Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17848. 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 13-Feb-2018 ****************************************** %chk=H:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.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 0.57191 -0.37687 1.72946 C 0.20545 0.82116 1.13184 C -1.05149 0.91376 0.36012 C -1.56009 -0.37618 -0.17973 C -0.68004 -1.55407 0.05216 C 0.12125 -1.59943 1.18525 H -1.31391 3.02148 0.57729 H 1.30596 -0.38935 2.53779 H 0.62325 1.76148 1.49664 C -1.67563 2.08684 0.1767 C -2.73115 -0.51321 -0.8162 H -0.88505 -2.453 -0.53207 H 0.51487 -2.54007 1.55731 H -3.088 -1.45389 -1.21114 H -3.41792 0.3045 -0.98543 H -2.59667 2.19477 -0.37552 S 1.39785 0.37232 -0.78873 O 2.75908 0.48619 -0.3667 O 0.65225 -0.83807 -1.16865 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 0.571909 -0.376865 1.729463 2 6 0 0.205453 0.821157 1.131842 3 6 0 -1.051492 0.913756 0.360121 4 6 0 -1.560089 -0.376180 -0.179733 5 6 0 -0.680037 -1.554074 0.052163 6 6 0 0.121245 -1.599426 1.185247 7 1 0 -1.313914 3.021478 0.577291 8 1 0 1.305962 -0.389354 2.537792 9 1 0 0.623248 1.761479 1.496640 10 6 0 -1.675635 2.086843 0.176699 11 6 0 -2.731152 -0.513209 -0.816197 12 1 0 -0.885050 -2.453002 -0.532073 13 1 0 0.514873 -2.540072 1.557313 14 1 0 -3.088000 -1.453889 -1.211139 15 1 0 -3.417920 0.304500 -0.985432 16 1 0 -2.596668 2.194772 -0.375516 17 16 0 1.397848 0.372321 -0.788728 18 8 0 2.759080 0.486188 -0.366704 19 8 0 0.652255 -0.838069 -1.168653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388056 0.000000 3 C 2.485203 1.477850 0.000000 4 C 2.861895 2.504193 1.487967 0.000000 5 C 2.401359 2.755272 2.514558 1.488523 0.000000 6 C 1.412064 2.422636 2.893481 2.487245 1.388521 7 H 4.053710 2.730827 2.135070 3.489666 4.649004 8 H 1.091964 2.157117 3.463804 3.949603 3.388085 9 H 2.151594 1.091712 2.194326 3.485222 3.844211 10 C 3.678639 2.460234 1.341391 2.491360 3.776638 11 C 4.172432 3.768161 2.498241 1.339870 2.458561 12 H 3.398178 3.831178 3.486943 2.212015 1.091528 13 H 2.170796 3.402151 3.976896 3.464856 2.159972 14 H 4.816851 4.638128 3.495992 2.135361 2.721076 15 H 4.873772 4.228311 2.789567 2.136355 3.467983 16 H 4.591746 3.465664 2.137693 2.778960 4.232048 17 S 2.754040 2.304745 2.759035 3.111353 2.955622 18 O 3.149998 2.979740 3.902762 4.408384 4.020652 19 O 2.935684 2.871401 2.882498 2.466935 1.943722 6 7 8 9 10 6 C 0.000000 7 H 4.876684 0.000000 8 H 2.167304 4.726636 0.000000 9 H 3.412427 2.487046 2.485192 0.000000 10 C 4.223094 1.079287 4.538307 2.670762 0.000000 11 C 3.649907 4.055168 5.250036 4.666414 2.976614 12 H 2.165735 5.602191 4.299215 4.914518 4.662357 13 H 1.085445 5.935971 2.492539 4.303344 5.302147 14 H 4.007880 5.135638 5.873212 5.607497 4.056803 15 H 4.567546 3.775039 5.933768 4.961301 2.750064 16 H 4.921278 1.799095 5.513220 3.749743 1.079302 17 S 3.068237 4.029602 3.413844 2.784362 3.649374 18 O 3.703581 4.889591 3.363662 3.108085 4.745954 19 O 2.530313 4.670144 3.790306 3.723208 3.972927 11 12 13 14 15 11 C 0.000000 12 H 2.692882 0.000000 13 H 4.503155 2.516525 0.000000 14 H 1.080832 2.512438 4.671704 0.000000 15 H 1.081175 3.771575 5.479417 1.803253 0.000000 16 H 2.746898 4.955396 5.986340 3.775235 2.149321 17 S 4.222980 3.641421 3.842602 4.861718 4.820261 18 O 5.598525 4.684641 4.230432 6.218143 6.210568 19 O 3.417192 2.318738 3.216610 3.790850 4.231472 16 17 18 19 16 H 0.000000 17 S 4.410015 0.000000 18 O 5.621688 1.429693 0.000000 19 O 4.514719 1.471495 2.614477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588929 0.9423397 0.8590294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7674594159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062586844E-02 A.U. after 20 cycles NFock= 19 Conv=0.98D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.97D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.17073 -1.10936 -1.07007 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90240 -0.85087 -0.77493 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60351 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54386 -0.52824 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47358 -0.45719 -0.44428 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35052 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01501 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07909 0.09707 0.13077 0.13464 0.14823 Alpha virt. eigenvalues -- 0.16323 0.16932 0.18461 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29139 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996849 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349696 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900560 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008098 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877102 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353753 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838670 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853434 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828580 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400789 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327581 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854858 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827414 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841808 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839666 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838099 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810116 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628735 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624193 Mulliken charges: 1 1 C 0.003151 2 C -0.349696 3 C 0.099440 4 C -0.008098 5 C 0.122898 6 C -0.353753 7 H 0.161330 8 H 0.146566 9 H 0.171420 10 C -0.400789 11 C -0.327581 12 H 0.145142 13 H 0.172586 14 H 0.158192 15 H 0.160334 16 H 0.161901 17 S 1.189884 18 O -0.628735 19 O -0.624193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149717 2 C -0.178276 3 C 0.099440 4 C -0.008098 5 C 0.268040 6 C -0.181168 10 C -0.077558 11 C -0.009055 17 S 1.189884 18 O -0.628735 19 O -0.624193 APT charges: 1 1 C 0.003151 2 C -0.349696 3 C 0.099440 4 C -0.008098 5 C 0.122898 6 C -0.353753 7 H 0.161330 8 H 0.146566 9 H 0.171420 10 C -0.400789 11 C -0.327581 12 H 0.145142 13 H 0.172586 14 H 0.158192 15 H 0.160334 16 H 0.161901 17 S 1.189884 18 O -0.628735 19 O -0.624193 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149717 2 C -0.178276 3 C 0.099440 4 C -0.008098 5 C 0.268040 6 C -0.181168 10 C -0.077558 11 C -0.009055 17 S 1.189884 18 O -0.628735 19 O -0.624193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4738 Y= 0.3394 Z= 0.0827 Tot= 2.4983 N-N= 3.477674594159D+02 E-N=-6.237623553504D+02 KE=-3.449018565994D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.253 15.573 98.090 20.921 3.372 65.968 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009611 0.000001597 0.000002950 2 6 -0.000006008 -0.000007341 -0.000002311 3 6 0.000008744 -0.000002268 0.000001639 4 6 -0.000016886 0.000001838 0.000008911 5 6 0.000014800 0.000017597 -0.000020766 6 6 0.000010831 -0.000001670 0.000014765 7 1 -0.000000278 -0.000000282 -0.000000235 8 1 0.000000049 0.000000413 0.000000570 9 1 -0.000001942 0.000001987 0.000002909 10 6 -0.000003291 0.000001305 0.000004232 11 6 0.000001275 -0.000001257 -0.000003831 12 1 -0.000003736 -0.000005629 0.000002155 13 1 -0.000001546 -0.000000231 0.000000047 14 1 -0.000000281 -0.000000087 0.000000291 15 1 -0.000000104 0.000000256 -0.000000622 16 1 0.000000195 0.000000195 0.000000487 17 16 0.000022405 0.000012880 -0.000010657 18 8 0.000001539 -0.000000893 0.000000865 19 8 -0.000016155 -0.000018412 -0.000001400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022405 RMS 0.000007786 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 0.3033 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 0.519834 -0.378673 1.746701 2 6 0 0.163824 0.823206 1.132885 3 6 0 -1.102882 0.917434 0.377167 4 6 0 -1.611340 -0.371991 -0.163846 5 6 0 -0.713434 -1.542259 0.050485 6 6 0 0.072787 -1.593886 1.205050 7 1 0 -1.365401 3.024696 0.594868 8 1 0 1.244133 -0.383864 2.563941 9 1 0 0.577123 1.761812 1.507200 10 6 0 -1.728210 2.089966 0.195604 11 6 0 -2.783342 -0.511706 -0.797083 12 1 0 -0.922159 -2.445272 -0.527011 13 1 0 0.450016 -2.539219 1.581406 14 1 0 -3.138080 -1.452022 -1.194826 15 1 0 -3.473900 0.304413 -0.960249 16 1 0 -2.651204 2.197547 -0.353145 17 16 0 1.341318 0.377139 -0.765004 18 8 0 2.706084 0.486762 -0.347902 19 8 0 0.586245 -0.844050 -1.136451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395717 0.000000 3 C 2.487715 1.478016 0.000000 4 C 2.862191 2.502242 1.487898 0.000000 5 C 2.398339 2.745286 2.511669 1.490537 0.000000 6 C 1.403559 2.419882 2.893841 2.490620 1.397794 7 H 4.057556 2.733963 2.134681 3.489071 4.645266 8 H 1.092024 2.161482 3.461767 3.949011 3.389898 9 H 2.154605 1.091746 2.193710 3.483515 3.834637 10 C 3.681547 2.462310 1.341205 2.490802 3.774107 11 C 4.171272 3.767301 2.499050 1.339439 