.028454 1.753371 3 6 0 1.424298 -1.528230 -0.203755 4 6 0 0.609662 -2.109481 0.698046 5 1 0 -0.727779 -1.831287 2.401370 6 1 0 0.430870 -3.183164 0.705464 7 1 0 1.934152 -2.113374 -0.970221 8 1 0 -0.405164 0.641443 2.503290 9 16 0 -1.791619 0.204090 -0.652521 10 8 0 -1.281437 -0.730322 -1.574106 11 8 0 -1.977590 1.598289 -0.583620 12 6 0 1.662121 -0.073681 -0.225926 13 6 0 2.442843 0.467747 -1.175690 14 1 0 2.647975 1.525562 -1.253188 15 1 0 2.926592 -0.112716 -1.947736 16 6 0 0.993617 0.738962 0.824941 17 6 0 1.182710 2.063078 0.951376 18 1 0 0.694307 2.664615 1.704350 19 1 0 1.830441 2.640457 0.307318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347676 0.000000 3 C 2.436900 2.831502 0.000000 4 C 1.457825 2.438873 1.347119 0.000000 5 H 1.089046 2.134833 3.392633 2.183450 0.000000 6 H 2.184638 3.394789 2.133632 1.088493 2.458890 7 H 3.441056 3.922164 1.090786 2.130118 4.305006 8 H 2.131894 1.090651 3.922054 3.443306 2.495769 9 S 3.281250 3.063185 3.680278 3.597609 3.821095 10 O 3.537959 3.680460 3.136164 3.262056 4.162099 11 O 4.156460 3.496656 4.635975 4.699373 4.715315 12 C 2.875161 2.525885 1.474030 2.471007 3.962762 13 C 4.217387 3.778758 2.442543 3.676077 5.304126 14 H 4.918157 4.218079 3.453164 4.601692 6.001662 15 H 4.876036 4.661452 2.702228 4.044181 5.934866 16 C 2.470543 1.473813 2.526631 2.877004 3.471961 17 C 3.675596 2.441997 3.780236 4.219337 4.573678 18 H 4.045933 2.703601 4.664087 4.879734 4.766687 19 H 4.601043 3.452702 4.219491 4.919846 5.561118 6 7 8 9 10 6 H 0.000000 7 H 2.492434 0.000000 8 H 4.307987 5.012653 0.000000 9 S 4.272829 4.399197 3.474576 0.000000 10 O 3.760967 3.552115 4.390302 1.408094 0.000000 11 O 5.506789 5.406258 3.594036 1.408235 2.624523 12 C 3.471650 2.188224 3.497669 3.491053 3.303528 13 C 4.573393 2.638782 4.655771 4.274796 3.932476 14 H 5.560933 3.719068 4.920818 4.670876 4.542277 15 H 4.764006 2.437849 5.610792 4.903005 4.269490 16 C 3.964093 3.499004 2.186996 3.197893 3.618023 17 C 5.305544 4.658320 2.636442 3.856806 4.500351 18 H 5.938325 5.614243 2.437287 4.217684 5.116389 19 H 6.002657 4.923593 3.717025 4.469507 4.958396 11 12 13 14 15 11 O 0.000000 12 C 4.021309 0.000000 13 C 4.600967 1.343399 0.000000 14 H 4.674341 2.141204 1.080304 0.000000 15 H 5.370228 2.136596 1.080281 1.801104 0.000000 16 C 3.398611 1.487147 2.485223 2.770246 3.485611 17 C 3.543972 2.486285 2.942349 2.701116 4.022443 18 H 3.675717 3.487247 4.022217 3.723076 5.102391 19 H 4.047343 2.771141 2.700928 2.084834 3.723812 16 17 18 19 16 C 0.000000 17 C 1.343512 0.000000 18 H 2.138010 1.080442 0.000000 19 H 2.141003 1.080617 1.800856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150837 0.8712531 0.7822708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9867743796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000553 -0.000155 0.000391 Rot= 1.000000 0.000041 -0.000016 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111073801456E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446206 -0.000101334 0.000327462 2 6 0.000385048 -0.000087370 0.000279094 3 6 0.000457848 -0.000099276 0.000331040 4 6 0.000497109 -0.000106720 0.000373320 5 1 0.000039986 -0.000008693 0.000029759 6 1 0.000050820 -0.000007799 0.000038435 7 1 0.000044771 -0.000008154 0.000034966 8 1 0.000030598 -0.000007088 0.000022228 9 16 -0.001394613 0.000329976 -0.001157232 10 8 -0.001163668 0.000267027 -0.000881979 11 8 -0.000378165 0.000134545 -0.000051450 12 6 0.000298626 -0.000079849 0.000201191 13 6 0.000142450 -0.000066891 0.000099180 14 1 0.000000074 -0.000007604 0.000000169 15 1 0.000012336 -0.000005650 0.000008614 16 6 0.000296074 -0.000075062 0.000204308 17 6 0.000206611 -0.000060769 0.000124931 18 1 0.000017100 -0.000004688 0.000010094 19 1 0.000010788 -0.000004600 0.000005870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394613 RMS 0.000360736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048189 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.84729 # 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 -0.068116 -1.309025 1.709543 2 6 0 0.104571 0.026534 1.759467 3 6 0 1.433695 -1.530346 -0.196841 4 6 0 0.620137 -2.111656 0.705829 5 1 0 -0.717366 -1.833490 2.409101 6 1 0 0.443490 -3.185698 0.715100 7 1 0 1.945133 -2.115773 -0.962021 8 1 0 -0.397218 0.639619 2.509003 9 16 0 -1.802858 0.206580 -0.661720 10 8 0 -1.299608 -0.726316 -1.588268 11 8 0 -1.983730 1.600827 -0.584521 12 6 0 1.668279 -0.075367 -0.221570 13 6 0 2.446015 0.466351 -1.173621 14 1 0 2.648559 1.524510 -1.253148 15 1 0 2.929744 -0.114182 -1.945615 16 6 0 0.999910 0.737319 0.829321 17 6 0 1.187168 2.061844 0.954096 18 1 0 0.698807 2.663445 1.707037 19 1 0 1.833312 2.639500 0.308706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.436949 2.831534 0.000000 4 C 1.457859 2.438815 1.347075 0.000000 5 H 1.089022 2.134781 3.392623 2.183443 0.000000 6 H 2.184619 3.394702 2.133620 1.088511 2.458799 7 H 3.441115 3.922199 1.090777 2.130107 4.305002 8 H 2.131820 1.090628 3.922063 3.443249 2.495745 9 S 3.305946 3.087531 3.702471 3.621507 3.843191 10 O 3.568148 3.707537 3.170721 3.296585 4.188531 11 O 4.171277 3.511934 4.651164 4.714622 4.728635 12 C 2.875097 2.525882 1.473976 2.470859 3.962667 13 C 4.217280 3.778731 2.442476 3.675906 5.303974 14 H 4.918006 4.218016 3.453089 4.601498 6.001473 15 H 4.875961 4.661442 2.702202 4.044050 5.934726 16 C 2.470424 1.473777 2.526555 2.876828 3.471858 17 C 3.675486 2.441952 3.780113 4.219154 4.573611 18 H 4.045825 2.703547 4.663978 4.879570 4.766641 19 H 4.600938 3.452658 4.219346 4.919653 5.561048 6 7 8 9 10 6 H 0.000000 7 H 2.492470 0.000000 8 H 4.307892 5.012664 0.000000 9 S 4.295260 4.419382 3.495258 0.000000 10 O 3.793738 3.584846 4.412223 1.407851 0.000000 11 O 5.521887 5.421401 3.607053 1.408049 2.625096 12 C 3.471544 2.188189 3.497644 3.510273 3.331659 13 C 4.573274 2.638754 4.655718 4.287475 3.952731 14 H 5.560790 3.719035 4.920728 4.679940 4.557033 15 H 4.763935 2.437884 5.610750 4.914142 4.288336 16 C 3.963927 3.498927 2.186971 3.218757 3.643453 17 C 5.305363 4.658164 2.636425 3.872095 4.519016 18 H 5.938148 5.614100 2.437272 4.231492 5.132561 19 H 6.002474 4.923400 3.717001 4.481357 4.974175 11 12 13 14 15 11 O 0.000000 12 C 4.034666 0.000000 13 C 4.610500 1.343403 0.000000 14 H 4.680917 2.141193 1.080300 0.000000 15 H 5.379225 2.136616 1.080272 1.801079 0.000000 16 C 3.412726 1.487128 2.485240 2.770269 3.485625 17 C 3.554500 2.486228 2.942358 2.701169 4.022435 18 H 3.684617 3.487190 4.022207 3.723090 5.102368 19 H 4.055429 2.771088 2.700976 2.084998 3.723827 16 17 18 19 16 C 0.000000 17 C 1.343503 0.000000 18 H 2.137992 1.080436 0.000000 19 H 2.141002 1.080609 1.800834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134343 0.8625657 0.7759712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5183490956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000559 -0.000152 0.000400 Rot= 1.000000 0.000038 -0.000019 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112935021824E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424288 -0.000092940 0.000315470 2 6 0.000370243 -0.000080423 0.000270972 3 6 0.000399235 -0.000087154 0.000291069 4 6 0.000450379 -0.000095241 0.000340259 5 1 0.000038963 -0.000008003 0.000029319 6 1 0.000045548 -0.000006914 0.000034518 7 1 0.000037727 -0.000007267 0.000029097 8 1 0.000030461 -0.000006576 0.000022506 9 16 -0.001315516 0.000298031 -0.001082564 10 8 -0.001049310 0.000248855 -0.000807193 11 8 -0.000354368 0.000115290 -0.000064181 12 6 0.000269850 -0.000071522 0.000183997 13 6 0.000137475 -0.000062057 0.000097208 14 1 0.000002082 -0.000006728 0.000001588 15 1 0.000011329 -0.000005248 0.000008069 16 6 0.000277686 -0.000068158 0.000193623 17 6 0.000197148 -0.000055363 0.000120497 18 1 0.000017049 -0.000004306 0.000010296 19 1 0.000009732 -0.000004275 0.000005450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315516 RMS 0.000334126 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003006700 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.15239 # 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 -0.058238 -1.311062 1.716968 2 6 0 0.113293 0.024614 1.765911 3 6 0 1.442558 -1.532346 -0.190277 4 6 0 0.630383 -2.113756 0.713515 5 1 0 -0.706406 -1.835705 2.417357 6 1 0 0.455678 -3.188115 0.724479 7 1 0 1.955060 -2.117979 -0.954577 8 1 0 -0.388606 0.637756 2.515294 9 16 0 -1.814324 0.208985 -0.671061 10 8 0 -1.317366 -0.722259 -1.602314 11 8 0 -1.989968 1.603248 -0.585704 12 6 0 1.674317 -0.077004 -0.217260 13 6 0 2.449307 0.464952 -1.171416 14 1 0 2.649641 1.523394 -1.252694 15 1 0 2.932860 -0.115636 -1.943467 16 6 0 1.006320 0.735703 0.833828 17 6 0 1.191759 2.060632 0.956928 18 1 0 0.703642 2.662273 1.709984 19 1 0 1.836125 2.638585 0.310039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347534 0.000000 3 C 2.436994 2.831562 0.000000 4 C 1.457887 2.438759 1.347036 0.000000 5 H 1.088998 2.134731 3.392614 2.183436 0.000000 6 H 2.184600 3.394619 2.133608 1.088527 2.458717 7 H 3.441168 3.922227 1.090769 2.130098 4.304999 8 H 2.131749 1.090605 3.922068 3.443190 2.495716 9 S 3.331226 3.112640 3.724335 3.645376 3.866079 10 O 3.598573 3.734908 3.204258 3.330623 4.215541 11 O 4.186536 3.527872 4.665892 4.729728 4.742605 12 C 2.875044 2.525883 1.473927 2.470728 3.962584 13 C 4.217199 3.778723 2.442412 3.675757 5.303852 14 H 4.917890 4.217983 3.453017 4.601330 6.001323 15 H 4.875909 4.661449 2.702173 4.043938 5.934617 16 C 2.470317 1.473745 2.526488 2.876668 3.471762 17 C 3.675387 2.441907 3.780009 4.218993 4.573546 18 H 4.045726 2.703495 4.663885 4.879423 4.766594 19 H 4.600844 3.452616 4.219227 4.919486 5.560982 6 7 8 9 10 6 H 0.000000 7 H 2.492502 0.000000 8 H 4.307798 5.012668 0.000000 9 S 4.317492 4.438851 3.517012 0.000000 10 O 3.825977 3.616126 4.434741 1.407627 0.000000 11 O 5.536690 5.435701 3.621149 1.407873 2.625619 12 C 3.471450 2.188157 3.497624 3.529637 3.359299 13 C 4.573169 2.638718 4.655689 4.300515 3.972779 14 H 5.560666 3.718994 4.920674 4.689664 4.571907 15 H 4.763874 2.437903 5.610729 4.925459 4.306831 16 C 3.963775 3.498857 2.186947 3.240086 3.668781 17 C 5.305204 4.658033 2.636406 3.887863 4.537610 18 H 5.937992 5.613978 2.437252 4.245957 5.148869 19 H 6.002319 4.923241 3.716973 4.493472 4.989676 11 12 13 14 15 11 O 0.000000 12 C 4.047960 0.000000 13 C 4.620167 1.343407 0.000000 14 H 4.687987 2.141181 1.080296 0.000000 15 H 5.388165 2.136636 1.080263 1.801055 0.000000 16 C 3.427163 1.487110 2.485261 2.770295 3.485642 17 C 3.565431 2.486175 2.942358 2.701198 4.022420 18 H 3.694219 3.487136 4.022193 3.723093 5.102342 19 H 4.063652 2.771038 2.700996 2.085088 3.723822 16 17 18 19 16 C 0.000000 17 C 1.343494 0.000000 18 H 2.137975 1.080428 0.000000 19 H 2.141002 1.080602 1.800812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117904 0.8539330 0.7696899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0526991306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 -0.000023 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114653443780E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403589 -0.000085234 0.000304202 2 6 0.000358299 -0.000074046 0.000264969 3 6 0.000346366 -0.000076523 0.000255556 4 6 0.000406396 -0.000084513 0.000309365 5 1 0.000037971 -0.000007334 0.000028797 6 1 0.000040505 -0.000006164 0.000030819 7 1 0.000031393 -0.000006462 0.000024027 8 1 0.000030653 -0.000006124 0.000022985 9 16 -0.001239092 0.000269022 -0.001014341 10 8 -0.000946770 0.000231521 -0.000741221 11 8 -0.000332635 0.000097898 -0.000074760 12 6 0.000243976 -0.000063985 0.000168954 13 6 0.000131673 -0.000057369 0.000094917 14 1 0.000003731 -0.000005907 0.000002783 15 1 0.000010250 -0.000004841 0.000007506 16 6 0.000261356 -0.000061848 0.000184653 17 6 0.000187020 -0.000050164 0.000115488 18 1 0.000016869 -0.000003931 0.000010347 19 1 0.000008450 -0.000003997 0.000004955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239092 RMS 0.000309935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011236 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.45749 # 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 -0.048075 -1.313081 1.724706 2 6 0 0.122431 0.022695 1.772748 3 6 0 1.450858 -1.534230 -0.184073 4 6 0 0.640344 -2.115770 0.721075 5 1 0 -0.694902 -1.837923 2.426151 6 1 0 0.467344 -3.190403 0.733546 7 1 0 1.963895 -2.119996 -0.947902 8 1 0 -0.379224 0.635845 2.522254 9 16 0 -1.825980 0.211299 -0.680540 10 8 0 -1.334702 -0.718163 -1.616264 11 8 0 -1.996304 1.605541 -0.587166 12 6 0 1.680224 -0.078590 -0.212987 13 6 0 2.452698 0.463557 -1.169080 14 1 0 2.651207 1.522225 -1.251828 15 1 0 2.935895 -0.117069 -1.941312 16 6 0 1.012855 0.734116 0.838478 17 6 0 1.196452 2.059452 0.959856 18 1 0 0.708786 2.661111 1.713179 19 1 0 1.838808 2.637728 0.311270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.437036 2.831586 0.000000 4 C 1.457911 2.438705 1.347002 0.000000 5 H 1.088976 2.134682 3.392607 2.183429 0.000000 6 H 2.184581 3.394541 2.133597 1.088541 2.458644 7 H 3.441216 3.922250 1.090762 2.130091 4.304996 8 H 2.131679 1.090582 3.922069 3.443131 2.495680 9 S 3.357066 3.138550 3.745800 3.669132 3.889753 10 O 3.629244 3.762646 3.236739 3.364115 4.243150 11 O 4.202227 3.544522 4.680126 4.744636 4.757224 12 C 2.875002 2.525890 1.473883 2.470612 3.962514 13 C 4.217144 3.778737 2.442350 3.675628 5.303760 14 H 4.917808 4.217980 3.452949 4.601187 6.001214 15 H 4.875880 4.661475 2.702141 4.043843 5.934539 16 C 2.470220 1.473715 2.526430 2.876526 3.471674 17 C 3.675300 2.441864 3.779927 4.218857 4.573486 18 H 4.045637 2.703442 4.663809 4.879298 4.766548 19 H 4.600764 3.452574 4.219135 4.919350 5.560923 6 7 8 9 10 6 H 0.000000 7 H 2.492529 0.000000 8 H 4.307706 5.012668 0.000000 9 S 4.339418 4.457529 3.539947 0.000000 10 O 3.857582 3.645899 4.457982 1.407421 0.000000 11 O 5.551120 5.449122 3.636448 1.407707 2.626093 12 C 3.471366 2.188128 3.497611 3.549099 3.386446 13 C 4.573078 2.638672 4.655685 4.313860 3.992597 14 H 5.560560 3.718943 4.920657 4.700010 4.586897 15 H 4.763821 2.437901 5.610731 4.936884 4.324924 16 C 3.963640 3.498797 2.186925 3.261860 3.694035 17 C 5.305073 4.657928 2.636380 3.904057 4.556126 18 H 5.937861 5.613878 2.437226 4.261045 5.165319 19 H 6.002195 4.923119 3.716941 4.505764 5.004854 11 12 13 14 15 11 O 0.000000 12 C 4.061178 0.000000 13 C 4.629943 1.343411 0.000000 14 H 4.695538 2.141170 1.080292 0.000000 15 H 5.397007 2.136656 1.080254 1.801033 0.000000 16 C 3.441930 1.487095 2.485284 2.770324 3.485661 17 C 3.576731 2.486126 2.942346 2.701197 4.022397 18 H 3.704501 3.487086 4.022174 3.723080 5.102313 19 H 4.071938 2.770989 2.700984 2.085093 3.723793 16 17 18 19 16 C 0.000000 17 C 1.343487 0.000000 18 H 2.137959 1.080420 0.000000 19 H 2.141001 1.080596 1.800790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101448 0.8453678 0.7634390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5901261607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000567 -0.000145 0.000417 Rot= 1.000000 0.000032 -0.000026 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116243351297E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384285 -0.000078233 0.000293670 2 6 0.000348266 -0.000068130 0.000260240 3 6 0.000298587 -0.000067156 0.000223962 4 6 0.000365471 -0.000074538 0.000280893 5 1 0.000037061 -0.000006695 0.000028208 6 1 0.000035769 -0.000005516 0.000027401 7 1 0.000025660 -0.000005703 0.000019665 8 1 0.000031049 -0.000005740 0.000023498 9 16 -0.001164880 0.000242568 -0.000951760 10 8 -0.000855497 0.000215214 -0.000683217 11 8 -0.000312788 0.000082250 -0.000083342 12 6 0.000220532 -0.000057167 0.000155684 13 6 0.000125459 -0.000052887 0.000092473 14 1 0.000005088 -0.000005156 0.000003788 15 1 0.000009160 -0.000004438 0.000006972 16 6 0.000246533 -0.000056055 0.000176911 17 6 0.000176613 -0.000045259 0.000110210 18 1 0.000016601 -0.000003573 0.000010278 19 1 0.000007031 -0.000003786 0.000004467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164880 RMS 0.000287918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003067468 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76259 # 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 -0.037634 -1.315078 1.732764 2 6 0 0.132014 0.020777 1.780011 3 6 0 1.458563 -1.535994 -0.178236 4 6 0 0.649977 -2.117692 0.728489 5 1 0 -0.682850 -1.840137 2.435495 6 1 0 0.478412 -3.192552 0.742256 7 1 0 1.971597 -2.121824 -0.942009 8 1 0 -0.368998 0.633884 2.529948 9 16 0 -1.837776 0.213518 -0.690149 10 8 0 -1.351620 -0.714042 -1.630142 11 8 0 -2.002737 1.607698 -0.588902 12 6 0 1.685987 -0.080123 -0.208749 13 6 0 2.456167 0.462172 -1.166615 14 1 0 2.653248 1.521010 -1.250548 15 1 0 2.938816 -0.118473 -1.939162 16 6 0 1.019514 0.732560 0.843282 17 6 0 1.201220 2.058314 0.962866 18 1 0 0.714216 2.659969 1.716607 19 1 0 1.841301 2.636944 0.312360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.437074 2.831608 0.000000 4 C 1.457932 2.438654 1.346972 0.000000 5 H 1.088954 2.134634 3.392601 2.183423 0.000000 6 H 2.184563 3.394467 2.133585 1.088553 2.458579 7 H 3.441259 3.922270 1.090756 2.130085 4.304994 8 H 2.131610 1.090559 3.922068 3.443071 2.495637 9 S 3.383434 3.165266 3.766789 3.692693 3.914205 10 O 3.660183 3.790814 3.268144 3.397022 4.271387 11 O 4.218339 3.561914 4.693830 4.759300 4.772488 12 C 2.874971 2.525902 1.473844 2.470511 3.962457 13 C 4.217115 3.778772 2.442289 3.675519 5.303701 14 H 4.917763 4.218009 3.452883 4.601069 6.001147 15 H 4.875875 4.661521 2.702106 4.043764 5.934494 16 C 2.470135 1.473687 2.526382 2.876400 3.471593 17 C 3.675225 2.441820 3.779867 4.218748 4.573432 18 H 4.045558 2.703389 4.663753 4.879196 4.766503 19 H 4.600698 3.452534 4.219074 4.919246 5.560871 6 7 8 9 10 6 H 0.000000 7 H 2.492551 0.000000 8 H 4.307616 5.012664 0.000000 9 S 4.360942 4.475330 3.564133 0.000000 10 O 3.888483 3.674118 4.482054 1.407232 0.000000 11 O 5.565112 5.461625 3.653032 1.407552 2.626521 12 C 3.471292 2.188102 3.497604 3.568596 3.413103 13 C 4.572998 2.638615 4.655708 4.327446 4.012178 14 H 5.560471 3.718882 4.920682 4.710932 4.602012 15 H 4.763775 2.437876 5.610760 4.948342 4.342584 16 C 3.963522 3.498748 2.186903 3.284040 3.719242 17 C 5.304971 4.657852 2.636348 3.920616 4.574565 18 H 5.937757 5.613804 2.437190 4.276712 5.181926 19 H 6.002107 4.923037 3.716903 4.518144 5.019678 11 12 13 14 15 11 O 0.000000 12 C 4.074302 0.000000 13 C 4.639806 1.343416 0.000000 14 H 4.703561 2.141159 1.080288 0.000000 15 H 5.405721 2.136675 1.080245 1.801012 0.000000 16 C 3.457024 1.487081 2.485310 2.770354 3.485681 17 C 3.588367 2.486080 2.942320 2.701163 4.022364 18 H 3.715438 3.487039 4.022148 3.723047 5.102278 19 H 4.080227 2.770943 2.700936 2.085005 3.723736 16 17 18 19 16 C 0.000000 17 C 1.343481 0.000000 18 H 2.137945 1.080410 0.000000 19 H 2.141001 1.080590 1.800767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084921 0.8368837 0.7572305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1309850629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000568 -0.000140 0.000424 Rot= 1.000000 0.000030 -0.000030 -0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117717641383E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366369 -0.000071908 0.000283745 2 6 0.000339402 -0.000062622 0.000256116 3 6 0.000255393 -0.000058892 0.000195865 4 6 0.000327724 -0.000065291 0.000254934 5 1 0.000036253 -0.000006088 0.000027547 6 1 0.000031380 -0.000004931 0.000024297 7 1 0.000020441 -0.000004950 0.000015953 8 1 0.000031557 -0.000005436 0.000023917 9 16 -0.001092430 0.000218324 -0.000894012 10 8 -0.000774770 0.000200076 -0.000632254 11 8 -0.000294689 0.000068227 -0.000090113 12 6 0.000199161 -0.000051021 0.000143877 13 6 0.000119102 -0.000048644 0.000089961 14 1 0.000006214 -0.000004494 0.000004643 15 1 0.000008093 -0.000004034 0.000006482 16 6 0.000232830 -0.000050734 0.000170046 17 6 0.000166157 -0.000040681 0.000104843 18 1 0.000016284 -0.000003239 0.000010114 19 1 0.000005530 -0.000003660 0.000004040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092430 RMS 0.000267822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003182915 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.06768 # 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 -0.026919 -1.317047 1.741147 2 6 0 0.142061 0.018863 1.787720 3 6 0 1.465644 -1.537637 -0.172776 4 6 0 0.659245 -2.119514 0.735742 5 1 0 -0.670247 -1.842341 2.445400 6 1 0 0.488827 -3.194553 0.750584 7 1 0 1.978131 -2.123465 -0.936911 8 1 0 -0.357880 0.631873 2.538420 9 16 0 -1.849657 0.215634 -0.699874 10 8 0 -1.368134 -0.709906 -1.643977 11 8 0 -2.009264 1.609708 -0.590902 12 6 0 1.691593 -0.081598 -0.204546 13 6 0 2.459697 0.460803 -1.164024 14 1 0 2.655755 1.519756 -1.248853 15 1 0 2.941598 -0.119843 -1.937026 16 6 0 1.026293 0.731041 0.848244 17 6 0 1.206035 2.057225 0.965947 18 1 0 0.719909 2.658856 1.720259 19 1 0 1.843556 2.636241 0.313282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347360 0.000000 3 C 2.437110 2.831626 0.000000 4 C 1.457949 2.438605 1.346946 0.000000 5 H 1.088934 2.134588 3.392598 2.183416 0.000000 6 H 2.184546 3.394399 2.133574 1.088564 2.458523 7 H 3.441298 3.922287 1.090752 2.130080 4.304993 8 H 2.131541 1.090538 3.922065 3.443011 2.495588 9 S 3.410289 3.192771 3.787218 3.715980 3.939419 10 O 3.691414 3.819468 3.298465 3.429333 4.300286 11 O 4.234860 3.580060 4.706974 4.773681 4.788397 12 C 2.874950 2.525919 1.473809 2.470422 3.962413 13 C 4.217111 3.778828 2.442228 3.675428 5.303674 14 H 4.917752 4.218070 3.452819 4.600973 6.001124 15 H 4.875894 4.661585 2.702065 4.043699 5.934482 16 C 2.470059 1.473661 2.526343 2.876290 3.471519 17 C 3.675163 2.441776 3.779831 4.218664 4.573383 18 H 4.045490 2.703335 4.663717 4.879117 4.766459 19 H 4.600647 3.452494 4.219043 4.919174 5.560829 6 7 8 9 10 6 H 0.000000 7 H 2.492568 0.000000 8 H 4.307529 5.012659 0.000000 9 S 4.381977 4.492163 3.589596 0.000000 10 O 3.918635 3.700754 4.507041 1.407060 0.000000 11 O 5.578618 5.473173 3.670952 1.407406 2.626903 12 C 3.471226 2.188077 3.497605 3.588057 3.439282 13 C 4.572929 2.638546 4.655759 4.341207 4.031526 14 H 5.560399 3.718809 4.920748 4.722377 4.617271 15 H 4.763735 2.437826 5.610815 4.959760 4.359799 16 C 3.963420 3.498710 2.186884 3.306569 3.744432 17 C 5.304899 4.657807 2.636309 3.937470 4.592936 18 H 5.937682 5.613757 2.437144 4.292907 5.198708 19 H 6.002057 4.922996 3.716859 4.530523 5.034134 11 12 13 14 15 11 O 0.000000 12 C 4.087314 0.000000 13 C 4.649739 1.343421 0.000000 14 H 4.712048 2.141149 1.080285 0.000000 15 H 5.414281 2.136694 1.080236 1.800992 0.000000 16 C 3.472435 1.487069 2.485337 2.770385 3.485703 17 C 3.600305 2.486038 2.942280 2.701093 4.022320 18 H 3.727005 3.486995 4.022113 3.722994 5.102236 19 H 4.088464 2.770900 2.700851 2.084820 3.723652 16 17 18 19 16 C 0.000000 17 C 1.343476 0.000000 18 H 2.137932 1.080400 0.000000 19 H 2.141002 1.080585 1.800744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068289 