2.462707 12 H 3.394104 3.823293 3.486832 2.214804 1.092017 13 H 2.167983 3.404258 3.976196 3.462942 2.165933 14 H 4.815080 4.636536 3.496787 2.135491 2.727242 15 H 4.872792 4.228876 2.790377 2.135629 3.471592 16 H 4.593664 3.467201 2.137603 2.778431 4.231314 17 S 2.748591 2.277598 2.751470 3.104960 2.927647 18 O 3.148973 2.961252 3.901208 4.405846 3.996091 19 O 2.921224 2.847468 2.871762 2.449118 1.893536 6 7 8 9 10 6 C 0.000000 7 H 4.875654 0.000000 8 H 2.163975 4.722838 0.000000 9 H 3.406810 2.490105 2.483048 0.000000 10 C 4.222953 1.079241 4.534719 2.672550 0.000000 11 C 3.652002 4.056381 5.247226 4.665975 2.977823 12 H 2.171362 5.601396 4.300722 4.907690 4.662647 13 H 1.085173 5.935162 2.498310 4.303548 5.300421 14 H 4.011134 5.136769 5.871378 5.606461 4.057919 15 H 4.568484 3.776784 5.929036 4.962167 2.751660 16 H 4.921693 1.798942 5.508786 3.751379 1.079175 17 S 3.061899 4.023075 3.416203 2.768434 3.643974 18 O 3.697974 4.889470 3.372554 3.098327 4.746433 19 O 2.511677 4.666217 3.786488 3.712074 3.967307 11 12 13 14 15 11 C 0.000000 12 H 2.697336 0.000000 13 H 4.496957 2.517362 0.000000 14 H 1.080848 2.518498 4.665179 0.000000 15 H 1.081454 3.776221 5.472053 1.803569 0.000000 16 H 2.748562 4.957379 5.983060 3.776881 2.151596 17 S 4.219466 3.625738 3.847753 4.857529 4.819724 18 O 5.597544 4.668303 4.238943 6.215337 6.212924 19 O 3.402902 2.282677 3.206073 3.774074 4.223126 16 17 18 19 16 H 0.000000 17 S 4.407238 0.000000 18 O 5.623819 1.431285 0.000000 19 O 4.510649 1.483041 2.624231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5651301 0.9464517 0.8609429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1045743181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.098273 0.005080 0.033909 Rot= 1.000000 -0.000015 0.000027 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.603901045412E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-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 0.000065242 -0.001358876 0.000059466 2 6 0.001954311 0.000160490 -0.003537463 3 6 0.000054180 0.000186945 -0.000073164 4 6 -0.000062312 0.000199392 -0.000277841 5 6 0.003645061 0.002029540 -0.004361871 6 6 0.001005618 0.000631095 0.000846636 7 1 0.000006430 0.000008975 -0.000003222 8 1 -0.000229426 0.000059466 0.000107489 9 1 0.000055539 -0.000041901 -0.000071531 10 6 -0.000093959 0.000056652 0.000182138 11 6 -0.000003045 -0.000191770 0.000226441 12 1 0.000135375 0.000017760 -0.000132523 13 1 -0.000274110 0.000022078 0.000087604 14 1 0.000027156 -0.000006705 -0.000015586 15 1 -0.000044267 -0.000052339 0.000097247 16 1 -0.000033843 0.000001708 0.000059515 17 16 -0.001893627 0.001763679 0.003114397 18 8 -0.000206206 -0.000492443 0.000274558 19 8 -0.004108117 -0.002993747 0.003417709 ------------------------------------------------------------------- Cartesian Forces: Max 0.004361871 RMS 0.001399007 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 = 0.000005742 at pt 43 Maximum DWI gradient std dev = 0.037667669 at pt 39 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.30318 # 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 0.519897 -0.383985 1.746614 2 6 0 0.173709 0.822813 1.116071 3 6 0 -1.102798 0.918221 0.376948 4 6 0 -1.611411 -0.370708 -0.165058 5 6 0 -0.694906 -1.532575 0.030352 6 6 0 0.076812 -1.590877 1.207861 7 1 0 -1.364929 3.025157 0.594359 8 1 0 1.233261 -0.380597 2.573226 9 1 0 0.580847 1.759342 1.502344 10 6 0 -1.728765 2.090322 0.196368 11 6 0 -2.783658 -0.512636 -0.796167 12 1 0 -0.911370 -2.441707 -0.536065 13 1 0 0.435579 -2.541315 1.588172 14 1 0 -3.136657 -1.452590 -1.196338 15 1 0 -3.477154 0.302237 -0.954665 16 1 0 -2.653176 2.197716 -0.349785 17 16 0 1.337468 0.379950 -0.759530 18 8 0 2.705593 0.485012 -0.346787 19 8 0 0.571582 -0.854291 -1.123590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404917 0.000000 3 C 2.490957 1.478133 0.000000 4 C 2.863064 2.500487 1.487883 0.000000 5 C 2.395946 2.735165 2.508566 1.492682 0.000000 6 C 1.393975 2.417377 2.894386 2.494757 1.409069 7 H 4.062328 2.736770 2.134282 3.488462 4.641116 8 H 1.091874 2.166598 3.459442 3.948475 3.392800 9 H 2.158063 1.091812 2.192867 3.481858 3.825052 10 C 3.685368 2.464110 1.340994 2.490195 3.771181 11 C 4.170822 3.766444 2.499768 1.338882 2.467041 12 H 3.390186 3.816286 3.487026 2.217372 1.092797 13 H 2.164783 3.407171 3.975180 3.460566 2.173098 14 H 4.813862 4.634999 3.497507 2.135505 2.733737 15 H 4.872804 4.229391 2.791092 2.134791 3.475298 16 H 4.596571 3.468483 2.137503 2.777806 4.230177 17 S 2.744591 2.251298 2.745218 3.100447 2.900381 18 O 3.148770 2.943552 3.900680 4.404747 3.971937 19 O 2.908939 2.826139 2.863034 2.432713 1.842727 6 7 8 9 10 6 C 0.000000 7 H 4.874707 0.000000 8 H 2.160179 4.718651 0.000000 9 H 3.400696 2.492543 2.480276 0.000000 10 C 4.223085 1.079208 4.530837 2.673841 0.000000 11 C 3.655273 4.057380 5.244605 4.665290 2.978811 12 H 2.177542 5.600908 4.302942 4.902105 4.663033 13 H 1.084750 5.934232 2.505061 4.303965 5.298449 14 H 4.015679 5.137688 5.869836 5.605286 4.058820 15 H 4.570675 3.778262 5.924550 4.962602 2.752997 16 H 4.922655 1.798790 5.504188 3.752528 1.079052 17 S 3.056802 4.016602 3.420022 2.755227 3.638805 18 O 3.692795 4.889503 3.382826 3.091560 4.747164 19 O 2.494597 4.663855 3.785320 3.704955 3.962907 11 12 13 14 15 11 C 0.000000 12 H 2.700820 0.000000 13 H 4.490445 2.517255 0.000000 14 H 1.080860 2.523136 4.658293 0.000000 15 H 1.081701 3.779908 5.464549 1.803819 0.000000 16 H 2.749962 4.959116 5.979507 3.778246 2.153523 17 S 4.216839 3.615101 3.854724 4.854565 4.819202 18 O 5.597242 4.656601 4.249198 6.213527 6.215246 19 O 3.388447 2.250382 3.196591 3.756900 4.214067 16 17 18 19 16 H 0.000000 17 S 4.404249 0.000000 18 O 5.625813 1.432885 0.000000 19 O 4.506949 1.497488 2.636505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704221 0.9500141 0.8625280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3886695028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000150 0.000001 0.000107 Rot= 1.000000 0.000000 0.000039 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467822961446E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.40D-07 Max=9.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178709 -0.002530685 0.000170273 2 6 0.004558486 0.000007563 -0.007852869 3 6 -0.000002047 0.000370423 -0.000111286 4 6 -0.000101904 0.000512662 -0.000547806 5 6 0.008487213 0.004542430 -0.009524336 6 6 0.001949294 0.001225968 0.001454354 7 1 0.000020105 0.000023478 -0.000019636 8 1 -0.000489379 0.000137539 0.000313287 9 1 0.000142913 -0.000107580 -0.000187983 10 6 -0.000217990 0.000143156 0.000365675 11 6 -0.000103481 -0.000405452 0.000454127 12 1 0.000369850 0.000125451 -0.000307069 13 1 -0.000608011 -0.000017940 0.000234179 14 1 0.000059870 -0.000015304 -0.000051308 15 1 -0.000115505 -0.000097534 0.000212272 16 1 -0.000081196 0.000003657 0.000125451 17 16 -0.004493051 0.003892489 0.006872091 18 8 -0.000336298 -0.001073285 0.000698932 19 8 -0.009217578 -0.006737036 0.007701651 ------------------------------------------------------------------- Cartesian Forces: Max 0.009524336 RMS 0.003123748 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 = 0.000004643 at pt 69 Maximum DWI gradient std dev = 0.012311412 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.60633 # 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 0.520133 -0.389317 1.746859 2 6 0 0.183516 0.822567 1.099325 3 6 0 -1.102863 0.918938 0.376815 4 6 0 -1.611664 -0.369542 -0.166072 5 6 0 -0.676543 -1.522814 0.010138 6 6 0 0.080869 -1.588047 1.210834 7 1 0 -1.364398 3.025648 0.593745 8 1 0 1.221841 -0.377062 2.582910 9 1 0 0.584342 1.756886 1.497790 10 6 0 -1.729260 2.090656 0.197097 11 6 0 -2.783980 -0.513487 -0.795269 12 1 0 -0.902085 -2.438534 -0.543818 13 1 0 0.420446 -2.543464 1.594982 14 1 0 -3.135280 -1.453089 -1.197773 15 1 0 -3.480237 0.300135 -0.949493 16 1 0 -2.655055 2.197850 -0.346626 17 16 0 1.333829 0.383124 -0.754081 18 8 0 2.705220 0.483331 -0.345584 19 8 0 0.556785 -0.865249 -1.111393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414664 0.000000 3 C 2.494528 1.478540 0.000000 4 C 2.864307 2.499005 1.487880 0.000000 5 C 2.394379 2.725223 2.505664 1.495171 0.000000 6 C 1.384641 2.415374 2.895131 2.499059 1.421127 7 H 4.067323 2.739565 2.133937 3.487948 4.637052 8 H 1.091569 2.172154 3.456981 3.947873 3.396434 9 H 2.161560 1.091964 2.192123 3.480312 3.815674 10 C 3.689417 2.465923 1.340744 2.489638 3.768332 11 C 4.170731 3.765708 2.500355 1.338258 2.471580 12 H 3.386620 3.809623 3.487190 2.219667 1.093746 13 H 2.161794 3.410569 3.973994 3.457848 2.181019 14 H 4.812953 4.633538 3.498079 2.135388 2.740309 15 H 4.873256 4.230092 2.791758 2.133959 3.479185 16 H 4.599776 3.469822 2.137354 2.777188 4.229082 17 S 2.741070 2.225184 2.739251 3.096481 2.873713 18 O 3.148719 2.926061 3.900399 4.403988 3.948098 19 O 2.897837 2.806301 2.855261 2.416925 1.792016 6 7 8 9 10 6 C 0.000000 7 H 4.873991 0.000000 8 H 2.156593 4.714217 0.000000 9 H 3.394761 2.494923 2.477422 0.000000 10 C 4.223397 1.079196 4.526668 2.675062 0.000000 11 C 3.658756 4.058331 5.241879 4.664579 2.979729 12 H 2.183651 5.600453 4.305479 4.896853 4.663339 13 H 1.084298 5.933225 2.512277 4.304569 5.296261 14 H 4.020350 5.138545 5.868210 5.604068 4.059640 15 H 4.573152 3.779786 5.919966 4.963075 2.754370 16 H 4.923818 1.798706 5.499334 3.753666 1.078991 17 S 3.052264 4.009987 3.424315 2.742239 3.633582 18 O 3.687853 4.889530 3.393636 3.085141 4.747905 19 O 2.478240 4.662351 3.785300 3.699214 3.959232 11 12 13 14 15 11 C 0.000000 12 H 2.703805 0.000000 13 H 4.483575 2.516855 0.000000 14 H 1.080867 2.527037 4.650976 0.000000 15 H 1.081914 3.783087 5.456714 1.804004 0.000000 16 H 2.751227 4.960630 5.975668 3.779474 2.155388 17 S 4.214494 3.606283 3.862290 4.851956 4.818745 18 O 5.597069 4.646423 4.259985 6.211874 6.217567 19 O 3.374075 2.219385 3.187390 3.739566 4.204982 16 17 18 19 16 H 0.000000 17 S 4.401187 0.000000 18 O 5.627800 1.434442 0.000000 19 O 4.503705 1.513243 2.649699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5752464 0.9533674 0.8639533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6516674544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000043 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.222460486941E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.72D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-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 0.000345281 -0.003658463 0.000417091 2 6 0.007316426 -0.000193785 -0.012379042 3 6 -0.000111683 0.000521445 -0.000126046 4 6 -0.000249698 0.000801564 -0.000716343 5 6 0.013606459 0.007258205 -0.014915733 6 6 0.002890136 0.001753478 0.002078335 7 1 0.000037304 0.000039081 -0.000041735 8 1 -0.000787322 0.000236395 0.000562136 9 1 0.000225384 -0.000165550 -0.000292449 10 6 -0.000327472 0.000228725 0.000566593 11 6 -0.000229850 -0.000605442 0.000687096 12 1 0.000533851 0.000201344 -0.000427810 13 1 -0.000998771 -0.000071314 0.000394534 14 1 0.000091891 -0.000022649 -0.000085175 15 1 -0.000183086 -0.000146572 0.000318594 16 1 -0.000126920 0.000004082 0.000194541 17 16 -0.007029686 0.006671129 0.010822983 18 8 -0.000374928 -0.001675728 0.001221942 19 8 -0.014627317 -0.011175945 0.011720489 ------------------------------------------------------------------- Cartesian Forces: Max 0.014915733 RMS 0.004945674 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 = 0.000002574 at pt 17 Maximum DWI gradient std dev = 0.006568330 at pt 12 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.90952 # 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 0.520517 -0.394333 1.747395 2 6 0 0.193422 0.822273 1.082588 3 6 0 -1.103031 0.919594 0.376669 4 6 0 -1.612030 -0.368456 -0.166951 5 6 0 -0.658172 -1.512983 -0.009975 6 6 0 0.084764 -1.585508 1.213679 7 1 0 -1.363760 3.026210 0.592982 8 1 0 1.209674 -0.373183 2.593074 9 1 0 0.587960 1.754424 1.493088 10 6 0 -1.729698 2.090977 0.197864 11 6 0 -2.784321 -0.514303 -0.794347 12 1 0 -0.893961 -2.435534 -0.550504 13 1 0 0.404433 -2.545640 1.601820 14 1 0 -3.133851 -1.453550 -1.199193 15 1 0 -3.483298 0.297961 -0.944482 16 1 0 -2.656985 2.197907 -0.343396 17 16 0 1.330266 0.386627 -0.748599 18 8 0 2.704908 0.481626 -0.344290 19 8 0 0.542001 -0.876794 -1.099766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424462 0.000000 3 C 2.498239 1.479386 0.000000 4 C 2.865858 2.497767 1.487843 0.000000 5 C 2.393540 2.715203 2.502963 1.498141 0.000000 6 C 1.376092 2.413794 2.896028 2.503290 1.433368 7 H 4.072258 2.742602 2.133683 3.487534 4.633107 8 H 1.091127 2.177947 3.454320 3.947122 3.400568 9 H 2.164804 1.092280 2.191525 3.478837 3.806309 10 C 3.693410 2.467942 1.340455 2.489126 3.765619 11 C 4.170947 3.765139 2.500815 1.337597 2.476511 12 H 3.383428 3.802985 3.487154 2.221608 1.094928 13 H 2.159349 3.414230 3.972567 3.454678 2.189382 14 H 4.812351 4.632131 3.498483 2.135156 2.747136 15 H 4.874013 4.231097 2.792407 2.133146 3.483411 16 H 4.603003 3.471400 2.137137 2.776560 4.228135 17 S 2.737806 2.198966 2.733353 3.092826 2.847450 18 O 3.148653 2.908537 3.900256 4.403412 3.924352 19 O 2.887829 2.787652 2.848333 2.401749 1.741493 6 7 8 9 10 6 C 0.000000 7 H 4.873543 0.000000 8 H 2.153575 4.709438 0.000000 9 H 3.389162 2.497367 2.474512 0.000000 10 C 4.223824 1.079208 4.522060 2.676269 0.000000 11 C 3.662144 4.059299 5.238944 4.663879 2.980637 12 H 2.189243 5.599903 4.308207 4.891636 4.663454 13 H 1.083834 5.932096 2.520033 4.305351 5.293753 14 H 4.024779 5.139393 5.866404 5.602798 4.060429 15 H 4.575607 3.781478 5.915127 4.963685 2.755897 16 H 4.925028 1.798700 5.494035 3.754867 1.079008 17 S 3.048135 4.003126 3.429087 2.728928 3.628220 18 O 3.683132 4.889524 3.405074 3.078545 4.748649 19 O 2.462391 4.661626 3.786354 3.694362 3.956276 11 12 13 14 15 11 C 0.000000 12 H 2.706298 0.000000 13 H 4.476170 2.516038 0.000000 14 H 1.080859 2.530256 4.643036 0.000000 15 H 1.082073 3.785746 5.448318 1.804102 0.000000 16 H 2.752391 4.961846 5.971380 3.780599 2.157288 17 S 4.212315 3.598753 3.870378 4.849498 4.818364 18 O 5.596969 4.637262 4.271283 6.210223 6.219956 19 O 3.359926 2.189371 3.178449 3.722153 4.196093 16 17 18 19 16 H 0.000000 17 S 4.398079 0.000000 18 O 5.629877 1.436012 0.000000 19 O 4.501044 1.530004 2.663496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5797322 0.9565810 0.8652587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9015073154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127541245166E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000554878 -0.004368871 0.000752727 2 6 0.009858847 -0.000437758 -0.016381831 3 6 -0.000211126 0.000624228 -0.000210918 4 6 -0.000374274 0.001017566 -0.000834185 5 6 0.018021652 0.009607282 -0.019437354 6 6 0.003558508 0.002036299 0.002455306 7 1 0.000059292 0.000055900 -0.000069499 8 1 -0.001088813 0.000343161 0.000804074 9 1 0.000321317 -0.000215443 -0.000416426 10 6 -0.000390281 0.000305995 0.000803509 11 6 -0.000349528 -0.000792434 0.000940310 12 1 0.000629367 0.000262658 -0.000493897 13 1 -0.001388871 -0.000114001 0.000529491 14 1 0.000126949 -0.000030651 -0.000115454 15 1 -0.000249206 -0.000199104 0.000418141 16 1 -0.000173919 -0.000001014 0.000274652 17 16 -0.009314671 0.009617345 0.014481397 18 8 -0.000433102 -0.002298639 0.001740186 19 8 -0.019157020 -0.015412518 0.014759772 ------------------------------------------------------------------- Cartesian Forces: Max 0.019437354 RMS 0.006534392 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 = 0.000006740 at pt 27 Maximum DWI gradient std dev = 0.005462439 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.21272 # 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 0.521022 -0.398824 1.748148 2 6 0 0.203616 0.821803 1.065713 3 6 0 -1.103231 0.920202 0.376412 4 6 0 -1.612409 -0.367425 -0.167770 5 6 0 -0.639776 -1.503147 -0.029804 6 6 0 0.088364 -1.583301 1.216188 7 1 0 -1.362966 3.026867 0.592038 8 1 0 1.196562 -0.368869 2.603764 9 1 0 0.592088 1.751942 1.487730 10 6 0 -1.730078 2.091296 0.198732 11 6 0 -2.784686 -0.515134 -0.793344 12 1 0 -0.886726 -2.432545 -0.556359 13 1 0 0.387354 -2.547786 1.608638 14 1 0 -3.132275 -1.454016 -1.200642 15 1 0 -3.486488 0.295580 -0.939343 16 1 0 -2.659100 2.197852 -0.339808 17 16 0 1.326640 0.390471 -0.742976 18 8 0 2.704578 0.479799 -0.342905 19 8 0 0.527414 -0.888835 -1.088696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434013 0.000000 3 C 2.501937 1.480765 0.000000 4 C 2.867622 2.496735 1.487743 0.000000 5 C 2.393345 2.704970 2.500485 1.501637 0.000000 6 C 1.368635 2.412561 2.897007 2.507254 1.445376 7 H 4.076931 2.746062 2.133540 3.487226 4.629333 8 H 1.090564 2.183860 3.451355 3.946102 3.405056 9 H 2.167639 1.092780 2.191101 3.477384 3.796841 10 C 3.697139 2.470312 1.340137 2.488670 3.763112 11 C 4.171380 3.764763 2.501162 1.336934 2.481894 12 H 3.380611 3.796148 3.486810 2.223137 1.096368 13 H 2.157630 3.417990 3.970789 3.450892 2.197899 14 H 4.812003 4.630754 3.498719 2.134830 2.754238 15 H 4.874930 4.232497 2.793077 2.132387 3.488044 16 H 4.606025 3.473348 2.136842 2.775933 4.227431 17 S 2.734539 2.172231 2.727254 3.089219 2.821559 18 O 3.148396 2.890672 3.900100 4.402821 3.900616 19 O 2.878860 2.769947 2.842210 2.387219 1.691438 6 7 8 9 10 6 C 0.000000 7 H 4.873354 0.000000 8 H 2.151352 4.704174 0.000000 9 H 3.383979 2.499987 2.471591 0.000000 10 C 4.224288 1.079238 4.516837 2.677523 0.000000 11 C 3.665189 4.060338 5.235654 4.663210 2.981592 12 H 2.194069 5.599178 4.311059 4.886217 4.663318 13 H 1.083348 5.930755 2.528393 4.306296 5.290788 14 H 4.028685 5.140279 5.864289 5.601463 4.061236 15 H 4.577781 3.783438 5.909828 4.964520 2.757678 16 H 4.926135 1.798768 5.488061 3.756189 1.079103 17 S 3.044245 3.995851 3.434267 2.714631 3.622588 18 O 3.678550 4.889437 3.417193 3.071187 4.749365 19 O 2.446945 4.661666 3.788455 3.689967 3.954102 11 12 13 14 15 11 C 0.000000 12 H 2.708297 0.000000 13 H 4.468000 2.514712 0.000000 14 H 1.080837 2.532807 4.634240 0.000000 15 H 1.082174 3.787889 5.439080 1.804114 0.000000 16 H 2.753500 4.962739 5.966440 3.781675 2.159317 