0.8284941 0.7510761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6756575871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000567 -0.000135 0.000432 Rot= 1.000000 0.000027 -0.000035 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119087735398E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349729 -0.000066233 0.000274235 2 6 0.000331133 -0.000057459 0.000252078 3 6 0.000216384 -0.000051585 0.000170922 4 6 0.000293124 -0.000056716 0.000231447 5 1 0.000035551 -0.000005516 0.000026794 6 1 0.000027351 -0.000004377 0.000021516 7 1 0.000015676 -0.000004177 0.000012848 8 1 0.000032114 -0.000005224 0.000024149 9 16 -0.001021390 0.000195977 -0.000840261 10 8 -0.000703708 0.000186168 -0.000587421 11 8 -0.000278199 0.000055751 -0.000095269 12 6 0.000179583 -0.000045493 0.000133276 13 6 0.000112786 -0.000044661 0.000087433 14 1 0.000007135 -0.000003940 0.000005357 15 1 0.000007072 -0.000003632 0.000006052 16 6 0.000219929 -0.000045853 0.000163772 17 6 0.000155811 -0.000036467 0.000099498 18 1 0.000015929 -0.000002937 0.000009868 19 1 0.000003993 -0.000003623 0.000003707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021390 RMS 0.000249390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003364069 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.37278 # 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 -0.015939 -1.318982 1.749855 2 6 0 0.152576 0.016956 1.795882 3 6 0 1.472079 -1.539156 -0.167694 4 6 0 0.668124 -2.121233 0.742825 5 1 0 -0.657091 -1.844530 2.455870 6 1 0 0.498554 -3.196405 0.758515 7 1 0 1.983468 -2.124918 -0.932609 8 1 0 -0.345843 0.629814 2.547686 9 16 0 -1.861562 0.217646 -0.709699 10 8 0 -1.384272 -0.705762 -1.657797 11 8 0 -2.015888 1.611565 -0.593157 12 6 0 1.697027 -0.083014 -0.200379 13 6 0 2.463276 0.459453 -1.161309 14 1 0 2.658719 1.518468 -1.246746 15 1 0 2.944222 -0.121175 -1.934907 16 6 0 1.033179 0.729560 0.853363 17 6 0 1.210872 2.056191 0.969088 18 1 0 0.725839 2.657778 1.724124 19 1 0 1.845531 2.635626 0.314019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347310 0.000000 3 C 2.437143 2.831643 0.000000 4 C 1.457964 2.438559 1.346923 0.000000 5 H 1.088914 2.134543 3.392596 2.183411 0.000000 6 H 2.184530 3.394336 2.133562 1.088574 2.458474 7 H 3.441333 3.922302 1.090748 2.130075 4.304992 8 H 2.131473 1.090517 3.922061 3.442951 2.495533 9 S 3.437580 3.221019 3.807005 3.738916 3.965368 10 O 3.722965 3.848652 3.327717 3.461051 4.329878 11 O 4.251777 3.598961 4.719532 4.787750 4.804944 12 C 2.874940 2.525941 1.473778 2.470347 3.962382 13 C 4.217133 3.778904 2.442167 3.675355 5.303679 14 H 4.917777 4.218160 3.452757 4.600900 6.001143 15 H 4.875937 4.661669 2.702021 4.043649 5.934503 16 C 2.469994 1.473638 2.526314 2.876196 3.471452 17 C 3.675113 2.441733 3.779818 4.218607 4.573339 18 H 4.045432 2.703280 4.663701 4.879060 4.766417 19 H 4.600611 3.452456 4.219043 4.919133 5.560795 6 7 8 9 10 6 H 0.000000 7 H 2.492580 0.000000 8 H 4.307445 5.012653 0.000000 9 S 4.402447 4.507943 3.616330 0.000000 10 O 3.948025 3.725799 4.533011 1.406904 0.000000 11 O 5.591601 5.483738 3.690228 1.407270 2.627242 12 C 3.471170 2.188055 3.497614 3.607403 3.465009 13 C 4.572871 2.638464 4.655837 4.355071 4.050660 14 H 5.560342 3.718724 4.920855 4.734289 4.632703 15 H 4.763702 2.437752 5.610896 4.971066 4.376573 16 C 3.963334 3.498684 2.186866 3.329375 3.769634 17 C 5.304856 4.657792 2.636263 3.954544 4.611256 18 H 5.937636 5.613737 2.437088 4.309568 5.215684 19 H 6.002042 4.922996 3.716809 4.542814 5.048224 11 12 13 14 15 11 O 0.000000 12 C 4.100196 0.000000 13 C 4.659728 1.343426 0.000000 14 H 4.720995 2.141140 1.080283 0.000000 15 H 5.422673 2.136712 1.080227 1.800974 0.000000 16 C 3.488146 1.487058 2.485365 2.770418 3.485726 17 C 3.612517 2.486000 2.942224 2.700987 4.022265 18 H 3.739174 3.486955 4.022070 3.722918 5.102187 19 H 4.096612 2.770860 2.700729 2.084540 3.723540 16 17 18 19 16 C 0.000000 17 C 1.343472 0.000000 18 H 2.137922 1.080390 0.000000 19 H 2.141004 1.080580 1.800721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051546 0.8202115 0.7449864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2245250350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 -0.000039 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120363550873E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334162 -0.000061158 0.000264911 2 6 0.000323044 -0.000052620 0.000247752 3 6 0.000181228 -0.000045121 0.000148840 4 6 0.000261544 -0.000048761 0.000210297 5 1 0.000034934 -0.000004972 0.000025926 6 1 0.000023681 -0.000003827 0.000019055 7 1 0.000011317 -0.000003360 0.000010316 8 1 0.000032665 -0.000005109 0.000024128 9 16 -0.000951438 0.000175273 -0.000789758 10 8 -0.000641375 0.000173495 -0.000547801 11 8 -0.000263207 0.000044734 -0.000098998 12 6 0.000161618 -0.000040551 0.000123688 13 6 0.000106576 -0.000040944 0.000084879 14 1 0.000007879 -0.000003510 0.000005952 15 1 0.000006109 -0.000003228 0.000005682 16 6 0.000207617 -0.000041372 0.000157880 17 6 0.000145653 -0.000032626 0.000094224 18 1 0.000015547 -0.000002667 0.000009543 19 1 0.000002446 -0.000003678 0.000003487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951438 RMS 0.000232378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003633532 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.67787 # 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 -0.004701 -1.320881 1.758884 2 6 0 0.163553 0.015058 1.804493 3 6 0 1.477853 -1.540550 -0.162989 4 6 0 0.676596 -2.122846 0.749735 5 1 0 -0.643387 -1.846702 2.466900 6 1 0 0.507568 -3.198103 0.766046 7 1 0 1.987595 -2.126186 -0.929095 8 1 0 -0.332882 0.627710 2.557749 9 16 0 -1.873424 0.219550 -0.719601 10 8 0 -1.400071 -0.701617 -1.671637 11 8 0 -2.022613 1.613262 -0.595653 12 6 0 1.702275 -0.084368 -0.196249 13 6 0 2.466889 0.458124 -1.158474 14 1 0 2.662128 1.517149 -1.244232 15 1 0 2.946676 -0.122468 -1.932806 16 6 0 1.040159 0.728121 0.858634 17 6 0 1.215707 2.055215 0.972280 18 1 0 0.731982 2.656741 1.728187 19 1 0 1.847195 2.635104 0.314560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.437174 2.831658 0.000000 4 C 1.457976 2.438516 1.346903 0.000000 5 H 1.088896 2.134500 3.392596 2.183407 0.000000 6 H 2.184516 3.394278 2.133551 1.088584 2.458432 7 H 3.441365 3.922316 1.090745 2.130071 4.304993 8 H 2.131406 1.090497 3.922056 3.442893 2.495472 9 S 3.465247 3.249945 3.826072 3.761431 3.992014 10 O 3.754866 3.878404 3.355931 3.492202 4.360193 11 O 4.269076 3.618602 4.731489 4.801489 4.822121 12 C 2.874939 2.525968 1.473750 2.470282 3.962362 13 C 4.217179 3.778999 2.442106 3.675298 5.303714 14 H 4.917835 4.218279 3.452697 4.600848 6.001202 15 H 4.876003 4.661769 2.701972 4.043613 5.934556 16 C 2.469938 1.473616 2.526294 2.876117 3.471392 17 C 3.675073 2.441689 3.779826 4.218573 4.573300 18 H 4.045383 2.703225 4.663703 4.879025 4.766376 19 H 4.600588 3.452418 4.219071 4.919123 5.560770 6 7 8 9 10 6 H 0.000000 7 H 2.492587 0.000000 8 H 4.307365 5.012647 0.000000 9 S 4.422287 4.522592 3.644295 0.000000 10 O 3.976660 3.749273 4.560011 1.406764 0.000000 11 O 5.604041 5.493307 3.710856 1.407143 2.627539 12 C 3.471121 2.188034 3.497630 3.626553 3.490317 13 C 4.572823 2.638370 4.655941 4.368964 4.069608 14 H 5.560301 3.718628 4.921000 4.746602 4.648339 15 H 4.763674 2.437655 5.611003 4.982190 4.392930 16 C 3.963264 3.498668 2.186850 3.352378 3.794884 17 C 5.304841 4.657806 2.636211 3.971757 4.629547 18 H 5.937615 5.613743 2.437022 4.326628 5.232879 19 H 6.002062 4.923035 3.716754 4.554931 5.061958 11 12 13 14 15 11 O 0.000000 12 C 4.112938 0.000000 13 C 4.669768 1.343432 0.000000 14 H 4.730401 2.141131 1.080280 0.000000 15 H 5.430891 2.136731 1.080219 1.800957 0.000000 16 C 3.504141 1.487049 2.485394 2.770450 3.485749 17 C 3.624976 2.485965 2.942154 2.700847 4.022199 18 H 3.751917 3.486919 4.022018 3.722823 5.102131 19 H 4.104639 2.770823 2.700572 2.084172 3.723401 16 17 18 19 16 C 0.000000 17 C 1.343470 0.000000 18 H 2.137913 1.080379 0.000000 19 H 2.141007 1.080576 1.800697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034705 0.8120474 0.7389708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7779404496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000562 -0.000125 0.000446 Rot= 1.000000 0.000022 -0.000043 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121553543635E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319457 -0.000056641 0.000255541 2 6 0.000314799 -0.000048077 0.000242872 3 6 0.000149650 -0.000039400 0.000129365 4 6 0.000232793 -0.000041359 0.000191307 5 1 0.000034391 -0.000004455 0.000024927 6 1 0.000020354 -0.000003263 0.000016897 7 1 0.000007330 -0.000002483 0.000008320 8 1 0.000033174 -0.000005092 0.000023815 9 16 -0.000882342 0.000155958 -0.000741849 10 8 -0.000586816 0.000162056 -0.000512519 11 8 -0.000249599 0.000035109 -0.000101482 12 6 0.000145103 -0.000036154 0.000114948 13 6 0.000100523 -0.000037500 0.000082287 14 1 0.000008457 -0.000003207 0.000006434 15 1 0.000005215 -0.000002828 0.000005378 16 6 0.000195733 -0.000037260 0.000152190 17 6 0.000135716 -0.000029153 0.000089030 18 1 0.000015143 -0.000002431 0.000009150 19 1 0.000000919 -0.000003820 0.000003391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882342 RMS 0.000216562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004031785 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.98296 # 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 0.006783 -1.322742 1.768226 2 6 0 0.174982 0.013173 1.813541 3 6 0 1.482957 -1.541820 -0.158656 4 6 0 0.684649 -2.124350 0.756473 5 1 0 -0.629142 -1.848856 2.478480 6 1 0 0.515860 -3.199648 0.773182 7 1 0 1.990510 -2.127271 -0.926354 8 1 0 -0.319005 0.625563 2.568590 9 16 0 -1.885176 0.221345 -0.729555 10 8 0 -1.415576 -0.697472 -1.685528 11 8 0 -2.029448 1.614795 -0.598382 12 6 0 1.707326 -0.085660 -0.192158 13 6 0 2.470526 0.456818 -1.155522 14 1 0 2.665969 1.515801 -1.241319 15 1 0 2.948953 -0.123721 -1.930724 16 6 0 1.047218 0.726726 0.864050 17 6 0 1.220517 2.054299 0.975514 18 1 0 0.738312 2.655747 1.732437 19 1 0 1.848522 2.634676 0.314898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347223 0.000000 3 C 2.437204 2.831671 0.000000 4 C 1.457986 2.438474 1.346885 0.000000 5 H 1.088879 2.134458 3.392598 2.183404 0.000000 6 H 2.184503 3.394225 2.133540 1.088593 2.458397 7 H 3.441395 3.922329 1.090744 2.130067 4.304996 8 H 2.131340 1.090479 3.922051 3.442835 2.495407 9 S 3.493225 3.279469 3.844346 3.783459 4.019308 10 O 3.787147 3.908756 3.383158 3.522825 4.391255 11 O 4.286746 3.638966 4.742843 4.814889 4.839918 12 C 2.874948 2.526000 1.473725 2.470228 3.962354 13 C 4.217246 3.779111 2.442046 3.675257 5.303777 14 H 4.917922 4.218421 3.452640 4.600815 6.001298 15 H 4.876089 4.661885 2.701920 4.043590 5.934639 16 C 2.469890 1.473597 2.526281 2.876050 3.471338 17 C 3.675044 2.441645 3.779853 4.218560 4.573266 18 H 4.045342 2.703169 4.663722 4.879008 4.766336 19 H 4.600578 3.452382 4.219124 4.919138 5.560752 6 7 8 9 10 6 H 0.000000 7 H 2.492590 0.000000 8 H 4.307288 5.012642 0.000000 9 S 4.441439 4.536041 3.673423 0.000000 10 O 4.004571 3.771219 4.588072 1.406639 0.000000 11 O 5.615928 5.501880 3.732814 1.407027 2.627794 12 C 3.471079 2.188015 3.497654 3.645424 3.515250 13 C 4.572785 2.638267 4.656067 4.382811 4.088409 14 H 5.560273 3.718524 4.921178 4.759248 4.664216 15 H 4.763651 2.437537 5.611131 4.993063 4.408903 16 C 3.963207 3.498663 2.186836 3.375488 3.820215 17 C 5.304851 4.657845 2.636153 3.989023 4.647835 18 H 5.937618 5.613772 2.436948 4.344008 5.250314 19 H 6.002112 4.923109 3.716696 4.566787 5.075357 11 12 13 14 15 11 O 0.000000 12 C 4.125535 0.000000 13 C 4.679859 1.343439 0.000000 14 H 4.740264 2.141124 1.080279 0.000000 15 H 5.438938 2.136749 1.080211 1.800941 0.000000 16 C 3.520404 1.487041 2.485423 2.770483 3.485774 17 C 3.637661 2.485934 2.942070 2.700678 4.022124 18 H 3.765208 3.486885 4.021959 3.722709 5.102070 19 H 4.112527 2.770789 2.700386 2.083726 3.723240 16 17 18 19 16 C 0.000000 17 C 1.343468 0.000000 18 H 2.137906 1.080368 0.000000 19 H 2.141011 1.080574 1.800673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017803 0.8040117 0.7330369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3362121870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000557 -0.000119 0.000452 Rot= 1.000000 0.000020 -0.000047 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122664818279E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305396 -0.000052632 0.000245960 2 6 0.000306195 -0.000043802 0.000237248 3 6 0.000121402 -0.000034331 0.000112268 4 6 0.000206657 -0.000034472 0.000174256 5 1 0.000033885 -0.000003959 0.000023777 6 1 0.000017353 -0.000002675 0.000015020 7 1 0.000003692 -0.000001545 0.000006827 8 1 0.000033610 -0.000005169 0.000023199 9 16 -0.000814014 0.000137830 -0.000695988 10 8 -0.000539065 0.000151790 -0.000480795 11 8 -0.000237248 0.000026824 -0.000102889 12 6 0.000129911 -0.000032265 0.000106909 13 6 0.000094634 -0.000034320 0.000079646 14 1 0.000008884 -0.000003041 0.000006814 15 1 0.000004389 -0.000002428 0.000005128 16 6 0.000184169 -0.000033502 0.000146606 17 6 0.000126012 -0.000026033 0.000083913 18 1 0.000014713 -0.000002228 0.000008688 19 1 -0.000000576 -0.000004042 0.000003413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814014 RMS 0.000201754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004660551 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 11.28806 # 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 0.018502 -1.324562 1.777870 2 6 0 0.186844 0.011301 1.823007 3 6 0 1.487391 -1.542966 -0.154683 4 6 0 0.692280 -2.125748 0.763042 5 1 0 -0.614369 -1.850989 2.490591 6 1 0 0.523431 -3.201042 0.779935 7 1 0 1.992222 -2.128175 -0.924357 8 1 0 -0.304232 0.623378 2.580181 9 16 0 -1.896748 0.223029 -0.739533 10 8 0 -1.430841 -0.693328 -1.699503 11 8 0 -2.036404 1.616162 -0.601330 12 6 0 1.712173 -0.086890 -0.188107 13 6 0 2.474179 0.455534 -1.152455 14 1 0 2.670226 1.514423 -1.238020 15 1 0 2.951050 -0.124936 -1.928656 16 6 0 1.054338 0.725377 0.869601 17 6 0 1.225280 2.053445 0.978780 18 1 0 0.744800 2.654800 1.736857 19 1 0 1.849491 2.634340 0.315035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.437231 2.831683 0.000000 4 C 1.457995 2.438436 1.346869 0.000000 5 H 1.088863 2.134417 3.392602 2.183403 0.000000 6 H 2.184491 3.394177 2.133529 1.088601 2.458369 7 H 3.441423 3.922341 1.090744 2.130064 4.305000 8 H 2.131275 1.090462 3.922046 3.442778 2.495337 9 S 3.521440 3.309501 3.861760 3.804938 4.047190 10 O 3.819839 3.939731 3.409462 3.552970 4.423086 11 O 4.304775 3.660030 4.753600 4.827952 4.858322 12 C 2.874963 2.526034 1.473703 2.470183 3.962356 13 C 4.217333 3.779235 2.441987 3.675229 5.303863 14 H 4.918035 4.218584 3.452585 4.600800 6.001425 15 H 4.876195 4.662014 2.701867 4.043579 5.934747 16 C 2.469850 1.473579 2.526276 2.875996 3.471290 17 C 3.675023 2.441602 3.779896 4.218564 4.573237 18 H 4.045307 2.703113 4.663754 4.879006 4.766297 19 H 4.600577 3.452348 4.219198 4.919175 5.560740 6 7 8 9 10 6 H 0.000000 7 H 2.492589 0.000000 8 H 4.307215 5.012638 0.000000 9 S 4.459856 4.548232 3.703632 0.000000 10 O 4.031801 3.791701 4.617213 1.406529 0.000000 11 O 5.627264 5.509468 3.756069 1.406920 2.628010 12 C 3.471044 2.187998 3.497683 3.663936 3.539862 13 C 4.572756 2.638156 4.656212 4.396540 4.107107 14 H 5.560258 3.718413 4.921384 4.772152 4.680372 15 H 4.763635 2.437403 5.611279 5.003623 4.424540 16 C 3.963163 3.498667 2.186825 3.398614 3.845664 17 C 5.304881 4.657905 2.636093 4.006255 4.666149 18 H 5.937641 5.613820 2.436870 4.361627 5.268011 19 H 6.002186 4.923212 3.716635 4.578301 5.088449 11 12 13 14 15 11 O 0.000000 12 C 4.137991 0.000000 13 C 4.690005 1.343445 0.000000 14 H 4.750588 2.141118 1.080278 0.000000 15 H 5.446826 2.136768 1.080204 1.800927 0.000000 16 C 3.536923 1.487034 2.485452 2.770515 3.485798 17 C 3.650554 2.485905 2.941976 2.700484 4.022040 18 H 3.779018 3.486855 4.021895 3.722582 5.102005 19 H 4.120266 2.770758 2.700176 2.083218 3.723061 16 17 18 19 16 C 0.000000 17 C 1.343468 0.000000 18 H 2.137901 1.080356 0.000000 19 H 2.141016 1.080572 1.800650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000893 0.7961125 0.7271911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8995983377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000552 -0.000113 0.000458 Rot= 1.000000 0.000017 -0.000051 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123703295583E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291784 -0.000049080 0.000236016 2 6 0.000297098 -0.000039782 0.000230815 3 6 0.000096248 -0.000029849 0.000097327 4 6 0.000182924 -0.000028047 0.000158944 5 1 0.000033399 -0.000003487 0.000022473 6 1 0.000014648 -0.000002059 0.000013399 7 1 0.000000384 -0.000000547 0.000005791 8 1 0.000033948 -0.000005329 0.000022277 9 16 -0.000746457 0.000120745 -0.000651793 10 8 -0.000497226 0.000142627 -0.000451918 11 8 -0.000226040 0.000019800 -0.000103367 12 6 0.000115945 -0.000028845 0.000099473 13 6 0.000088912 -0.000031402 0.000076933 14 1 0.000009164 -0.000003002 0.000007096 15 1 0.000003635 -0.000002033 0.000004928 16 6 0.000172862 -0.000030062 0.000141032 17 6 0.000116535 -0.000023255 0.000078858 18 1 0.000014260 -0.000002056 0.000008168 19 1 -0.000002022 -0.000004338 0.000003547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746457 RMS 0.000187800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005553158 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59315 # 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 0.030443 -1.326343 1.787798 2 6 0 0.199119 0.009446 1.832867 3 6 0 1.491162 -1.543989 -0.151055 4 6 0 0.699489 -2.127038 0.769449 5 1 0 -0.599085 -1.853104 2.503207 6 1 0 0.530287 -3.202285 0.786321 7 1 0 1.992752 -2.128902 -0.923072 8 1 0 -0.288592 0.621158 2.592486 9 16 0 -1.908071 0.224604 -0.749508 10 8 0 -1.445921 -0.689183 -1.713595 11 8 0 -2.043498 1.617363 -0.604491 12 6 0 1.716809 -0.088059 -0.184096 13 6 0 2.477837 0.454270 -1.149279 14 1 0 2.674881 1.513013 -1.234349 15 1 0 2.952967 -0.126117 -1.926600 16 6 0 1.061504 0.724074 0.875275 17 6 0 1.229976 2.052652 0.982070 18 1 0 0.751416 2.653899 1.741430 19 1 0 1.850086 2.634094 0.314971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.437257 2.831693 0.000000 4 C 1.458002 2.438399 1.346855 0.000000 5 H 1.088849 2.134379 3.392609 2.183404 0.000000 6 H 2.184481 3.394134 2.133518 1.088610 2.458347 7 H 3.441450 3.922353 1.090745 2.130061 4.305006 8 H 2.131212 1.090447 3.922041 3.442724 2.495265 9 S 3.549817 3.339941 3.878254 3.825810 4.075595 10 O 3.852970 3.971352 3.434921 3.582698 4.455701 11 O 4.323157 3.681772 4.763777 4.840684 4.877321 12 C 2.874986 2.526070 1.473683 2.470146 3.962366 13 C 4.217433 3.779368 2.441930 3.675213 5.303968 14 H 4.918168 4.218760 3.452533 4.600799 6.001577 15 H 4.876314 4.662151 2.701813 4.043578 5.934875 16 C 2.469817 1.473562 2.526276 2.875951 3.471248 17 C 3.675009 2.441560 3.779950 4.218582 4.573210 18 H 4.045279 2.703059 4.663796 4.879016 4.766259 19 H 4.600585 3.452316 4.219288 4.919228 5.560734 6 7 8 9 10 6 H 0.000000 7 H 2.492586 0.000000 8 H 4.307146 5.012635 0.000000 9 S 4.477492 4.559116 3.734821 0.000000 10 O 4.058407 3.810799 4.647444 1.406433 0.000000 11 O 5.638061 5.516095 3.780579 1.406822 2.628187 12 C 3.471015 2.187983 3.497717 3.682011 3.564208 13 C 4.572734 2.638040 4.656370 4.410075 4.125751 14 H 5.560254 3.718297 4.921610 4.785240 4.696845 15 H 4.763626 2.437258 5.611440 5.013806 4.439891 16 C 3.963130 3.498678 2.186816 3.421662 3.871270 17 C 5.304927 4.657981 2.636032 4.023365 4.684517 18 H 5.937678 5.613882 2.436791 4.379397 5.285990 19 H 6.002280 4.923336 3.716575 4.589390 5.101266 11 12 13 14 15 11 O 0.000000 12 C 4.150314 0.000000 13 C 4.700218 1.343452 0.000000 14 H 4.761377 2.141114 1.080277 0.000000 15 H 5.454573 2.136786 1.080198 1.800914 0.000000 16 C 3.553690 1.487028 2.485480 2.770546 3.485823 17 C 3.663644 2.485879 2.941875 2.700273 4.021951 18 H 3.793323 3.486828 4.021827 3.722446 5.101937 19 H 4.127850 2.770731 2.699950 2.082667 3.722869 16 17 18 19 16 C 0.000000 17 C 1.343469 0.000000 18 H 2.137897 1.080345 0.000000 19 H 2.141023 1.080570 1.800626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1984041 0.7883564 0.7214382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4683069219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 -0.000054 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124673916911E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278487 -0.000045948 0.000225642 2 6 0.000287457 -0.000036002 0.000223548 3 6 0.000073960 -0.000025877 0.000084332 4 6 0.000161369 -0.000022056 0.000145164 5 1 0.000032911 -0.000003034 0.000021020 6 1 0.000012223 -0.000001418 0.000012008 7 1 -0.000002603 0.000000501 0.000005172 8 1 0.000034181 -0.000005566 0.000021072 9 16 -0.000679816 0.000104570 -0.000609067 10 8 -0.000460465 0.000134520 -0.000425243 11 8 -0.000215846 0.000013951 -0.000103051 12 6 0.000103120 -0.000025858 0.000092554 13 6 0.000083343 -0.000028733 0.000074137 14 1 0.000009314 -0.000003084 0.000007290 15 1 0.000002945 -0.000001646 0.000004769 16 6 0.000161768 -0.000026907 0.000135428 17 6 0.000107286 -0.000020805 0.000073851 18 1 0.000013779 -0.000001910 0.000007588 19 1 -0.000003411 -0.000004698 0.000003786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679816 RMS 0.000174592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006749225 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89825 # 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 0.042591 -1.328084 1.797994 2 6 0 0.211785 0.007606 1.843097 3 6 0 1.494278 -1.544893 -0.147756 4 6 0 0.706279 -2.128222 0.775700 5 1 0 -0.583307 -1.855200 2.516300 6 1 0 0.536439 -3.203381 0.792361 7 1 0 1.992127 -2.129453 -0.922460 8 1 0 -0.272115 0.618903 2.605462 9 16 0 -1.919079 0.226070 -0.759450 10 8 0 -1.460875 -0.685031 -1.727834 11 8 0 -2.050750 1.618399 -0.607856 12 6 0 1.721230 -0.089168 -0.180125 13 6 0 2.481495 0.453023 -1.145997 14 1 0 2.679915 1.511568 -1.230324 15 1 0 2.954706 -0.127268 -1.924551 16 6 0 1.068700 0.722818 0.881063 17 6 0 1.234583 2.051920 0.985375 18 1 0 0.758131 2.653046 1.746140 19 1 0 1.850289 2.633937 0.314709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.437282 2.831702 0.000000 4 C 1.458008 2.438364 1.346843 0.000000 5 H 1.088836 2.134343 3.392617 2.183406 0.000000 6 H 2.184473 3.394095 2.133508 1.088618 2.458331 7 H 3.441475 3.922364 1.090747 2.130059 4.305014 8 H 2.131151 1.090433 3.922036 3.442671 2.495191 9 S 3.578277 3.370691 3.893775 3.846021 4.104450 10 O 3.886565 4.003634 3.459615 3.612068 4.489108 11 O 4.341884 3.704172 4.773399 4.853102 4.896900 12 C 2.875013 2.526108 1.473665 2.470115 3.962382 13 C 4.217544 3.779505 2.441874 3.675206 5.304086 14 H 4.918314 4.218944 3.452484 4.600809 6.001745 15 H 4.876445 4.662293 2.701761 4.043587 5.935019 16 