17 S 4.210184 3.592107 3.878878 4.847011 4.818067 18 O 5.596856 4.628690 4.283026 6.208398 6.222458 19 O 3.346175 2.160142 3.169755 3.704765 4.187667 16 17 18 19 16 H 0.000000 17 S 4.394917 0.000000 18 O 5.632119 1.437620 0.000000 19 O 4.499149 1.547549 2.677575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5839990 0.9597308 0.8664800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1449962131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558634526965E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.95D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.93D-08 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000741631 -0.004450192 0.001048222 2 6 0.011902237 -0.000775260 -0.019337324 3 6 -0.000225093 0.000673125 -0.000410578 4 6 -0.000388935 0.001144432 -0.000929871 5 6 0.020910727 0.011105601 -0.022150246 6 6 0.003772768 0.002042933 0.002420741 7 1 0.000085980 0.000072306 -0.000100678 8 1 -0.001358140 0.000444915 0.000997357 9 1 0.000437334 -0.000250662 -0.000568582 10 6 -0.000392733 0.000365595 0.001081591 11 6 -0.000443031 -0.000971017 0.001212835 12 1 0.000657478 0.000306483 -0.000508764 13 1 -0.001723348 -0.000132954 0.000615679 14 1 0.000164512 -0.000040195 -0.000140195 15 1 -0.000311506 -0.000253917 0.000511957 16 1 -0.000222286 -0.000012680 0.000369957 17 16 -0.011251073 0.012258970 0.017449772 18 8 -0.000582313 -0.002937752 0.002175580 19 8 -0.021774209 -0.018589730 0.016262548 ------------------------------------------------------------------- Cartesian Forces: Max 0.022150246 RMS 0.007617946 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 = 0.000009402 at pt 28 Maximum DWI gradient std dev = 0.004708833 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.51592 # 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 0.521611 -0.402685 1.749030 2 6 0 0.214316 0.821054 1.048445 3 6 0 -1.103372 0.920777 0.375954 4 6 0 -1.612711 -0.366427 -0.168591 5 6 0 -0.621474 -1.493421 -0.049143 6 6 0 0.091590 -1.581400 1.218253 7 1 0 -1.361949 3.027637 0.590872 8 1 0 1.182226 -0.363998 2.615043 9 1 0 0.597098 1.749418 1.481216 10 6 0 -1.730393 2.091620 0.199774 11 6 0 -2.785075 -0.516034 -0.792194 12 1 0 -0.880226 -2.429507 -0.561546 13 1 0 0.368957 -2.549823 1.615439 14 1 0 -3.130461 -1.454535 -1.202159 15 1 0 -3.489962 0.292853 -0.933775 16 1 0 -2.661534 2.197653 -0.335530 17 16 0 1.322804 0.394711 -0.737075 18 8 0 2.704143 0.477732 -0.341410 19 8 0 0.513288 -0.901297 -1.078270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443187 0.000000 3 C 2.505486 1.482731 0.000000 4 C 2.869480 2.495860 1.487565 0.000000 5 C 2.393695 2.694446 2.498257 1.505635 0.000000 6 C 1.362355 2.411573 2.897981 2.510804 1.456878 7 H 4.081206 2.750090 2.133521 3.487024 4.625786 8 H 1.089903 2.189847 3.447917 3.944655 3.409812 9 H 2.170017 1.093468 2.190855 3.475905 3.787205 10 C 3.700443 2.473151 1.339801 2.488280 3.760875 11 C 4.171911 3.764585 2.501424 1.336301 2.487685 12 H 3.378153 3.788963 3.486130 2.224241 1.098074 13 H 2.156699 3.421726 3.968519 3.446301 2.206303 14 H 4.811812 4.629369 3.498805 2.134434 2.761517 15 H 4.875852 4.234367 2.793831 2.131719 3.493075 16 H 4.608640 3.475762 2.136467 2.775320 4.227043 17 S 2.731020 2.144433 2.720644 3.085409 2.796160 18 O 3.147781 2.872073 3.899753 4.402011 3.876931 19 O 2.870942 2.752960 2.836953 2.373493 1.642376 6 7 8 9 10 6 C 0.000000 7 H 4.873357 0.000000 8 H 2.150018 4.698222 0.000000 9 H 3.379207 2.502882 2.468698 0.000000 10 C 4.224689 1.079276 4.510758 2.678882 0.000000 11 C 3.667710 4.061498 5.231812 4.662592 2.982653 12 H 2.198044 5.598263 4.314019 4.880448 4.662937 13 H 1.082835 5.929067 2.537409 4.307382 5.287189 14 H 4.031885 5.141251 5.861704 5.600046 4.062121 15 H 4.579471 3.785767 5.903804 4.965664 2.759815 16 H 4.926984 1.798893 5.481098 3.757680 1.079267 17 S 3.040429 3.987937 3.439782 2.698647 3.616518 18 O 3.673964 4.889199 3.430067 3.062481 4.750014 19 O 2.431951 4.662517 3.791666 3.685686 3.952853 11 12 13 14 15 11 C 0.000000 12 H 2.709801 0.000000 13 H 4.458801 2.512807 0.000000 14 H 1.080808 2.534662 4.624331 0.000000 15 H 1.082224 3.789527 5.428679 1.804061 0.000000 16 H 2.754615 4.963340 5.960594 3.782779 2.161586 17 S 4.207987 3.586133 3.887728 4.844335 4.817860 18 O 5.596632 4.620411 4.295165 6.206219 6.225111 19 O 3.333085 2.131738 3.161414 3.687591 4.180057 16 17 18 19 16 H 0.000000 17 S 4.391672 0.000000 18 O 5.634594 1.439286 0.000000 19 O 4.498293 1.565683 2.691567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881526 0.9628891 0.8676476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3873344728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103417353955E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-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 0.000836741 -0.003946293 0.001185816 2 6 0.013267519 -0.001194269 -0.021020626 3 6 -0.000093293 0.000674292 -0.000722626 4 6 -0.000262776 0.001183092 -0.001010889 5 6 0.021690932 0.011427064 -0.022549216 6 6 0.003513274 0.001859160 0.002018751 7 1 0.000116520 0.000085736 -0.000130885 8 1 -0.001568321 0.000531367 0.001111980 9 1 0.000566500 -0.000267452 -0.000739421 10 6 -0.000333287 0.000396934 0.001395404 11 6 -0.000499802 -0.001145330 0.001495507 12 1 0.000620084 0.000323510 -0.000476012 13 1 -0.001960975 -0.000120575 0.000646634 14 1 0.000200900 -0.000051896 -0.000156160 15 1 -0.000365086 -0.000307494 0.000597475 16 1 -0.000269767 -0.000029436 0.000480326 17 16 -0.012751898 0.014320980 0.019483757 18 8 -0.000855309 -0.003584385 0.002489246 19 8 -0.021851957 -0.020155003 0.015900940 ------------------------------------------------------------------- Cartesian Forces: Max 0.022549216 RMS 0.008046442 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 = 0.000010604 at pt 19 Maximum DWI gradient std dev = 0.004271270 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.81910 # 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 0.522226 -0.405878 1.749935 2 6 0 0.225800 0.819935 1.030398 3 6 0 -1.103332 0.921336 0.375189 4 6 0 -1.612851 -0.365441 -0.169471 5 6 0 -0.603566 -1.484010 -0.067711 6 6 0 0.094379 -1.579727 1.219840 7 1 0 -1.360605 3.028532 0.589443 8 1 0 1.166261 -0.358389 2.626999 9 1 0 0.603402 1.746825 1.472997 10 6 0 -1.730628 2.091949 0.201091 11 6 0 -2.785492 -0.517074 -0.790810 12 1 0 -0.874451 -2.426471 -0.566127 13 1 0 0.348889 -2.551643 1.622310 14 1 0 -3.128314 -1.455176 -1.203760 15 1 0 -3.493881 0.289617 -0.927447 16 1 0 -2.664446 2.197270 -0.330119 17 16 0 1.318590 0.399476 -0.730727 18 8 0 2.703499 0.475265 -0.339764 19 8 0 0.500033 -0.914117 -1.068727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451972 0.000000 3 C 2.508757 1.485318 0.000000 4 C 2.871291 2.495083 1.487300 0.000000 5 C 2.394497 2.683627 2.496320 1.510035 0.000000 6 C 1.357194 2.410713 2.898838 2.513824 1.467677 7 H 4.084969 2.754818 2.133628 3.486923 4.622553 8 H 1.089163 2.195916 3.443747 3.942557 3.414787 9 H 2.171962 1.094350 2.190789 3.474356 3.777413 10 C 3.703162 2.476566 1.339457 2.487962 3.758990 11 C 4.172379 3.764607 2.501647 1.335717 2.493719 12 H 3.376040 3.781348 3.485150 2.224952 1.100013 13 H 2.156534 3.425354 3.965581 3.440694 2.214313 14 H 4.811630 4.627923 3.498777 2.133987 2.768716 15 H 4.876598 4.236793 2.794755 2.131174 3.498402 16 H 4.610628 3.478732 2.136012 2.774734 4.227044 17 S 2.726990 2.114837 2.713134 3.081145 2.771606 18 O 3.146618 2.852215 3.898986 4.400757 3.853499 19 O 2.864202 2.736506 2.832765 2.360929 1.595225 6 7 8 9 10 6 C 0.000000 7 H 4.873442 0.000000 8 H 2.149580 4.691260 0.000000 9 H 3.374781 2.506146 2.465858 0.000000 10 C 4.224892 1.079315 4.503459 2.680401 0.000000 11 C 3.669551 4.062847 5.227135 4.662045 2.983892 12 H 2.201201 5.597208 4.317119 4.874267 4.662379 13 H 1.082301 5.926849 2.547127 4.308584 5.282726 14 H 4.034241 5.142374 5.858415 5.598530 4.063155 15 H 4.580491 3.788598 5.896687 4.967224 2.762438 16 H 4.927393 1.799053 5.472683 3.759383 1.079488 17 S 3.036552 3.979054 3.445560 2.680157 3.609776 18 O 3.669177 4.888715 3.443800 3.051782 4.750544 19 O 2.417671 4.664331 3.796193 3.681258 3.952812 11 12 13 14 15 11 C 0.000000 12 H 2.710785 0.000000 13 H 4.448253 2.510276 0.000000 14 H 1.080782 2.535722 4.613009 0.000000 15 H 1.082237 3.790659 5.416724 1.803965 0.000000 16 H 2.755821 4.963744 5.953515 3.784016 2.164232 17 S 4.205611 3.580852 3.896948 4.841327 4.817743 18 O 5.596177 4.612270 4.307678 6.203477 6.227949 19 O 3.321077 2.104525 3.153730 3.670950 4.173762 16 17 18 19 16 H 0.000000 17 S 4.388295 0.000000 18 O 5.637395 1.441030 0.000000 19 O 4.498911 1.584238 2.705001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5922755 0.9661260 0.8687850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6313611534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151206161465E-01 A.U. after 15 cycles NFock= 14 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=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.57D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-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 