C 2.469790 1.473547 2.526281 2.875913 3.471210 17 C 3.675000 2.441521 3.780012 4.218608 4.573187 18 H 4.045254 2.703007 4.663844 4.879033 4.766223 19 H 4.600600 3.452286 4.219388 4.919291 5.560732 6 7 8 9 10 6 H 0.000000 7 H 2.492580 0.000000 8 H 4.307081 5.012633 0.000000 9 S 4.494309 4.568653 3.766887 0.000000 10 O 4.084450 3.828603 4.678765 1.406351 0.000000 11 O 5.648338 5.521796 3.806303 1.406733 2.628326 12 C 3.470991 2.187969 3.497755 3.699573 3.588349 13 C 4.572719 2.637922 4.656536 4.423344 4.144392 14 H 5.560260 3.718181 4.921848 4.798434 4.713672 15 H 4.763622 2.437107 5.611610 5.023553 4.455014 16 C 3.963105 3.498694 2.186810 3.444541 3.897067 17 C 5.304983 4.658067 2.635974 4.040263 4.702967 18 H 5.937725 5.613953 2.436714 4.397231 5.304266 19 H 6.002385 4.923473 3.716519 4.599976 5.113838 11 12 13 14 15 11 O 0.000000 12 C 4.162521 0.000000 13 C 4.710514 1.343459 0.000000 14 H 4.772638 2.141110 1.080278 0.000000 15 H 5.462201 2.136805 1.080192 1.800902 0.000000 16 C 3.570702 1.487023 2.485508 2.770577 3.485848 17 C 3.676920 2.485855 2.941769 2.700053 4.021860 18 H 3.808097 3.486803 4.021758 3.722306 5.101869 19 H 4.135282 2.770707 2.699716 2.082094 3.722671 16 17 18 19 16 C 0.000000 17 C 1.343470 0.000000 18 H 2.137894 1.080334 0.000000 19 H 2.141031 1.080570 1.800603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967326 0.7807487 0.7157820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0425127706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125580864401E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265415 -0.000043191 0.000214822 2 6 0.000277282 -0.000032446 0.000215488 3 6 0.000054318 -0.000022368 0.000073088 4 6 0.000141807 -0.000016473 0.000132749 5 1 0.000032406 -0.000002604 0.000019429 6 1 0.000010050 -0.000000756 0.000010819 7 1 -0.000005284 0.000001591 0.000004907 8 1 0.000034299 -0.000005868 0.000019603 9 16 -0.000614360 0.000089211 -0.000567741 10 8 -0.000428027 0.000127409 -0.000400231 11 8 -0.000206534 0.000009187 -0.000102069 12 6 0.000091348 -0.000023256 0.000086078 13 6 0.000077931 -0.000026303 0.000071259 14 1 0.000009340 -0.000003277 0.000007399 15 1 0.000002320 -0.000001269 0.000004646 16 6 0.000150892 -0.000024019 0.000129788 17 6 0.000098265 -0.000018664 0.000068886 18 1 0.000013270 -0.000001790 0.000006963 19 1 -0.000004739 -0.000005113 0.000004116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614360 RMS 0.000162059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008283909 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20335 # 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 0.054933 -1.329786 1.808438 2 6 0 0.224821 0.005782 1.853669 3 6 0 1.496753 -1.545678 -0.144766 4 6 0 0.712653 -2.129302 0.781802 5 1 0 -0.567057 -1.857280 2.529837 6 1 0 0.541902 -3.204331 0.798074 7 1 0 1.990378 -2.129833 -0.922478 8 1 0 -0.254835 0.616616 2.619064 9 16 0 -1.929704 0.227428 -0.769331 10 8 0 -1.475758 -0.680868 -1.742243 11 8 0 -2.058183 1.619273 -0.611419 12 6 0 1.725435 -0.090220 -0.176195 13 6 0 2.485145 0.451789 -1.142614 14 1 0 2.685308 1.510084 -1.225962 15 1 0 2.956270 -0.128395 -1.922506 16 6 0 1.075910 0.721607 0.886951 17 6 0 1.239079 2.051247 0.988685 18 1 0 0.764912 2.652241 1.750966 19 1 0 1.850086 2.633863 0.314253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.437307 2.831710 0.000000 4 C 1.458014 2.438332 1.346833 0.000000 5 H 1.088824 2.134308 3.392626 2.183411 0.000000 6 H 2.184466 3.394060 2.133499 1.088626 2.458321 7 H 3.441500 3.922376 1.090751 2.130059 4.305025 8 H 2.131092 1.090421 3.922032 3.442620 2.495116 9 S 3.606743 3.401651 3.908273 3.865520 4.133682 10 O 3.920644 4.036588 3.483626 3.641141 4.523312 11 O 4.360954 3.727213 4.782494 4.865225 4.917049 12 C 2.875043 2.526145 1.473650 2.470090 3.962402 13 C 4.217660 3.779643 2.441822 3.675206 5.304209 14 H 4.918468 4.219129 3.452439 4.600828 6.001920 15 H 4.876581 4.662436 2.701711 4.043603 5.935170 16 C 2.469767 1.473533 2.526289 2.875882 3.471177 17 C 3.674994 2.441484 3.780077 4.218639 4.573167 18 H 4.045233 2.702960 4.663895 4.879053 4.766189 19 H 4.600618 3.452260 4.219492 4.919360 5.560734 6 7 8 9 10 6 H 0.000000 7 H 2.492574 0.000000 8 H 4.307021 5.012632 0.000000 9 S 4.510273 4.576809 3.799720 0.000000 10 O 4.109991 3.845206 4.711170 1.406282 0.000000 11 O 5.658115 5.526608 3.833198 1.406654 2.628428 12 C 3.470971 2.187957 3.497794 3.716551 3.612342 13 C 4.572710 2.637807 4.656703 4.436278 4.163078 14 H 5.560272 3.718068 4.922089 4.811658 4.730886 15 H 4.763624 2.436957 5.611782 5.032809 4.469966 16 C 3.963086 3.498714 2.186806 3.467159 3.923087 17 C 5.305043 4.658157 2.635921 4.056860 4.721521 18 H 5.937774 5.614027 2.436647 4.415038 5.322850 19 H 6.002494 4.923615 3.716468 4.609978 5.126194 11 12 13 14 15 11 O 0.000000 12 C 4.174632 0.000000 13 C 4.720912 1.343465 0.000000 14 H 4.784379 2.141107 1.080278 0.000000 15 H 5.469738 2.136823 1.080187 1.800891 0.000000 16 C 3.587959 1.487019 2.485534 2.770607 3.485873 17 C 3.690375 2.485833 2.941663 2.699833 4.021768 18 H 3.823316 3.486781 4.021691 3.722169 5.101802 19 H 4.142563 2.770687 2.699483 2.081523 3.722473 16 17 18 19 16 C 0.000000 17 C 1.343472 0.000000 18 H 2.137893 1.080324 0.000000 19 H 2.141041 1.080570 1.800579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950833 0.7732938 0.7102254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6223756869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000532 -0.000098 0.000473 Rot= 1.000000 0.000012 -0.000061 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126427773220E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252526 -0.000040782 0.000203585 2 6 0.000266654 -0.000029113 0.000206740 3 6 0.000037103 -0.000019265 0.000063401 4 6 0.000124067 -0.000011273 0.000121529 5 1 0.000031875 -0.000002191 0.000017713 6 1 0.000008107 -0.000000077 0.000009810 7 1 -0.000007677 0.000002708 0.000004974 8 1 0.000034307 -0.000006229 0.000017901 9 16 -0.000550445 0.000074629 -0.000527929 10 8 -0.000399249 0.000121238 -0.000376399 11 8 -0.000197977 0.000005392 -0.000100516 12 6 0.000080570 -0.000021009 0.000080004 13 6 0.000072670 -0.000024095 0.000068300 14 1 0.000009255 -0.000003566 0.000007436 15 1 0.000001759 -0.000000902 0.000004550 16 6 0.000140237 -0.000021377 0.000124112 17 6 0.000089479 -0.000016817 0.000063963 18 1 0.000012740 -0.000001691 0.000006299 19 1 -0.000006002 -0.000005582 0.000004526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550445 RMS 0.000150167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010188731 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50844 # 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 0.067454 -1.331452 1.819109 2 6 0 0.238205 0.003972 1.864555 3 6 0 1.498600 -1.546348 -0.142068 4 6 0 0.718618 -2.130281 0.787762 5 1 0 -0.550357 -1.859346 2.543783 6 1 0 0.546688 -3.205138 0.803480 7 1 0 1.987538 -2.130044 -0.923084 8 1 0 -0.236783 0.614294 2.633248 9 16 0 -1.939884 0.228682 -0.779123 10 8 0 -1.490622 -0.676688 -1.756844 11 8 0 -2.065818 1.619990 -0.615176 12 6 0 1.729422 -0.091217 -0.172304 13 6 0 2.488780 0.450563 -1.139136 14 1 0 2.691039 1.508555 -1.221282 15 1 0 2.957663 -0.129502 -1.920460 16 6 0 1.083119 0.720441 0.892929 17 6 0 1.243442 2.050630 0.991991 18 1 0 0.771728 2.651482 1.755890 19 1 0 1.849460 2.633869 0.313606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.437330 2.831718 0.000000 4 C 1.458019 2.438301 1.346823 0.000000 5 H 1.088813 2.134276 3.392638 2.183418 0.000000 6 H 2.184461 3.394028 2.133490 1.088635 2.458316 7 H 3.441525 3.922387 1.090755 2.130059 4.305038 8 H 2.131035 1.090411 3.922029 3.442572 2.495041 9 S 3.635139 3.432725 3.921701 3.884258 4.163214 10 O 3.955220 4.070219 3.507030 3.669972 4.558309 11 O 4.380366 3.750881 4.791096 4.877074 4.937756 12 C 2.875074 2.526180 1.473636 2.470068 3.962424 13 C 4.217774 3.779774 2.441774 3.675210 5.304332 14 H 4.918620 4.219308 3.452398 4.600851 6.002094 15 H 4.876718 4.662575 2.701666 4.043626 5.935321 16 C 2.469747 1.473521 2.526297 2.875854 3.471147 17 C 3.674991 2.441451 3.780139 4.218669 4.573149 18 H 4.045215 2.702918 4.663943 4.879072 4.766157 19 H 4.600637 3.452238 4.219593 4.919426 5.560737 6 7 8 9 10 6 H 0.000000 7 H 2.492569 0.000000 8 H 4.306965 5.012633 0.000000 9 S 4.525350 4.583552 3.833214 0.000000 10 O 4.135088 3.860699 4.744646 1.406226 0.000000 11 O 5.667419 5.530575 3.861225 1.406583 2.628496 12 C 3.470954 2.187947 3.497833 3.732877 3.636239 13 C 4.572705 2.637699 4.656865 4.448809 4.181854 14 H 5.560289 3.717962 4.922322 4.824834 4.748516 15 H 4.763632 2.436816 5.611950 5.041519 4.484799 16 C 3.963071 3.498734 2.186806 3.489431 3.949356 17 C 5.305102 4.658243 2.635878 4.073071 4.740197 18 H 5.937822 5.614097 2.436593 4.432729 5.341746 19 H 6.002599 4.923752 3.716428 4.619319 5.138356 11 12 13 14 15 11 O 0.000000 12 C 4.186671 0.000000 13 C 4.731433 1.343471 0.000000 14 H 4.796610 2.141105 1.080279 0.000000 15 H 5.477212 2.136842 1.080182 1.800880 0.000000 16 C 3.605464 1.487016 2.485560 2.770635 3.485897 17 C 3.704003 2.485813 2.941562 2.699622 4.021679 18 H 3.838958 3.486761 4.021628 3.722041 5.101739 19 H 4.149697 2.770670 2.699262 2.080978 3.722282 16 17 18 19 16 C 0.000000 17 C 1.343473 0.000000 18 H 2.137893 1.080314 0.000000 19 H 2.141052 1.080570 1.800556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934653 0.7659954 0.7047712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2080616337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 -0.000063 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127217918620E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239841 -0.000038696 0.000192013 2 6 0.000255661 -0.000025989 0.000197413 3 6 0.000022108 -0.000016528 0.000055091 4 6 0.000107990 -0.000006434 0.000111385 5 1 0.000031319 -0.000001800 0.000015894 6 1 0.000006377 0.000000614 0.000008960 7 1 -0.000009794 0.000003841 0.000005317 8 1 0.000034217 -0.000006640 0.000015999 9 16 -0.000488533 0.000060818 -0.000489835 10 8 -0.000373537 0.000115965 -0.000353344 11 8 -0.000190033 0.000002423 -0.000098491 12 6 0.000070709 -0.000019082 0.000074282 13 6 0.000067573 -0.000022087 0.000065284 14 1 0.000009075 -0.000003939 0.000007410 15 1 0.000001253 -0.000000550 0.000004477 16 6 0.000129839 -0.000018952 0.000118438 17 6 0.000080951 -0.000015257 0.000059097 18 1 0.000012187 -0.000001611 0.000005603 19 1 -0.000007204 -0.000006095 0.000005008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489835 RMS 0.000138913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012500842 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81354 # 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 0.080139 -1.333084 1.829987 2 6 0 0.251918 0.002174 1.875730 3 6 0 1.499833 -1.546905 -0.139643 4 6 0 0.724177 -2.131159 0.793586 5 1 0 -0.533227 -1.861404 2.558103 6 1 0 0.550812 -3.205805 0.808596 7 1 0 1.983641 -2.130086 -0.924236 8 1 0 -0.217990 0.611937 2.647969 9 16 0 -1.949560 0.229834 -0.788801 10 8 0 -1.505512 -0.672486 -1.771648 11 8 0 -2.073678 1.620556 -0.619123 12 6 0 1.733190 -0.092161 -0.168452 13 6 0 2.492395 0.449342 -1.135567 14 1 0 2.697090 1.506976 -1.216301 15 1 0 2.958889 -0.130595 -1.918411 16 6 0 1.090313 0.719317 0.898985 17 6 0 1.247650 2.050068 0.995283 18 1 0 0.778544 2.650768 1.760892 19 1 0 1.848390 2.633951 0.312768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.437353 2.831725 0.000000 4 C 1.458024 2.438273 1.346815 0.000000 5 H 1.088804 2.134246 3.392651 2.183427 0.000000 6 H 2.184457 3.394000 2.133483 1.088644 2.458318 7 H 3.441551 3.922398 1.090760 2.130062 4.305055 8 H 2.130982 1.090403 3.922027 3.442527 2.494969 9 S 3.663392 3.463821 3.934020 3.902192 4.192976 10 O 3.990295 4.104521 3.529894 3.698604 4.594085 11 O 4.400120 3.775162 4.799238 4.888671 4.959012 12 C 2.875105 2.526212 1.473623 2.470048 3.962445 13 C 4.217882 3.779895 2.441730 3.675216 5.304445 14 H 4.918764 4.219473 3.452362 4.600875 6.002254 15 H 4.876850 4.662706 2.701628 4.043651 5.935465 16 C 2.469730 1.473510 2.526305 2.875827 3.471121 17 C 3.674987 2.441422 3.780194 4.218693 4.573133 18 H 4.045198 2.702883 4.663985 4.879085 4.766129 19 H 4.600656 3.452221 4.219683 4.919483 5.560742 6 7 8 9 10 6 H 0.000000 7 H 2.492565 0.000000 8 H 4.306913 5.012636 0.000000 9 S 4.539510 4.588859 3.867264 0.000000 10 O 4.159788 3.875164 4.779171 1.406182 0.000000 11 O 5.676274 5.533737 3.890345 1.406522 2.628529 12 C 3.470940 2.187939 3.497869 3.748487 3.660083 13 C 4.572703 2.637601 4.657013 4.460874 4.200757 14 H 5.560308 3.717866 4.922537 4.837892 4.766584 15 H 4.763646 2.436690 5.612106 5.049633 4.499562 16 C 3.963057 3.498753 2.186808 3.511273 3.975891 17 C 5.305152 4.658318 2.635848 4.088809 4.759003 18 H 5.937860 5.614156 2.436558 4.450215 5.360949 19 H 6.002692 4.923873 3.716400 4.627921 5.150338 11 12 13 14 15 11 O 0.000000 12 C 4.198660 0.000000 13 C 4.742097 1.343476 0.000000 14 H 4.809340 2.141104 1.080281 0.000000 15 H 5.484652 2.136860 1.080179 1.800871 0.000000 16 C 3.623220 1.487014 2.485583 2.770663 3.485921 17 C 3.717797 2.485794 2.941469 2.699431 4.021597 18 H 3.854994 3.486744 4.021572 3.721930 5.101682 19 H 4.156683 2.770656 2.699062 2.080485 3.722108 16 17 18 19 16 C 0.000000 17 C 1.343475 0.000000 18 H 2.137893 1.080305 0.000000 19 H 2.141064 1.080571 1.800533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918880 0.7588571 0.6994215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7997656436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 -0.000066 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127954363625E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227395 -0.000036904 0.000180198 2 6 0.000244446 -0.000023078 0.000187654 3 6 0.000009122 -0.000014118 0.000047997 4 6 0.000093452 -0.000001941 0.000102215 5 1 0.000030742 -0.000001430 0.000013993 6 1 0.000004842 0.000001311 0.000008249 7 1 -0.000011656 0.000004982 0.000005893 8 1 0.000034040 -0.000007098 0.000013929 9 16 -0.000429108 0.000047834 -0.000453731 10 8 -0.000350379 0.000111530 -0.000330741 11 8 -0.000182584 0.000000111 -0.000096070 12 6 0.000061724 -0.000017442 0.000068886 13 6 0.000062645 -0.000020270 0.000062231 14 1 0.000008809 -0.000004383 0.000007326 15 1 0.000000800 -0.000000211 0.000004420 16 6 0.000119735 -0.000016718 0.000112806 17 6 0.000072703 -0.000013973 0.000054302 18 1 0.000011620 -0.000001547 0.000004889 19 1 -0.000008345 -0.000006654 0.000005555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453731 RMS 0.000128310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015259298 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.11863 # 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 0.092977 -1.334686 1.841048 2 6 0 0.265939 0.000384 1.887166 3 6 0 1.500466 -1.547350 -0.137475 4 6 0 0.729337 -2.131940 0.799279 5 1 0 -0.515688 -1.863459 2.572760 6 1 0 0.554285 -3.206333 0.813441 7 1 0 1.978718 -2.129962 -0.925896 8 1 0 -0.198484 0.609541 2.663182 9 16 0 -1.958678 0.230889 -0.798345 10 8 0 -1.520466 -0.668257 -1.786658 11 8 0 -2.081786 1.620975 -0.623255 12 6 0 1.736737 -0.093056 -0.164641 13 6 0 2.495983 0.448119 -1.131914 14 1 0 2.703439 1.505339 -1.211038 15 1 0 2.959949 -0.131681 -1.916356 16 6 0 1.097477 0.718235 0.905107 17 6 0 1.251679 2.049558 0.998549 18 1 0 0.785326 2.650098 1.765952 19 1 0 1.846856 2.634105 0.311741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347017 0.000000 3 C 2.437377 2.831732 0.000000 4 C 1.458030 2.438246 1.346808 0.000000 5 H 1.088796 2.134219 3.392665 2.183439 0.000000 6 H 2.184456 3.393975 2.133477 1.088653 2.458325 7 H 3.441578 3.922410 1.090765 2.130066 4.305076 8 H 2.130932 1.090395 3.922026 3.442485 2.494899 9 S 3.691437 3.494857 3.945195 3.919284 4.222898 10 O 4.025863 4.139481 3.552272 3.727069 4.630616 11 O 4.420217 3.800045 4.806953 4.900039 4.980809 12 C 2.875132 2.526240 1.473612 2.470029 3.962463 13 C 4.217977 3.780000 2.441692 3.675221 5.304542 14 H 4.918890 4.219616 3.452331 4.600896 6.002392 15 H 4.876970 4.662822 2.701598 4.043679 5.935594 16 C 2.469714 1.473501 2.526312 2.875799 3.471096 17 C 3.674983 2.441400 3.780237 4.218705 4.573120 18 H 4.045181 2.702857 4.664014 4.879086 4.766106 19 H 4.600671 3.452209 4.219756 4.919525 5.560746 6 7 8 9 10 6 H 0.000000 7 H 2.492564 0.000000 8 H 4.306867 5.012640 0.000000 9 S 4.552728 4.592708 3.901773 0.000000 10 O 4.184129 3.888673 4.814715 1.406149 0.000000 11 O 5.684705 5.536137 3.920522 1.406468 2.628530 12 C 3.470927 2.187933 3.497901 3.763325 3.683906 13 C 4.572703 2.637519 4.657141 4.472411 4.219816 14 H 5.560326 3.717787 4.922722 4.850760 4.785104 15 H 4.763664 2.436587 5.612244 5.057104 4.514294 16 C 3.963041 3.498768 2.186815 3.532611 4.002697 17 C 5.305187 4.658375 2.635835 4.103995 4.777937 18 H 5.937882 5.614196 2.436550 4.467410 5.380445 19 H 6.002763 4.923968 3.716390 4.635712 5.162144 11 12 13 14 15 11 O 0.000000 12 C 4.210623 0.000000 13 C 4.752924 1.343481 0.000000 14 H 4.822575 2.141104 1.080283 0.000000 15 H 5.492085 2.136877 1.080177 1.800862 0.000000 16 C 3.641228 1.487013 2.485605 2.770689 3.485945 17 C 3.731745 2.485777 2.941389 2.699270 4.021525 18 H 3.871400 3.486727 4.021528 3.721842 5.101634 19 H 4.163517 2.770644 2.698895 2.080073 3.721956 16 17 18 19 16 C 0.000000 17 C 1.343477 0.000000 18 H 2.137894 1.080297 0.000000 19 H 2.141077 1.080573 1.800509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903611 0.7518822 0.6941786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3977218054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 -0.000068 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128640061799E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215261 -0.000035393 0.000168265 2 6 0.000233146 -0.000020371 0.000177606 3 6 -0.000002048 -0.000012000 0.000041968 4 6 0.000080339 0.000002226 0.000093928 5 1 0.000030149 -0.000001083 0.000012033 6 1 0.000003481 0.000002011 0.000007662 7 1 -0.000013283 0.000006122 0.000006663 8 1 0.000033792 -0.000007596 0.000011718 9 16 -0.000372688 0.000035764 -0.000419901 10 8 -0.000329318 0.000107864 -0.000308346 11 8 -0.000175502 -0.000001718 -0.000093330 12 6 0.000053550 -0.000016062 0.000063803 13 6 0.000057904 -0.000018620 0.000059163 14 1 0.000008470 -0.000004887 0.000007197 15 1 0.000000396 0.000000114 0.000004376 16 6 0.000109974 -0.000014664 0.000107269 17 6 0.000064766 -0.000012955 0.000049603 18 1 0.000011045 -0.000001497 0.000004163 19 1 -0.000009432 -0.000007256 0.000006160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419901 RMS 0.000118383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018508623 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.42373 # 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 0.105954 -1.336261 1.852273 2 6 0 0.280254 -0.001400 1.898839 3 6 0 1.500512 -1.547685 -0.135547 4 6 0 0.734101 -2.132625 0.804844 5 1 0 -0.497758 -1.865516 2.587719 6 1 0 0.557120 -3.206725 0.818027 7 1 0 1.972799 -2.129670 -0.928024 8 1 0 -0.178292 0.607101 2.678846 9 16 0 -1.967193 0.231854 -0.807738 10 8 0 -1.535507 -0.664001 -1.801863 11 8 0 -2.090157 1.621258 -0.627568 12 6 0 1.740062 -0.093904 -0.160871 13 6 0 2.499537 0.446891 -1.128181 14 1 0 2.710067 1.503638 -1.205511 15 1 0 2.960848 -0.132763 -1.914293 16 6 0 1.104598 0.717190 0.911284 17 6 0 1.255504 2.049095 1.001780 18 1 0 0.792039 2.649468 1.771051 19 1 0 1.844836 2.634325 0.310524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346997 0.000000 3 C 2.437400 2.831740 0.000000 4 C 1.458037 2.438221 1.346802 0.000000 5 H 1.088789 2.134194 3.392680 2.183454 0.000000 6 H 2.184456 3.393952 2.133472 1.088662 2.458337 7 H 3.441607 3.922422 1.090771 2.130073 4.305100 8 H 2.130886 1.090390 3.922027 3.442448 2.494834 9 S 3.719217 3.525760 3.955196 3.935501 4.252920 10 O 4.061901 4.175072 3.574202 3.755383 4.667869 11 O 4.440656 3.825519 4.814269 4.911199 5.003138 12 C 2.875153 2.526262 1.473603 2.470010 3.962473 13 C 4.218053 3.780083 2.441661 3.675222 5.304613 14 H 4.918991 4.219730 3.452307 4.600911 6.002494 15 H 4.877073 4.662919 2.701578 4.043706 5.935698 16 C 2.469698 1.473492 2.526314 2.875769 3.471073 17 C 3.674974 2.441385 3.780261 4.218700 4.573107 18 H 4.045163 2.702843 4.664027 4.879071 4.766089 19 H 4.600679 3.452204 4.219804 4.919543 5.560749 6 7 8 9 10 6 H 0.000000 7 H 2.492566 0.000000 8 H 4.306825 5.012646 0.000000 9 S 4.564985 4.595084 3.936654 0.000000 10 O 4.208130 3.901281 4.851236 1.406127 0.000000 11 O 5.692735 5.537811 3.951723 1.406423 2.628500 12 C 3.470914 2.187929 3.497925 3.777340 3.707725 13 C 4.572703 2.637458 4.657240 4.483369 4.239046 14 H 5.560342 3.717727 4.922868 4.863375 4.804081 15 H 4.763688 2.436515 5.612355 5.063891 4.529025 16 C 3.963021 3.498777 2.186825 3.553377 4.029766 17 C 5.305200 4.658405 2.635843 4.118555 4.796983 18 H 5.937881 5.614211 2.436575 4.484236 5.400210 19 H 6.002802 4.924025 3.716400 4.642622 5.173766 11 12 13 14 15 11 O 0.000000 12 C 4.222578 0.000000 13 C 4.763932 1.343484 0.000000 14 H 4.836322 2.141103 1.080285 0.000000 15 H 5.499537 2.136894 1.080176 1.800853 0.000000 16 C 3.659490 1.487012 2.485625 2.770713 3.485968 17 C 3.745833 2.485759 2.941328 2.699150 4.021466 18 H 3.888141 3.486712 4.021497 3.721784 5.101598 19 H 4.170191 2.770636 2.698772 2.079769 3.721837 16 17 18 19 16 C 0.000000 17 C 1.343478 0.000000 18 H 2.137894 1.080290 0.000000 19 H 2.141091 1.080574 1.800486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888945 0.7450739 0.6890446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0022120242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 -0.000070 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129277914278E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203520 -0.000034152 0.000156324 2 6 0.000221892 -0.000017862 0.000167406 3 6 -0.000011586 -0.000010140 0.000036857 4 6 0.000068548 0.000006088 0.000086466 5 1 0.000029554 -0.000000760 0.000010034 6 1 0.000002285 0.000002713 0.000007186 7 1 -0.000014696 0.000007255 0.000007597 8 1 0.000033492 -0.000008130 0.000009397 9 16 -0.000319767 0.000024751 -0.000388594 10 8 -0.000309949 0.000104874 -0.000285999 11 8 -0.000168678 -0.000003263 -0.000090333 12 6 0.000046136 -0.000014915 0.000059009 13 6 0.000053362 -0.000017122 0.000056112 14 1 0.000008073 -0.000005441 0.000007030 15 1 0.000000037 0.000000424 0.000004343 16 6 0.000100594 -0.000012766 0.000101873 17 6 0.000057178 -0.000012195 0.000045033 18 1 0.000010469 -0.000001460 0.000003436 19 1 -0.000010464 -0.000007900 0.000006823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388594 RMS 0.000109155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022292617 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.72882 # 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 0.119061 -1.337815 1.863639 2 6 0 0.294845 -0.003186 1.910723 3 6 0 1.499982 -1.547913 -0.133847 4 6 0 0.738473 -2.133218 0.810284 5 1 0 -0.479453 -1.867583 2.602946 6 1 0 0.559328 -3.206981 