0.000792659 -0.003036310 0.001094294 2 6 0.013844062 -0.001624449 -0.021390298 3 6 0.000216454 0.000639652 -0.001122085 4 6 -0.000014536 0.001142324 -0.001071000 5 6 0.020083684 0.010424064 -0.020555696 6 6 0.002854036 0.001599303 0.001427282 7 1 0.000149740 0.000093289 -0.000154772 8 1 -0.001698056 0.000594691 0.001128683 9 1 0.000692560 -0.000263858 -0.000905364 10 6 -0.000214885 0.000389096 0.001735651 11 6 -0.000516763 -0.001313113 0.001775666 12 1 0.000520179 0.000302272 -0.000399906 13 1 -0.002071855 -0.000074201 0.000629768 14 1 0.000230277 -0.000065984 -0.000158189 15 1 -0.000403075 -0.000354740 0.000667239 16 1 -0.000312238 -0.000048708 0.000601981 17 16 -0.013709643 0.015701423 0.020420100 18 8 -0.001246753 -0.004225648 0.002676813 19 8 -0.019195846 -0.019879102 0.013599833 ------------------------------------------------------------------- Cartesian Forces: Max 0.021390298 RMS 0.007793149 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= -0.0014125294 Current lowest Hessian eigenvalue = 0.0001626390 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010723 at pt 19 Maximum DWI gradient std dev = 0.004579023 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 = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 2.12222 # 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 0.522783 -0.408361 1.750718 2 6 0 0.238413 0.818351 1.011061 3 6 0 -1.102925 0.921900 0.373959 4 6 0 -1.612733 -0.364450 -0.170468 5 6 0 -0.586628 -1.475287 -0.085054 6 6 0 0.096627 -1.578173 1.220979 7 1 0 -1.358763 3.029563 0.587702 8 1 0 1.148120 -0.351762 2.639698 9 1 0 0.611515 1.744139 1.462412 10 6 0 -1.730744 2.092275 0.202845 11 6 0 -2.785945 -0.518349 -0.789056 12 1 0 -0.869574 -2.423623 -0.570035 13 1 0 0.326717 -2.553070 1.629463 14 1 0 -3.125731 -1.456038 -1.205409 15 1 0 -3.498437 0.285654 -0.919957 16 1 0 -2.668066 2.196644 -0.322904 17 16 0 1.313793 0.405006 -0.723721 18 8 0 2.702500 0.472150 -0.337884 19 8 0 0.488337 -0.927229 -1.060544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460404 0.000000 3 C 2.511570 1.488559 0.000000 4 C 2.872859 2.494348 1.486944 0.000000 5 C 2.395660 2.672627 2.494746 1.514644 0.000000 6 C 1.353031 2.409875 2.899437 2.516181 1.477548 7 H 4.088049 2.760374 2.133866 3.486925 4.619791 8 H 1.088363 2.202088 3.438458 3.939481 3.419932 9 H 2.173533 1.095447 2.190915 3.472711 3.767611 10 C 3.705061 2.480660 1.339110 2.487727 3.757577 11 C 4.172557 3.764827 2.501895 1.335200 2.499668 12 H 3.374290 3.773313 3.483978 2.225339 1.102092 13 H 2.157063 3.428804 3.961765 3.433844 2.221573 14 H 4.811234 4.626343 3.498677 2.133502 2.775357 15 H 4.876922 4.239887 2.795980 2.130785 3.503798 16 H 4.611667 3.482351 2.135476 2.774196 4.227533 17 S 2.722152 2.082491 2.704184 3.076152 2.748635 18 O 3.144634 2.830412 3.897468 4.398769 3.830770 19 O 2.858952 2.720489 2.830052 2.350203 1.551611 6 7 8 9 10 6 C 0.000000 7 H 4.873442 0.000000 8 H 2.149996 4.682790 0.000000 9 H 3.370631 2.509866 2.463077 0.000000 10 C 4.224698 1.079349 4.494378 2.682142 0.000000 11 C 3.670516 4.064479 5.221204 4.661618 2.985410 12 H 2.203647 5.596150 4.320426 4.867720 4.661790 13 H 1.081769 5.923842 2.557544 4.309875 5.277084 14 H 4.035575 5.143738 5.854065 5.596910 4.064443 15 H 4.580605 3.792133 5.887948 4.969362 2.765737 16 H 4.927103 1.799230 5.462111 3.761351 1.079757 17 S 3.032549 3.968714 3.451483 2.658129 3.602029 18 O 3.663940 4.887835 3.458457 3.038296 4.750878 19 O 2.404686 4.667408 3.802403 3.676504 3.954476 11 12 13 14 15 11 C 0.000000 12 H 2.711183 0.000000 13 H 4.435987 2.507122 0.000000 14 H 1.080771 2.535777 4.599932 0.000000 15 H 1.082221 3.791246 5.402749 1.803853 0.000000 16 H 2.757242 4.964123 5.944766 3.785547 2.167458 17 S 4.202940 3.576569 3.906662 4.837859 4.817708 18 O 5.595325 4.604248 4.320504 6.199902 6.230987 19 O 3.310862 2.079354 3.147320 3.655423 4.169558 16 17 18 19 16 H 0.000000 17 S 4.384726 0.000000 18 O 5.640663 1.442874 0.000000 19 O 4.501731 1.603021 2.717170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5964154 0.9695131 0.8699084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8765037275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000331 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195226577090E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-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 0.000589306 -0.001919871 0.000753687 2 6 0.013532688 -0.001956793 -0.020437873 3 6 0.000700785 0.000581220 -0.001577007 4 6 0.000308974 0.001027323 -0.001100861 5 6 0.016243302 0.008181667 -0.016517513 6 6 0.001889324 0.001346045 0.000860319 7 1 0.000183771 0.000091934 -0.000166014 8 1 -0.001725238 0.000627735 0.001034244 9 1 0.000790925 -0.000238422 -0.001030758 10 6 -0.000041313 0.000332462 0.002090523 11 6 -0.000498204 -0.001461782 0.002037680 12 1 0.000367792 0.000237206 -0.000288371 13 1 -0.002031942 0.000004554 0.000580678 14 1 0.000244762 -0.000082386 -0.000138728 15 1 -0.000416858 -0.000388881 0.000708590 16 1 -0.000343252 -0.000067467 0.000727506 17 16 -0.013975206 0.016367920 0.020076797 18 8 -0.001716154 -0.004841281 0.002753901 19 8 -0.014103461 -0.017841183 0.009633199 ------------------------------------------------------------------- Cartesian Forces: Max 0.020437873 RMS 0.006956680 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 = 0.000009799 at pt 29 Maximum DWI gradient std dev = 0.005452038 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 = 0.30295 NET REACTION COORDINATE UP TO THIS POINT = 2.42517 # 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 0.523134 -0.410014 1.751146 2 6 0 0.252458 0.816232 0.989975 3 6 0 -1.101849 0.922494 0.371998 4 6 0 -1.612222 -0.363453 -0.171662 5 6 0 -0.571655 -1.467904 -0.100407 6 6 0 0.098082 -1.576608 1.221769 7 1 0 -1.356141 3.030719 0.585644 8 1 0 1.127302 -0.343753 2.652981 9 1 0 0.622008 1.741388 1.448762 10 6 0 -1.730663 2.092567 0.205305 11 6 0 -2.786446 -0.519997 -0.786718 12 1 0 -0.865979 -2.421329 -0.573049 13 1 0 0.302153 -2.553788 1.637276 14 1 0 -3.122644 -1.457291 -1.206912 15 1 0 -3.503812 0.280688 -0.910855 16 1 0 -2.672698 2.195696 -0.312847 17 16 0 1.308182 0.411655 -0.715885 18 8 0 2.700935 0.467987 -0.335636 19 8 0 0.479360 -0.940468 -1.054527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468443 0.000000 3 C 2.513602 1.492427 0.000000 4 C 2.873865 2.493610 1.486508 0.000000 5 C 2.397069 2.661836 2.493646 1.519101 0.000000 6 C 1.349760 2.408992 2.899561 2.517644 1.486107 7 H 4.090075 2.766772 2.134227 3.487047 4.617758 8 H 1.087528 2.208281 3.431528 3.934970 3.425101 9 H 2.174797 1.096798 2.191277 3.471010 3.758232 10 C 3.705690 2.485460 1.338755 2.487603 3.756822 11 C 4.172070 3.765247 2.502252 1.334767 2.504965 12 H 3.372967 3.765070 3.482801 2.225499 1.104101 13 H 2.158140 3.431982 3.956853 3.425588 2.227605 14 H 4.810259 4.624558 3.498562 2.132979 2.780649 15 H 4.876435 4.243764 2.797687 2.130596 3.508838 16 H 4.611196 3.486661 2.134859 2.773768 4.228649 17 S 2.716189 2.046508 2.693083 3.070135 2.728615 18 O 3.141395 2.805986 3.894675 4.395624 3.809574 19 O 2.855713 2.705082 2.829456 2.342459 1.514321 6 7 8 9 10 6 C 0.000000 7 H 4.873077 0.000000 8 H 2.151184 4.672091 0.000000 9 H 3.366767 2.514044 2.460341 0.000000 10 C 4.223784 1.079376 4.482716 2.684133 0.000000 11 C 3.670279 4.066538 5.213446 4.661415 2.987353 12 H 2.205525 5.595325 4.323975 4.861074 4.661413 13 H 1.081282 5.919678 2.568421 4.311193 5.269867 14 H 4.035567 5.145485 5.848143 5.595227 4.066135 15 H 4.579441 3.796666 5.876910 4.972306 2.769978 16 H 4.925702 1.799408 5.448388 3.763608 1.080068 17 S 3.028537 3.956273 3.457255 2.631487 3.592859 18 O 3.657968 4.886330 3.473769 3.021186 4.750889 19 O 2.394070 4.672211 3.810710 3.671397 3.958621 11 12 13 14 15 11 C 0.000000 12 H 2.710888 0.000000 13 H 4.421707 2.503520 0.000000 14 H 1.080792 2.534500 4.584860 0.000000 15 H 1.082183 3.791197 5.386334 1.803749 0.000000 16 H 2.759073 4.964762 5.933828 3.787627 2.171548 17 S 4.199878 3.573958 3.917054 4.833869 4.817723 18 O 5.593831 4.596454 4.333320 6.195151 6.234168 19 O 3.303636 2.057841 3.143248 3.642082 4.168636 16 17 18 19 16 H 0.000000 17 S 4.380942 0.000000 18 O 5.644593 1.444827 0.000000 19 O 4.507892 1.621684 2.726893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005463 0.9731116 0.8710262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1166729641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000379 -0.000001 0.000224 Rot= 1.000000 0.000058 0.000034 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232546104256E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-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=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.89D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.24D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-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 0.000237353 -0.000783941 0.000205483 2 6 0.012218720 -0.002046477 -0.018117711 3 6 0.001295391 0.000507637 -0.002040881 4 6 0.000653071 0.000831682 -0.001103033 5 6 0.011048591 0.005176782 -0.011382067 6 6 0.000719553 0.001140652 0.000496858 7 1 0.000214535 0.000078683 -0.000156080 8 1 -0.001623833 0.000621778 0.000824852 9 1 0.000826180 -0.000189481 -0.001065590 10 6 0.000176850 0.000224668 0.002437474 11 6 -0.000453916 -0.001566790 0.002260365 12 1 0.000193596 0.000139897 -0.000161274 13 1 -0.001827232 0.000106146 0.000517469 14 1 0.000234292 -0.000100482 -0.000088331 15 1 -0.000396629 -0.000400960 0.000705402 16 1 -0.000352332 -0.000081650 0.000842129 17 16 -0.013355542 0.016249754 0.018199567 18 8 -0.002182333 -0.005393840 0.002741392 19 8 -0.007626317 -0.014514058 0.004883975 ------------------------------------------------------------------- Cartesian Forces: Max 0.018199567 RMS 0.005779459 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 = 0.000007793 at pt 33 Maximum DWI gradient std dev = 0.006718624 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 = 0.30256 NET REACTION COORDINATE UP TO THIS POINT = 2.72773 # 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 0.523015 -0.410600 1.750858 2 6 0 0.267715 0.813695 0.967411 3 6 0 -1.099696 0.923128 0.368925 4 6 0 -1.611110 -0.362524 -0.173170 5 6 0 -0.559886 -1.462723 -0.112823 6 6 0 0.098232 -1.574891 1.222411 7 1 0 -1.352375 3.031900 0.583492 8 1 0 1.104064 -0.334128 2.665977 9 1 0 0.635005 1.738783 1.431992 10 6 0 -1.730245 2.092765 0.208862 11 6 0 -2.787010 -0.522180 -0.783500 12 1 0 -0.864072 -2.420089 -0.574911 13 1 0 0.275703 -2.553273 1.646206 14 1 0 -3.119189 -1.459190 -1.207684 15 1 0 -3.510009 0.274519 -0.899862 16 1 0 -2.678604 2.194375 -0.298646 17 16 0 1.301661 0.419767 -0.707386 18 8 0 2.698543 0.462213 -0.332842 19 8 0 0.474648 -0.953460 -1.051589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475759 0.000000 3 C 2.514311 1.496654 0.000000 4 C 2.873794 2.492870 1.486039 0.000000 5 C 2.398530 2.652152 2.493143 1.522877 0.000000 6 C 1.347320 2.408131 2.898891 2.517803 1.492833 7 H 4.090310 2.773539 2.134667 3.487347 4.616766 8 H 1.086696 2.214070 3.422528 3.928579 3.429896 9 H 2.175790 1.098420 2.191938 3.469448 3.750182 10 C 3.704290 2.490634 1.338380 2.487686 3.756956 11 C 4.170334 3.765845 2.502804 1.334441 2.508886 12 H 3.372130 3.757268 3.481874 2.225542 1.105714 13 H 2.159437 3.434720 3.950764 3.416077 2.231970 14 H 4.808135 4.622571 3.498498 2.132416 2.783661 15 H 4.874524 4.248366 2.800022 2.130661 3.512928 16 H 4.608332 3.491414 2.134167 2.773629 4.230587 17 S 2.709015 2.007279 2.679241 3.062940 2.713417 18 O 3.136325 2.779051 3.889928 4.390763 3.790929 19 O 2.854951 2.691100 2.831607 2.339062 1.486906 6 7 8 9 10 6 C 0.000000 7 H 4.871858 0.000000 8 H 2.152922 4.658431 0.000000 9 H 3.363404 2.518290 2.457579 0.000000 10 C 4.221648 1.079401 4.467720 2.686216 0.000000 11 C 3.668310 4.069192 5.203336 4.661603 2.989895 12 H 2.206979 5.595045 4.327603 4.855009 4.661589 13 H 1.080893 5.913895 2.578899 4.312393 5.260747 14 H 4.033676 5.147798 5.840109 5.593647 4.068434 15 H 4.576435 3.802482 5.863047 4.976219 2.775401 16 H 4.922580 1.799583 5.430552 3.765989 1.080405 17 S 3.025065 3.941258 3.462222 2.600225 3.582022 18 O 3.651058 4.883943 3.488472 3.000410 4.750400 19 O 2.387246 4.679166 3.820999 3.666342 3.966078 11 12 13 14 15 11 C 0.000000 12 H 2.709845 0.000000 13 H 4.405567 2.500037 0.000000 14 H 1.080862 2.531656 4.568041 0.000000 15 H 1.082126 3.790447 5.367540 1.803673 0.000000 16 H 2.761613 4.966098 5.920350 3.790646 2.176819 17 S 4.196461 3.573896 3.928225 4.829565 4.817708 18 O 5.591369 4.588953 4.345106 6.188953 6.237215 19 O 3.300952 2.042154 3.142782 3.632601 4.172342 16 17 18 19 16 H 0.000000 17 S 4.377078 0.000000 18 O 5.649359 1.446846 0.000000 19 O 4.518715 1.639567 2.732478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6044909 0.9769228 0.8721414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3394665814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000017 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262132270796E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.57D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207740 0.000175981 -0.000405366 2 6 0.009876000 -0.001738447 -0.014476787 3 6 0.001816983 0.000423472 -0.002418366 4 6 0.000967209 0.000555345 -0.001112634 5 6 0.006242442 0.002372486 -0.006753815 6 6 -0.000487287 0.001006462 0.000397885 7 1 0.000232713 0.000052222 -0.000113970 8 1 -0.001378223 0.000567114 0.000533067 9 1 0.000756611 -0.000118631 -0.000955888 10 6 0.000399274 0.000087552 0.002723649 11 6 -0.000391882 -0.001599722 0.002416083 12 1 0.000058937 0.000044915 -0.000060024 13 1 -0.001483682 0.000203017 0.000452209 14 1 0.000190057 -0.000118869 -0.000001845 15 1 -0.000337031 -0.000381745 0.000648252 16 1 -0.000324516 -0.000084520 0.000916241 17 16 -0.011699681 0.015199488 0.014606885 18 8 -0.002518644 -0.005816409 0.002646862 19 8 -0.001711540 -0.010829712 0.000957563 ------------------------------------------------------------------- Cartesian Forces: Max 0.015199488 RMS 0.004564796 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 = 0.000005155 at pt 33 Maximum DWI gradient std dev = 0.007480585 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 = 0.30211 NET REACTION COORDINATE UP TO THIS POINT = 3.02984 # 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 0.522056 -0.409879 1.749526 2 6 0 0.282876 0.811320 0.945125 3 6 0 -1.096199 0.923784 0.364409 4 6 0 -1.609124 -0.361824 -0.175230 5 6 0 -0.551563 -1.460116 -0.122210 6 6 0 0.096404 -1.572847 1.223181 7 1 0 -1.347243 3.032843 0.582061 8 1 0 1.080146 -0.323214 2.677025 9 1 0 0.649227 1.736829 1.413870 10 6 0 -1.729349 2.092811 0.213949 11 6 0 -2.787630 -0.525050 -0.779068 12 1 0 -0.863484 -2.420164 -0.575886 13 1 0 0.248868 -2.550977 1.656491 14 1 0 -3.115940 -1.462068 -1.206534 15 1 0 -3.516633 0.267232 -0.887083 16 1 0 -2.685679 2.192852 -0.279415 17 16 0 1.294513 0.429395 -0.699132 18 8 0 2.695120 0.454169 -0.329358 19 8 0 0.475108 -0.965836 -1.051735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481755 0.000000 3 C 2.513157 1.500576 0.000000 4 C 2.872093 2.492213 1.485628 0.000000 5 C 2.399802 2.644791 2.493273 1.525612 0.000000 6 C 1.345627 2.407559 2.897061 2.516139 1.497547 7 H 4.087737 2.779257 2.135070 3.487956 4.616902 8 H 1.085924 2.218623 3.411697 3.920335 3.433765 9 H 2.176510 1.100228 2.192926 3.468391 3.744583 10 C 3.700037 2.495172 1.337961 2.488201 3.758121 11 C 4.166662 3.766529 2.503518 1.334219 2.511137 12 H 3.371721 3.751014 3.481422 2.225593 1.106710 13 H 2.160460 3.436894 3.943684 3.405836 2.234825 14 H 4.804207 4.620593 3.498500 2.131812 2.784204 15 H 4.870441 4.253150 2.802819 2.130971 3.515737 16 H 4.602214 3.495776 2.133422 2.774202 4.233597 17 S 2.701295 1.967957 2.662901 3.054768 2.703903 18 O 3.128985 2.751506 3.882777 4.383619 3.774699 19 O 2.856284 2.680053 2.836395 2.340324 1.470505 6 7 8 9 10 6 C 0.000000 7 H 4.869038 0.000000 8 H 2.154761 4.641575 0.000000 9 H 3.360942 2.521399 2.454593 0.000000 10 C 4.217697 1.079431 4.449403 2.687779 0.000000 11 C 3.663951 4.072590 5.190859 4.662303 2.993198 12 H 2.208161 5.595547 4.330858 4.850569 4.662671 13 H 1.080621 5.906015 2.587556 4.313286 5.249670 14 H 4.029261 5.150882 5.829765 5.592490 4.071556 15 H 4.570902 3.809624 5.846527 4.980812 2.781976 16 H 4.917140 1.799760 5.408564 3.767860 1.080733 17 S 3.023198 3.924063 3.465662 2.567208 3.569931 18 O 3.643143 4.880671 3.500115 2.978211 4.749343 19 O 2.384769 4.688250 3.831800 3.662503 3.977047 11 12 13 14 15 11 C 0.000000 12 H 2.708335 0.000000 13 H 4.388239 2.497587 0.000000 14 H 1.080979 2.527692 4.550227 0.000000 15 H 1.082046 3.789214 5.347061 1.803630 0.000000 16 H 2.765328 4.968723 5.904507 3.795143 2.183519 17 S 4.193000 3.576608 3.940172 4.825680 4.817546 18 O 5.587635 4.581073 4.354153 6.181410 6.239542 19 O 3.303650 2.033060 3.146164 3.628476 4.181096 16 17 18 19 16 H 0.000000 17 S 4.373542 0.000000 18 O 5.654955 1.448809 0.000000 19 O 4.534794 1.656026 2.732525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079255 0.9808603 0.8732772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5355891279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000443 -0.000007 0.000363 Rot= 1.000000 0.000084 -0.000010 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284597993145E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.73D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000642395 0.000792070 -0.000823971 2 6 0.006829728 -0.001012023 -0.009997970 3 6 0.001976161 0.000337379 -0.002548017 4 6 0.001206970 0.000257694 -0.001189702 5 6 0.003317565 0.000641291 -0.003881316 6 6 -0.001451048 0.000955152 0.000430254 7 1 0.000223631 0.000016830 -0.000031549 8 1 -0.001024688 0.000461597 0.000251858 9 1 0.000569927 -0.000039367 -0.000698503 10 6 0.000530364 -0.000019806 0.002860819 11 6 -0.000313975 -0.001555496 0.002477494 12 1 0.000018098 -0.000013060 -0.000026257 13 1 -0.001095744 0.000257365 0.000378032 14 1 0.000116028 -0.000135405 0.000107692 15 1 -0.000249571 -0.000331145 0.000553083 16 1 -0.000250455 -0.000067086 