0.822369 7 1 0 1.965911 -2.129211 -0.930589 8 1 0 -0.157436 0.604611 2.694919 9 16 0 -1.975067 0.232736 -0.816969 10 8 0 -1.550651 -0.659719 -1.817245 11 8 0 -2.098807 1.621410 -0.632054 12 6 0 1.743164 -0.094709 -0.157144 13 6 0 2.503051 0.445652 -1.124375 14 1 0 2.716955 1.501866 -1.199736 15 1 0 2.961588 -0.133848 -1.912222 16 6 0 1.111663 0.716180 0.917505 17 6 0 1.259099 2.048677 1.004963 18 1 0 0.798648 2.648875 1.776169 19 1 0 1.842304 2.634607 0.309116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.437424 2.831749 0.000000 4 C 1.458045 2.438198 1.346797 0.000000 5 H 1.088783 2.134172 3.392697 2.183471 0.000000 6 H 2.184459 3.393932 2.133469 1.088672 2.458355 7 H 3.441638 3.922435 1.090777 2.130084 4.305128 8 H 2.130844 1.090385 3.922029 3.442414 2.494775 9 S 3.746686 3.556468 3.964004 3.950822 4.282992 10 O 4.098372 4.211251 3.595702 3.783543 4.705793 11 O 4.461438 3.851571 4.821214 4.922168 5.025993 12 C 2.875167 2.526277 1.473595 2.469988 3.962475 13 C 4.218103 3.780139 2.441638 3.675216 5.304650 14 H 4.919056 4.219805 3.452289 4.600914 6.002550 15 H 4.877153 4.662992 2.701571 4.043730 5.935768 16 C 2.469681 1.473486 2.526311 2.875732 3.471051 17 C 3.674961 2.441378 3.780260 4.218672 4.573096 18 H 4.045144 2.702841 4.664018 4.879034 4.766078 19 H 4.600678 3.452205 4.219819 4.919529 5.560749 6 7 8 9 10 6 H 0.000000 7 H 2.492574 0.000000 8 H 4.306789 5.012654 0.000000 9 S 4.576270 4.595978 3.971829 0.000000 10 O 4.231799 3.913027 4.888681 1.406114 0.000000 11 O 5.700386 5.538793 3.983911 1.406385 2.628441 12 C 3.470901 2.187929 3.497941 3.790492 3.731540 13 C 4.572702 2.637422 4.657303 4.493704 4.258452 14 H 5.560352 3.717692 4.922960 4.875682 4.823508 15 H 4.763716 2.436483 5.612431 5.069963 4.543772 16 C 3.962994 3.498777 2.186838 3.573516 4.057076 17 C 5.305182 4.658400 2.635877 4.132421 4.816114 18 H 5.937850 5.614192 2.436640 4.500620 5.420205 19 H 6.002800 4.924033 3.716436 4.648588 5.185184 11 12 13 14 15 11 O 0.000000 12 C 4.234542 0.000000 13 C 4.775132 1.343486 0.000000 14 H 4.850580 2.141103 1.080288 0.000000 15 H 5.507028 2.136911 1.080175 1.800845 0.000000 16 C 3.678001 1.487012 2.485643 2.770736 3.485989 17 C 3.760042 2.485742 2.941290 2.699082 4.021424 18 H 3.905184 3.486698 4.021484 3.721766 5.101576 19 H 4.176688 2.770630 2.698704 2.079603 3.721757 16 17 18 19 16 C 0.000000 17 C 1.343478 0.000000 18 H 2.137894 1.080283 0.000000 19 H 2.141106 1.080576 1.800463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874983 0.7384351 0.6840212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6135599822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 -0.000072 0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129870785910E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192240 -0.000033158 0.000144484 2 6 0.000210823 -0.000015542 0.000157185 3 6 -0.000019669 -0.000008521 0.000032556 4 6 0.000057994 0.000009663 0.000079760 5 1 0.000028966 -0.000000458 0.000008013 6 1 0.000001238 0.000003413 0.000006808 7 1 -0.000015914 0.000008379 0.000008665 8 1 0.000033154 -0.000008699 0.000006989 9 16 -0.000270788 0.000014968 -0.000359994 10 8 -0.000291914 0.000102434 -0.000263621 11 8 -0.000162011 -0.000004717 -0.000087141 12 6 0.000039444 -0.000013977 0.000054499 13 6 0.000049032 -0.000015756 0.000053103 14 1 0.000007623 -0.000006037 0.000006834 15 1 -0.000000282 0.000000722 0.000004315 16 6 0.000091634 -0.000011004 0.000096670 17 6 0.000049975 -0.000011689 0.000040620 18 1 0.000009900 -0.000001433 0.000002715 19 1 -0.000011447 -0.000008587 0.000007540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359994 RMS 0.000100641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026661054 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.03391 # 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 0.132288 -1.339354 1.875126 2 6 0 0.309700 -0.004977 1.922795 3 6 0 1.498888 -1.548034 -0.132363 4 6 0 0.742461 -2.133721 0.815601 5 1 0 -0.460786 -1.869671 2.618407 6 1 0 0.560921 -3.207106 0.826479 7 1 0 1.958082 -2.128583 -0.933557 8 1 0 -0.135938 0.602064 2.711362 9 16 0 -1.982276 0.233549 -0.826033 10 8 0 -1.565897 -0.655416 -1.832770 11 8 0 -2.107745 1.621442 -0.636705 12 6 0 1.746041 -0.095473 -0.153462 13 6 0 2.506518 0.444399 -1.120504 14 1 0 2.724084 1.500018 -1.193730 15 1 0 2.962169 -0.134939 -1.910142 16 6 0 1.118657 0.715201 0.923758 17 6 0 1.262441 2.048298 1.008090 18 1 0 0.805118 2.648314 1.781289 19 1 0 1.839235 2.634945 0.307516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346963 0.000000 3 C 2.437449 2.831760 0.000000 4 C 1.458055 2.438178 1.346792 0.000000 5 H 1.088778 2.134152 3.392714 2.183491 0.000000 6 H 2.184464 3.393913 2.133467 1.088682 2.458378 7 H 3.441672 3.922449 1.090783 2.130098 4.305160 8 H 2.130807 1.090381 3.922034 3.442385 2.494722 9 S 3.773813 3.586936 3.971614 3.965239 4.313077 10 O 4.135226 4.247964 3.616774 3.811531 4.744329 11 O 4.482562 3.878186 4.827809 4.932962 5.049366 12 C 2.875171 2.526283 1.473588 2.469962 3.962463 13 C 4.218121 3.780160 2.441624 3.675201 5.304645 14 H 4.919077 4.219833 3.452278 4.600902 6.002548 15 H 4.877202 4.663034 2.701579 4.043750 5.935796 16 C 2.469661 1.473480 2.526301 2.875688 3.471028 17 C 3.674940 2.441380 3.780230 4.218615 4.573085 18 H 4.045121 2.702854 4.663980 4.878969 4.766074 19 H 4.600665 3.452215 4.219791 4.919475 5.560743 6 7 8 9 10 6 H 0.000000 7 H 2.492589 0.000000 8 H 4.306759 5.012663 0.000000 9 S 4.586584 4.595394 4.007235 0.000000 10 O 4.255124 3.923930 4.926983 1.406111 0.000000 11 O 5.707675 5.539111 4.017052 1.406355 2.628355 12 C 3.470886 2.187931 3.497945 3.802756 3.755335 13 C 4.572699 2.637417 4.657319 4.503381 4.278022 14 H 5.560353 3.717686 4.922986 4.887634 4.843366 15 H 4.763749 2.436499 5.612463 5.075294 4.558538 16 C 3.962957 3.498765 2.186856 3.592985 4.084589 17 C 5.305127 4.658351 2.635942 4.145541 4.835291 18 H 5.937780 5.614130 2.436752 4.516501 5.440382 19 H 6.002746 4.923980 3.716502 4.653556 5.196365 11 12 13 14 15 11 O 0.000000 12 C 4.246526 0.000000 13 C 4.786534 1.343487 0.000000 14 H 4.865345 2.141102 1.080290 0.000000 15 H 5.514576 2.136926 1.080176 1.800837 0.000000 16 C 3.696753 1.487013 2.485658 2.770756 3.486010 17 C 3.774349 2.485724 2.941280 2.699078 4.021402 18 H 3.922490 3.486684 4.021492 3.721794 5.101571 19 H 4.182988 2.770626 2.698703 2.079605 3.721726 16 17 18 19 16 C 0.000000 17 C 1.343477 0.000000 18 H 2.137894 1.080278 0.000000 19 H 2.141121 1.080578 1.800439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861821 0.7319681 0.6791097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2321166488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 -0.000074 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130421490919E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181490 -0.000032401 0.000132846 2 6 0.000200035 -0.000013405 0.000147043 3 6 -0.000026457 -0.000007114 0.000028957 4 6 0.000048597 0.000012971 0.000073755 5 1 0.000028396 -0.000000178 0.000005984 6 1 0.000000330 0.000004110 0.000006521 7 1 -0.000016958 0.000009489 0.000009845 8 1 0.000032794 -0.000009297 0.000004517 9 16 -0.000226144 0.000006595 -0.000334121 10 8 -0.000274870 0.000100362 -0.000241272 11 8 -0.000155408 -0.000006223 -0.000083810 12 6 0.000033423 -0.000013223 0.000050249 13 6 0.000044915 -0.000014512 0.000050156 14 1 0.000007136 -0.000006663 0.000006617 15 1 -0.000000563 0.000001006 0.000004295 16 6 0.000083133 -0.000009361 0.000091706 17 6 0.000043189 -0.000011423 0.000036392 18 1 0.000009343 -0.000001416 0.000002008 19 1 -0.000012382 -0.000009318 0.000008311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334121 RMS 0.000092840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031742005 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.33900 # 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 0.145632 -1.340886 1.886715 2 6 0 0.324809 -0.006783 1.935033 3 6 0 1.497243 -1.548049 -0.131083 4 6 0 0.746070 -2.134138 0.820798 5 1 0 -0.441763 -1.871789 2.634070 6 1 0 0.561912 -3.207100 0.830368 7 1 0 1.949335 -2.127783 -0.936902 8 1 0 -0.113815 0.599451 2.728136 9 16 0 -1.988807 0.234304 -0.834935 10 8 0 -1.581231 -0.651100 -1.848394 11 8 0 -2.116972 1.621364 -0.641513 12 6 0 1.748692 -0.096200 -0.149828 13 6 0 2.509931 0.443128 -1.116573 14 1 0 2.731433 1.498086 -1.187510 15 1 0 2.962593 -0.136039 -1.908057 16 6 0 1.125570 0.714250 0.930033 17 6 0 1.265505 2.047952 1.011152 18 1 0 0.811417 2.647779 1.786396 19 1 0 1.835603 2.635333 0.305725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346948 0.000000 3 C 2.437474 2.831773 0.000000 4 C 1.458066 2.438159 1.346788 0.000000 5 H 1.088775 2.134135 3.392731 2.183514 0.000000 6 H 2.184471 3.393896 2.133467 1.088693 2.458406 7 H 3.441710 3.922465 1.090789 2.130116 4.305197 8 H 2.130776 1.090378 3.922040 3.442361 2.494679 9 S 3.800584 3.617135 3.978032 3.978759 4.343152 10 O 4.172398 4.285143 3.637400 3.839312 4.783404 11 O 4.504024 3.905348 4.834073 4.943597 5.073251 12 C 2.875162 2.526279 1.473582 2.469931 3.962436 13 C 4.218099 3.780142 2.441621 3.675175 5.304589 14 H 4.919044 4.219804 3.452275 4.600872 6.002475 15 H 4.877215 4.663041 2.701603 4.043764 5.935772 16 C 2.469636 1.473476 2.526283 2.875633 3.471005 17 C 3.674909 2.441394 3.780163 4.218522 4.573073 18 H 4.045093 2.702884 4.663910 4.878871 4.766078 19 H 4.600635 3.452234 4.219712 4.919373 5.560731 6 7 8 9 10 6 H 0.000000 7 H 2.492611 0.000000 8 H 4.306734 5.012673 0.000000 9 S 4.595940 4.593345 4.042821 0.000000 10 O 4.278080 3.933994 4.966066 1.406115 0.000000 11 O 5.714622 5.538790 4.051108 1.406332 2.628245 12 C 3.470869 2.187937 3.497934 3.814120 3.779077 13 C 4.572693 2.637447 4.657281 4.512380 4.297732 14 H 5.560344 3.717715 4.922933 4.899196 4.863624 15 H 4.763786 2.436571 5.612443 5.079874 4.573312 16 C 3.962906 3.498740 2.186877 3.611760 4.112251 17 C 5.305026 4.658250 2.636042 4.157873 4.854461 18 H 5.937663 5.614017 2.436920 4.531831 5.460683 19 H 6.002629 4.923852 3.716601 4.657484 5.207266 11 12 13 14 15 11 O 0.000000 12 C 4.258537 0.000000 13 C 4.798140 1.343486 0.000000 14 H 4.880609 2.141100 1.080293 0.000000 15 H 5.522189 2.136939 1.080178 1.800829 0.000000 16 C 3.715736 1.487014 2.485670 2.770773 3.486029 17 C 3.788724 2.485706 2.941304 2.699150 4.021406 18 H 3.940016 3.486670 4.021525 3.721878 5.101586 19 H 4.189062 2.770623 2.698780 2.079806 3.721752 16 17 18 19 16 C 0.000000 17 C 1.343475 0.000000 18 H 2.137893 1.080274 0.000000 19 H 2.141137 1.080580 1.800416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849558 0.7256741 0.6743105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8582400316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 -0.000076 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130932758387E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171312 -0.000031869 0.000121478 2 6 0.000189615 -0.000011429 0.000137064 3 6 -0.000032095 -0.000005900 0.000025969 4 6 0.000040282 0.000016035 0.000068412 5 1 0.000027854 0.000000084 0.000003959 6 1 -0.000000452 0.000004804 0.000006313 7 1 -0.000017849 0.000010586 0.000011120 8 1 0.000032420 -0.000009921 0.000001996 9 16 -0.000186109 -0.000000197 -0.000310901 10 8 -0.000258525 0.000098477 -0.000219061 11 8 -0.000148800 -0.000007915 -0.000080405 12 6 0.000028029 -0.000012638 0.000046263 13 6 0.000041015 -0.000013369 0.000047285 14 1 0.000006617 -0.000007314 0.000006386 15 1 -0.000000811 0.000001279 0.000004278 16 6 