0.000906356 17 16 -0.009118509 0.013138811 0.009661615 18 8 -0.002602726 -0.006022533 0.002438045 19 8 0.001960640 -0.007662267 -0.000867964 ------------------------------------------------------------------- Cartesian Forces: Max 0.013138811 RMS 0.003443879 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 = 0.000003180 at pt 33 Maximum DWI gradient std dev = 0.007835942 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 = 0.30202 NET REACTION COORDINATE UP TO THIS POINT = 3.33185 # 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 0.519831 -0.407762 1.747205 2 6 0 0.295970 0.810125 0.925711 3 6 0 -1.091637 0.924442 0.358399 4 6 0 -1.605912 -0.361494 -0.178341 5 6 0 -0.545120 -1.459411 -0.129954 6 6 0 0.092102 -1.570187 1.224218 7 1 0 -1.341010 3.033142 0.583158 8 1 0 1.057798 -0.311967 2.684892 9 1 0 0.661997 1.736205 1.397717 10 6 0 -1.728039 2.092760 0.220997 11 6 0 -2.788311 -0.528824 -0.772996 12 1 0 -0.862524 -2.421241 -0.577222 13 1 0 0.222651 -2.546667 1.667841 14 1 0 -3.113829 -1.466374 -1.201778 15 1 0 -3.523167 0.259033 -0.872478 16 1 0 -2.693318 2.191791 -0.255405 17 16 0 1.287353 0.440273 -0.692619 18 8 0 2.690600 0.443012 -0.325120 19 8 0 0.480439 -0.977548 -1.053564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486007 0.000000 3 C 2.510056 1.503450 0.000000 4 C 2.868563 2.491742 1.485329 0.000000 5 C 2.400794 2.640578 2.493978 1.527430 0.000000 6 C 1.344507 2.407604 2.893796 2.512243 1.500702 7 H 4.081368 2.781879 2.135256 3.489070 4.617901 8 H 1.085284 2.221303 3.400198 3.910998 3.436470 9 H 2.176913 1.101994 2.194168 3.468099 3.742041 10 C 3.692539 2.497677 1.337481 2.489528 3.760370 11 C 4.160513 3.767118 2.504145 1.334047 2.512250 12 H 3.371641 3.747352 3.481592 2.225824 1.107209 13 H 2.160909 3.438631 3.935809 3.395146 2.236888 14 H 4.797984 4.619025 3.498488 2.131197 2.783365 15 H 4.863454 4.257110 2.805381 2.131371 3.517550 16 H 4.592651 3.498553 2.132677 2.776266 4.238133 17 S 2.694623 1.933552 2.645497 3.046030 2.698768 18 O 3.119389 2.726463 3.873537 4.373647 3.758615 19 O 2.858411 2.673450 2.842997 2.344866 1.461854 6 7 8 9 10 6 C 0.000000 7 H 4.863683 0.000000 8 H 2.156213 4.621831 0.000000 9 H 3.359630 2.521427 2.451221 0.000000 10 C 4.211479 1.079477 4.428812 2.687764 0.000000 11 C 3.656512 4.076940 5.176540 4.663365 2.997482 12 H 2.209251 5.596940 4.333366 4.848599 4.665027 13 H 1.080443 5.895409 2.593404 4.313813 5.236682 14 H 4.021720 5.155049 5.817330 5.592026 4.075799 15 H 4.562055 3.817900 5.828049 4.985120 2.789395 16 H 4.909208 1.799943 5.383773 3.768091 1.080985 17 S 3.024044 3.906260 3.467872 2.537718 3.557808 18 O 3.633953 4.877255 3.506595 2.959010 4.748082 19 O 2.385439 4.699167 3.840884 3.661448 3.991074 11 12 13 14 15 11 C 0.000000 12 H 2.707070 0.000000 13 H 4.369814 2.496727 0.000000 14 H 1.081118 2.523929 4.531429 0.000000 15 H 1.081956 3.788148 5.325066 1.803615 0.000000 16 H 2.771041 4.973474 5.886827 3.801924 2.192027 17 S 4.190065 3.580999 3.953122 4.823376 4.817292 18 O 5.582430 4.570798 4.358996 6.172980 6.240540 19 O 3.311313 2.028473 3.151925 3.630383 4.194137 16 17 18 19 16 H 0.000000 17 S 4.370894 0.000000 18 O 5.661242 1.450574 0.000000 19 O 4.555711 1.670811 2.726433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105243 0.9847855 0.8744757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7070997936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000439 -0.000002 0.000486 Rot= 1.000000 0.000074 -0.000046 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300985085044E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.40D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000966755 0.001030521 -0.000851616 2 6 0.003799009 -0.000137849 -0.005679643 3 6 0.001604510 0.000281981 -0.002287501 4 6 0.001312456 0.000050649 -0.001336729 5 6 0.002099148 -0.000000906 -0.002515302 6 6 -0.001912993 0.000949698 0.000393271 7 1 0.000174972 -0.000016788 0.000085278 8 1 -0.000662745 0.000322842 0.000072078 9 1 0.000324375 0.000024011 -0.000388717 10 6 0.000449779 -0.000043443 0.002769222 11 6 -0.000234131 -0.001458869 0.002417304 12 1 0.000054240 -0.000028710 -0.000051244 13 1 -0.000760256 0.000259708 0.000278124 14 1 0.000036087 -0.000146070 0.000205738 15 1 -0.000161777 -0.000266377 0.000454099 16 1 -0.000144932 -0.000026689 0.000779708 17 16 -0.006078904 0.010250335 0.004552525 18 8 -0.002391667 -0.005923952 0.002047794 19 8 0.003459584 -0.005120094 -0.000944390 ------------------------------------------------------------------- Cartesian Forces: Max 0.010250335 RMS 0.002447986 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 = 0.000002011 at pt 33 Maximum DWI gradient std dev = 0.009044535 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 = 0.30174 NET REACTION COORDINATE UP TO THIS POINT = 3.63359 # 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 0.515921 -0.404325 1.744583 2 6 0 0.305092 0.811016 0.911439 3 6 0 -1.087118 0.925196 0.351509 4 6 0 -1.601270 -0.361438 -0.183154 5 6 0 -0.538737 -1.459398 -0.137489 6 6 0 0.085443 -1.566601 1.225307 7 1 0 -1.335137 3.032375 0.589678 8 1 0 1.038434 -0.301758 2.689748 9 1 0 0.670493 1.737433 1.386466 10 6 0 -1.726961 2.092852 0.230215 11 6 0 -2.789134 -0.533787 -0.764925 12 1 0 -0.859105 -2.422518 -0.580494 13 1 0 0.197581 -2.540594 1.679002 14 1 0 -3.113701 -1.472599 -1.191976 15 1 0 -3.529415 0.249947 -0.855604 16 1 0 -2.700482 2.192362 -0.229192 17 16 0 1.281108 0.451597 -0.689324 18 8 0 2.685248 0.427979 -0.320402 19 8 0 0.490022 -0.988096 -1.055386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488500 0.000000 3 C 2.505596 1.504927 0.000000 4 C 2.863653 2.491385 1.485141 0.000000 5 C 2.401599 2.639522 2.495221 1.528588 0.000000 6 C 1.343817 2.408282 2.889199 2.506228 1.502765 7 H 4.070766 2.779986 2.135051 3.490854 4.619422 8 H 1.084839 2.222260 3.389800 3.901944 3.438148 9 H 2.176986 1.103367 2.195464 3.468411 3.742246 10 C 3.682353 2.497280 1.336986 2.492029 3.763717 11 C 4.151840 3.767350 2.504379 1.333859 2.512910 12 H 3.371911 3.746593 3.482500 2.226373 1.107469 13 H 2.160853 3.440058 3.927389 3.384112 2.238479 14 H 4.789441 4.618159 3.498400 2.130692 2.782546 15 H 4.853225 4.259188 2.806760 2.131601 3.518765 16 H 4.580810 3.498947 2.132104 2.780697 4.244632 17 S 2.691100 1.908987 2.629852 3.037324 2.695971 18 O 3.108516 2.707266 3.863863 4.360763 3.740284 19 O 2.860295 2.671966 2.850861 2.350956 1.457054 6 7 8 9 10 6 C 0.000000 7 H 4.855168 0.000000 8 H 2.156990 4.600063 0.000000 9 H 3.359300 2.516804 2.447902 0.000000 10 C 4.203167 1.079557 4.408046 2.685336 0.000000 11 C 3.645671 4.082471 5.161286 4.664327 3.002956 12 H 2.210357 5.599265 4.335061 4.849102 4.668938 13 H 1.080313 5.881653 2.596348 4.314016 5.222228 14 H 4.010812 5.160656 5.803350 5.592209 4.081435 15 H 4.549421 3.826957 5.808540 4.987858 2.797167 16 H 4.899668 1.800093 5.359136 3.765739 1.081064 17 S 3.027962 3.891144 3.470528 2.516969 3.547922 18 O 3.623058 4.875923 3.507922 2.947424 4.747902 19 O 2.387449 4.711861 3.846796 3.663840 4.007496 11 12 13 14 15 11 C 0.000000 12 H 2.706719 0.000000 13 H 4.349772 2.497169 0.000000 14 H 1.081242 2.521797 4.510845 0.000000 15 H 1.081887 3.787916 5.301117 1.803643 0.000000 16 H 2.779704 4.981084 5.868632 3.811776 2.202839 17 S 4.188504 3.585093 3.966889 4.823851 4.817618 18 O 5.575971 4.555811 4.358730 6.164386 6.240207 19 O 3.323195 2.025644 3.157951 3.638712 4.210528 16 17 18 19 16 H 0.000000 17 S 4.369787 0.000000 18 O 5.668109 1.451989 0.000000 19 O 4.580090 1.683013 2.713758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120810 0.9883414 0.8756666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8513129332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000433 0.000005 0.000634 Rot= 1.000000 0.000040 -0.000080 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312581227020E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.40D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001128641 0.000996429 -0.000561137 2 6 0.001596103 0.000452884 -0.002661332 3 6 0.000890040 0.000299835 -0.001694850 4 6 0.001191176 0.000006727 -0.001423403 5 6 0.001617710 -0.000007387 -0.001819359 6 6 -0.001810275 0.000917824 0.000233096 7 1 0.000090950 -0.000036309 0.000199144 8 1 -0.000397425 0.000196416 0.000013030 9 1 0.000125958 0.000052232 -0.000165780 10 6 0.000125829 -0.000005702 0.002446798 11 6 -0.000179484 -0.001328203 0.002211326 12 1 0.000100061 -0.000015802 -0.000084313 13 1 -0.000503379 0.000222032 0.000165115 14 1 -0.000014529 -0.000143503 0.000252889 15 1 -0.000100581 -0.000212932 0.000372271 16 1 -0.000061469 0.000017290 0.000558072 17 16 -0.003290826 0.007072145 0.000935992 18 8 -0.001917050 -0.005443622 0.001472727 19 8 0.003665830 -0.003040355 -0.000450288 ------------------------------------------------------------------- Cartesian Forces: Max 0.007072145 RMS 0.001694795 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 = 0.000000944 at pt 33 Maximum DWI gradient std dev = 0.009990220 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 = 0.30119 NET