0.000075095 -0.000007820 0.000087001 17 6 0.000036863 -0.000011393 0.000032388 18 1 0.000008807 -0.000001407 0.000001322 19 1 -0.000013270 -0.000010093 0.000009134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310901 RMS 0.000085730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037568805 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.64410 # 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 0.159090 -1.342418 1.898389 2 6 0 0.340163 -0.008611 1.947415 3 6 0 1.495058 -1.547961 -0.129998 4 6 0 0.749311 -2.134473 0.825876 5 1 0 -0.422390 -1.873949 2.649907 6 1 0 0.562318 -3.206966 0.834049 7 1 0 1.939693 -2.126808 -0.940596 8 1 0 -0.091081 0.596760 2.745206 9 16 0 -1.994665 0.235020 -0.843683 10 8 0 -1.596627 -0.646783 -1.864065 11 8 0 -2.126486 1.621185 -0.646467 12 6 0 1.751117 -0.096892 -0.146246 13 6 0 2.513283 0.441834 -1.112591 14 1 0 2.738984 1.496065 -1.181093 15 1 0 2.962859 -0.137151 -1.905968 16 6 0 1.132393 0.713320 0.936321 17 6 0 1.268272 2.047635 1.014142 18 1 0 0.817517 2.647263 1.791478 19 1 0 1.831387 2.635763 0.303746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.437501 2.831789 0.000000 4 C 1.458080 2.438144 1.346785 0.000000 5 H 1.088772 2.134120 3.392749 2.183540 0.000000 6 H 2.184480 3.393879 2.133469 1.088703 2.458440 7 H 3.441751 3.922482 1.090794 2.130138 4.305239 8 H 2.130750 1.090375 3.922049 3.442343 2.494645 9 S 3.827000 3.647055 3.983282 3.991407 4.373211 10 O 4.209811 4.322708 3.657544 3.866837 4.822936 11 O 4.525825 3.933042 4.840022 4.954086 5.097646 12 C 2.875138 2.526263 1.473578 2.469893 3.962390 13 C 4.218031 3.780078 2.441630 3.675134 5.304472 14 H 4.918947 4.219709 3.452281 4.600818 6.002319 15 H 4.877184 4.663005 2.701647 4.043768 5.935687 16 C 2.469606 1.473473 2.526254 2.875566 3.470978 17 C 3.674865 2.441420 3.780053 4.218388 4.573061 18 H 4.045059 2.702933 4.663800 4.878733 4.766091 19 H 4.600586 3.452262 4.219574 4.919214 5.560710 6 7 8 9 10 6 H 0.000000 7 H 2.492642 0.000000 8 H 4.306715 5.012685 0.000000 9 S 4.604369 4.589858 4.078555 0.000000 10 O 4.300628 3.943201 5.005842 1.406126 0.000000 11 O 5.721245 5.537850 4.086046 1.406316 2.628112 12 C 3.470848 2.187947 3.497906 3.824587 3.802719 13 C 4.572681 2.637520 4.657179 4.520694 4.317541 14 H 5.560321 3.717783 4.922788 4.910347 4.884236 15 H 4.763828 2.436709 5.612362 5.083700 4.588071 16 C 3.962839 3.498697 2.186902 3.629832 4.139999 17 C 5.304869 4.658088 2.636183 4.169394 4.873562 18 H 5.937490 5.613845 2.437152 4.546576 5.481042 19 H 6.002437 4.923637 3.716739 4.660347 5.217834 11 12 13 14 15 11 O 0.000000 12 C 4.270576 0.000000 13 C 4.809948 1.343482 0.000000 14 H 4.896353 2.141098 1.080295 0.000000 15 H 5.529875 2.136951 1.080180 1.800822 0.000000 16 C 3.734934 1.487016 2.485680 2.770787 3.486046 17 C 3.803139 2.485687 2.941368 2.699311 4.021437 18 H 3.957722 3.486656 4.021586 3.722024 5.101623 19 H 4.194882 2.770621 2.698948 2.080238 3.721843 16 17 18 19 16 C 0.000000 17 C 1.343471 0.000000 18 H 2.137890 1.080270 0.000000 19 H 2.141152 1.080582 1.800392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838284 0.7195530 0.6696227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4922634738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_ts_pm6_IRC.chk" B after Tr= 0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 -0.000077 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131407190910E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161717 -0.000031542 0.000110436 2 6 0.000179616 -0.000009607 0.000127294 3 6 -0.000036697 -0.000004876 0.000023535 4 6 0.000032981 0.000018878 0.000063672 5 1 0.000027342 0.000000331 0.000001940 6 1 -0.000001118 0.000005491 0.000006174 7 1 -0.000018606 0.000011670 0.000012475 8 1 0.000032036 -0.000010555 -0.000000534 9 16 -0.000150848 -0.000005265 -0.000290119 10 8 -0.000242619 0.000096539 -0.000197204 11 8 -0.000142134 -0.000009845 -0.000076971 12 6 0.000023217 -0.000012193 0.000042512 13 6 0.000037325 -0.000012311 0.000044501 14 1 0.000006070 -0.000007985 0.000006138 15 1 -0.000001030 0.000001543 0.000004268 16 6 0.000067543 -0.000006381 0.000082584 17 6 0.000031015 -0.000011577 0.000028625 18 1 0.000008304 -0.000001408 0.000000667 19 1 -0.000014114 -0.000010907 0.000010006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290119 RMS 0.000079270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044135056 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.94919 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.94919 2 -0.02263 -14.64410 3 -0.02258 -14.33900 4 -0.02252 -14.03391 5 -0.02246 -13.72882 6 -0.02240 -13.42373 7 -0.02233 -13.11863 8 -0.02226 -12.81354 9 -0.02218 -12.50844 10 -0.02209 -12.20335 11 -0.02200 -11.89825 12 -0.02191 -11.59315 13 -0.02180 -11.28806 14 -0.02169 -10.98296 15 -0.02157 -10.67787 16 -0.02144 -10.37278 17 -0.02131 -10.06768 18 -0.02116 -9.76259 19 -0.02100 -9.45749 20 -0.02083 -9.15239 21 -0.02064 -8.84729 22 -0.02044 -8.54219 23 -0.02022 -8.23709 24 -0.01998 -7.93198 25 -0.01972 -7.62688 26 -0.01944 -7.32178 27 -0.01913 -7.01668 28 -0.01880 -6.71159 29 -0.01843 -6.40651 30 -0.01803 -6.10143 31 -0.01759 -5.79636 32 -0.01712 -5.49128 33 -0.01659 -5.18621 34 -0.01602 -4.88113 35 -0.01540 -4.57605 36 -0.01471 -4.27095 37 -0.01396 -3.96586 38 -0.01314 -3.66075 39 -0.01224 -3.35565 40 -0.01126 -3.05054 41 -0.01020 -2.74543 42 -0.00906 -2.44033 43 -0.00784 -2.13523 44 -0.00654 -1.83015 45 -0.00518 -1.52508 46 -0.00380 -1.22003 47 -0.00246 -0.91500 48 -0.00126 -0.60998 49 -0.00036 -0.30500 50 0.00000 0.00000 51 -0.00046 0.30507 52 -0.00199 0.61010 53 -0.00469 0.91517 54 -0.00846 1.22025 55 -0.01299 1.52532 56 -0.01785 1.83035 57 -0.02261 2.13528 58 -0.02691 2.43997 59 -0.03054 2.74428 60 -0.03345 3.04837 61 -0.03574 3.35251 62 -0.03745 3.65634 63 -0.03870 3.95968 64 -0.03963 4.26323 65 -0.04035 4.56728 66 -0.04089 4.87165 67 -0.04131 5.17626 68 -0.04161 5.48103 69 -0.04179 5.78570 70 -0.04188 6.08680 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159090 -1.342418 1.898389 2 6 0 0.340163 -0.008611 1.947415 3 6 0 1.495058 -1.547961 -0.129998 4 6 0 0.749311 -2.134473 0.825876 5 1 0 -0.422390 -1.873949 2.649907 6 1 0 0.562318 -3.206966 0.834049 7 1 0 1.939693 -2.126808 -0.940596 8 1 0 -0.091081 0.596760 2.745206 9 16 0 -1.994665 0.235020 -0.843683 10 8 0 -1.596627 -0.646783 -1.864065 11 8 0 -2.126486 1.621185 -0.646467 12 6 0 1.751117 -0.096892 -0.146246 13 6 0 2.513283 0.441834 -1.112591 14 1 0 2.738984 1.496065 -1.181093 15 1 0 2.962859 -0.137151 -1.905968 16 6 0 1.132393 0.713320 0.936321 17 6 0 1.268272 2.047635 1.014142 18 1 0 0.817517 2.647263 1.791478 19 1 0 1.831387 2.635763 0.303746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.437501 2.831789 0.000000 4 C 1.458080 2.438144 1.346785 0.000000 5 H 1.088772 2.134120 3.392749 2.183540 0.000000 6 H 2.184480 3.393879 2.133469 1.088703 2.458440 7 H 3.441751 3.922482 1.090794 2.130138 4.305239 8 H 2.130750 1.090375 3.922049 3.442343 2.494645 9 S 3.827000 3.647055 3.983282 3.991407 4.373211 10 O 4.209811 4.322708 3.657544 3.866837 4.822936 11 O 4.525825 3.933042 4.840022 4.954086 5.097646 12 C 2.875138 2.526263 1.473578 2.469893 3.962390 13 C 4.218031 3.780078 2.441630 3.675134 5.304472 14 H 4.918947 4.219709 3.452281 4.600818 6.002319 15 H 4.877184 4.663005 2.701647 4.043768 5.935687 16 C 2.469606 1.473473 2.526254 2.875566 3.470978 17 C 3.674865 2.441420 3.780053 4.218388 4.573061 18 H 4.045059 2.702933 4.663800 4.878733 4.766091 19 H 4.600586 3.452262 4.219574 4.919214 5.560710 6 7 8 9 10 6 H 0.000000 7 H 2.492642 0.000000 8 H 4.306715 5.012685 0.000000 9 S 4.604369 4.589858 4.078555 0.000000 10 O 4.300628 3.943201 5.005842 1.406126 0.000000 11 O 5.721245 5.537850 4.086046 1.406316 2.628112 12 C 3.470848 2.187947 3.497906 3.824587 3.802719 13 C 4.572681 2.637520 4.657179 4.520694 4.317541 14 H 5.560321 3.717783 4.922788 4.910347 4.884236 15 H 4.763828 2.436709 5.612362 5.083700 4.588071 16 C 3.962839 3.498697 2.186902 3.629832 4.139999 17 C 5.304869 4.658088 2.636183 4.169394 4.873562 18 H 5.937490 5.613845 2.437152 4.546576 5.481042 19 H 6.002437 4.923637 3.716739 4.660347 5.217834 11 12 13 14 15 11 O 0.000000 12 C 4.270576 0.000000 13 C 4.809948 1.343482 0.000000 14 H 4.896353 2.141098 1.080295 0.000000 15 H 5.529875 2.136951 1.080180 1.800822 0.000000 16 C 3.734934 1.487016 2.485680 2.770787 3.486046 17 C 3.803139 2.485687 2.941368 2.699311 4.021437 18 H 3.957722 3.486656 4.021586 3.722024 5.101623 19 H 4.194882 2.770621 2.698948 2.080238 3.721843 16 17 18 19 16 C 0.000000 17 C 1.343471 0.000000 18 H 2.137890 1.080270 0.000000 19 H 2.141152 1.080582 1.800392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838284 0.7195530 0.6696227 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52406 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44008 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09391 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142630 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.177491 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152238 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152304 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853949 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850906 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846280 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847356 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.859348 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.569306 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572102 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.953011 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.352665 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841590 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841812 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.960370 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.343639 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841907 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841097 Mulliken charges: 1 1 C -0.142630 2 C -0.177491 3 C -0.152238 4 C -0.152304 5 H 0.146051 6 H 0.149094 7 H 0.153720 8 H 0.152644 9 S 1.140652 10 O -0.569306 11 O -0.572102 12 C 0.046989 13 C -0.352665 14 H 0.158410 15 H 0.158188 16 C 0.039630 17 C -0.343639 18 H 0.158093 19 H 0.158903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003421 2 C -0.024847 3 C 0.001482 4 C -0.003210 9 S 1.140652 10 O -0.569306 11 O -0.572102 12 C 0.046989 13 C -0.036067 16 C 0.039630 17 C -0.026644 APT charges: 1 1 C -0.142630 2 C -0.177491 3 C -0.152238 4 C -0.152304 5 H 0.146051 6 H 0.149094 7 H 0.153720 8 H 0.152644 9 S 1.140652 10 O -0.569306 11 O -0.572102 12 C 0.046989 13 C -0.352665 14 H 0.158410 15 H 0.158188 16 C 0.039630 17 C -0.343639 18 H 0.158093 19 H 0.158903 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003421 2 C -0.024847 3 C 0.001482 4 C -0.003210 9 S 1.140652 10 O -0.569306 11 O -0.572102 12 C 0.046989 13 C -0.036067 16 C 0.039630 17 C -0.026644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3210 Y= -0.2601 Z= 1.5561 Tot= 1.6101 N-N= 3.274922634738D+02 E-N=-5.836307640596D+02 KE=-3.417619678633D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.965 4.670 123.801 -33.568 14.520 67.083 This type of calculation cannot be archived. EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 3 minutes 43.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:24:44 2018.