REACTION COORDINATE UP TO THIS POINT = 3.93478 # 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 0.510229 -0.399838 1.742594 2 6 0 0.309767 0.813877 0.902309 3 6 0 -1.084111 0.926349 0.344967 4 6 0 -1.595751 -0.361210 -0.189653 5 6 0 -0.531760 -1.458800 -0.145241 6 6 0 0.077687 -1.562071 1.225930 7 1 0 -1.332500 3.030525 0.603446 8 1 0 1.021473 -0.293187 2.693164 9 1 0 0.674123 1.740343 1.379863 10 6 0 -1.727482 2.093278 0.241102 11 6 0 -2.790292 -0.540000 -0.755108 12 1 0 -0.852605 -2.422906 -0.586217 13 1 0 0.175110 -2.533584 1.687982 14 1 0 -3.115290 -1.480791 -1.177669 15 1 0 -3.535867 0.239694 -0.836436 16 1 0 -2.706723 2.194938 -0.205242 17 16 0 1.276808 0.461900 -0.689267 18 8 0 2.680036 0.409460 -0.316015 19 8 0 0.502621 -0.996251 -1.056436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489754 0.000000 3 C 2.500811 1.505382 0.000000 4 C 2.858360 2.490825 1.485060 0.000000 5 C 2.402304 2.640187 2.496864 1.529298 0.000000 6 C 1.343436 2.409091 2.884113 2.499267 1.504061 7 H 4.057178 2.774867 2.134494 3.493161 4.621229 8 H 1.084587 2.222449 3.381536 3.894242 3.439147 9 H 2.176881 1.104153 2.196585 3.468751 3.743609 10 C 3.671165 2.494884 1.336576 2.495479 3.767794 11 C 4.141449 3.767012 2.504276 1.333654 2.513383 12 H 3.372460 3.747477 3.483993 2.227132 1.107656 13 H 2.160593 3.441062 3.919243 3.373525 2.239539 14 H 4.779203 4.617664 3.498347 2.130407 2.782268 15 H 4.840588 4.259322 2.806834 2.131541 3.519559 16 H 4.568994 3.497601 2.131881 2.787184 4.252513 17 S 2.691502 1.895302 2.619025 3.029640 2.693690 18 O 3.098531 2.695559 3.856537 4.346522 3.719568 19 O 2.861876 2.674030 2.859727 2.357489 1.454019 6 7 8 9 10 6 C 0.000000 7 H 4.844383 0.000000 8 H 2.157214 4.577682 0.000000 9 H 3.359370 2.508771 2.445538 0.000000 10 C 4.194055 1.079693 4.389143 2.681240 0.000000 11 C 3.632416 4.088946 5.145974 4.664787 3.009344 12 H 2.211415 5.602277 4.336152 4.850671 4.673947 13 H 1.080195 5.865869 2.597325 4.313978 5.207799 14 H 3.997373 5.167464 5.788485 5.592524 4.088140 15 H 4.534037 3.836252 5.788903 4.988783 2.804838 16 H 4.890430 1.800187 5.337693 3.761561 1.080958 17 S 3.033534 3.882967 3.475082 2.505783 3.542985 18 O 3.610644 4.880147 3.507093 2.944645 4.750983 19 O 2.389543 4.726288 3.850066 3.667957 4.025190 11 12 13 14 15 11 C 0.000000 12 H 2.707118 0.000000 13 H 4.328588 2.498085 0.000000 14 H 1.081327 2.521336 4.488548 0.000000 15 H 1.081860 3.788396 5.275900 1.803717 0.000000 16 H 2.790918 4.990729 5.852194 3.824071 2.215596 17 S 4.189205 3.587077 3.979695 4.827329 4.820049 18 O 5.569449 4.535952 4.353408 6.156403 6.239961 19 O 3.337999 2.023138 3.162671 3.652226 4.229107 16 17 18 19 16 H 0.000000 17 S 4.371067 0.000000 18 O 5.676035 1.452968 0.000000 19 O 4.605226 1.691266 2.695437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6129878 0.9909614 0.8765783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9586902038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000444 0.000009 0.000739 Rot= 1.000000 -0.000001 -0.000102 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320889790142E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.25D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.42D-07 Max=9.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.61D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001122559 0.000871715 -0.000256942 2 6 0.000495943 0.000616007 -0.001252365 3 6 0.000271284 0.000365257 -0.001090970 4 6 0.000853249 0.000075112 -0.001299345 5 6 0.001278267 0.000189221 -0.001359553 6 6 -0.001360028 0.000824950 0.000031253 7 1 0.000000710 -0.000043764 0.000247647 8 1 -0.000262090 0.000123247 0.000014223 9 1 0.000029379 0.000054270 -0.000074916 10 6 -0.000291574 0.000009602 0.002007238 11 6 -0.000149687 -0.001161317 0.001887166 12 1 0.000110257 0.000006451 -0.000091196 13 1 -0.000315444 0.000164043 0.000075536 14 1 -0.000020568 -0.000125441 0.000239368 15 1 -0.000069932 -0.000182105 0.000304781 16 1 -0.000045990 0.000032228 0.000345011 17 16 -0.001256653 0.004347438 -0.000450748 18 8 -0.001283166 -0.004630131 0.000878837 19 8 0.003138603 -0.001536783 -0.000155028 ------------------------------------------------------------------- Cartesian Forces: Max 0.004630131 RMS 0.001189184 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 = 0.000000321 at pt 26 Maximum DWI gradient std dev = 0.010283457 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 = 0.30162 NET REACTION COORDINATE UP TO THIS POINT = 4.23640 # 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 0.503026 -0.394411 1.741379 2 6 0 0.311404 0.817974 0.895827 3 6 0 -1.083100 0.928234 0.339298 4 6 0 -1.590403 -0.360383 -0.196918 5 6 0 -0.524517 -1.456881 -0.153189 6 6 0 0.070353 -1.556747 1.225603 7 1 0 -1.335382 3.028084 0.622743 8 1 0 1.004594 -0.285114 2.696626 9 1 0 0.674721 1.744486 1.374921 10 6 0 -1.730950 2.093795 0.252992 11 6 0 -2.791970 -0.547303 -0.744114 12 1 0 -0.844338 -2.421785 -0.593593 13 1 0 0.156427 -2.526285 1.693770 14 1 0 -3.117242 -1.490630 -1.160913 15 1 0 -3.543407 0.227726 -0.815461 16 1 0 -2.713680 2.197823 -0.184704 17 16 0 1.275064 0.470206 -0.690695 18 8 0 2.676241 0.388586 -0.312539 19 8 0 0.516136 -1.001458 -1.057232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490488 0.000000 3 C 2.496200 1.505497 0.000000 4 C 2.853173 2.489877 1.485065 0.000000 5 C 2.402931 2.640864 2.498666 1.529815 0.000000 6 C 1.343226 2.409597 2.879431 2.492582 1.504962 7 H 4.042840 2.769669 2.133859 3.495509 4.623254 8 H 1.084442 2.222655 3.374563 3.887451 3.439864 9 H 2.176844 1.104517 2.197434 3.468709 3.744603 10 C 3.660206 2.492422 1.336297 2.499032 3.771971 11 C 4.130140 3.766208 2.504243 1.333464 2.513538 12 H 3.373089 3.748353 3.485674 2.227856 1.107827 13 H 2.160390 3.441627 3.912125 3.364111 2.240215 14 H 4.767739 4.616865 3.498467 2.130253 2.781882 15 H 4.826811 4.258693 2.806651 2.131359 3.519972 16 H 4.558142 3.496092 2.131953 2.793979 4.260316 17 S 2.694178 1.888554 2.613735 3.024004 2.690924 18 O 3.091040 2.690163 3.853408 4.333425 3.698107 19 O 2.863722 2.677066 2.869070 2.364027 1.451779 6 7 8 9 10 6 C 0.000000 7 H 4.833240 0.000000 8 H 2.157259 4.555629 0.000000 9 H 3.359419 2.500782 2.444381 0.000000 10 C 4.185346 1.079854 4.371928 2.677312 0.000000 11 C 3.618240 4.095526 5.130433 4.664822 3.015855 12 H 2.212335 5.605503 4.336987 4.851846 4.679022 13 H 1.080089 5.850094 2.597683 4.313905 5.194533 14 H 3.982536 5.174478 5.772643 5.592443 4.095001 15 H 4.517693 3.845232 5.769062 4.989082 2.812260 16 H 4.882274 1.800280 5.319078 3.757553 1.080813 17 S 3.038432 3.883592 3.481036 2.500195 3.544391 18 O 3.597340 4.892322 3.507614 2.948232 4.759296 19 O 2.391319 4.742113 3.852687 3.671611 4.043101 11 12 13 14 15 11 C 0.000000 12 H 2.707326 0.000000 13 H 4.307284 2.498896 0.000000 14 H 1.081383 2.520911 4.465277 0.000000 15 H 1.081858 3.788682 5.250675 1.803802 0.000000 16 H 2.802639 5.000241 5.838096 3.836734 2.228807 17 S 4.192726 3.586769 3.989484 4.833046 4.826182 18 O 5.564484 4.513496 4.344101 6.149441 6.242021 19 O 3.353784 2.020688 3.165834 3.667625 4.248439 16 17 18 19 16 H 0.000000 17 S 4.376159 0.000000 18 O 5.686908 1.453602 0.000000 19 O 4.629083 1.695912 2.674480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142549 0.9923059 0.8768918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0280881519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000498 0.000006 0.000770 Rot= 1.000000 -0.000026 -0.000111 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326942490438E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000979823 0.000758348 -0.000116695 2 6 0.000086772 0.000578468 -0.000745208 3 6 -0.000066040 0.000406305 -0.000691761 4 6 0.000458423 0.000134331 -0.001001844 5 6 0.000923466 0.000318231 -0.001006433 6 6 -0.000865823 0.000703673 -0.000129860 7 1 -0.000065154 -0.000048854 0.000217132 8 1 -0.000198998 0.000091363 0.000013154 9 1 -0.000002199 0.000051089 -0.000051846 10 6 -0.000618740 -0.000047375 0.001564013 11 6 -0.000124106 -0.000955068 0.001516876 12 1 0.000089407 0.000021179 -0.000076157 13 1 -0.000184520 0.000112972 0.000021864 14 1 -0.000006745 -0.000100652 0.000194216 15 1 -0.000048975 -0.000161141 0.000240253 16 1 -0.000064121 0.000012501 0.000218662 17 16 0.000087229 0.002404924 -0.000485715 18 8 -0.000652072 -0.003665084 0.000467519 19 8 0.002232020 -0.000615211 -0.000148169 ------------------------------------------------------------------- Cartesian Forces: Max 0.003665084 RMS 0.000831986 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 = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012491000 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 = 0.30206 NET REACTION COORDINATE UP TO THIS POINT = 4.53846 # 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 0.494918 -0.387875 1.740299 2 6 0 0.311462 0.823045 0.889825 3 6 0 -1.083756 0.930854 0.334218 4 6 0 -1.586103 -0.358992 -0.203861 5 6 0 -0.517722 -1.453694 -0.161185 6 6 0 0.064318 -1.550637 1.224060 7 1 0 -1.344433 3.025460 0.643974 8 1 0 0.986848 -0.276239 2.700148 9 1 0 0.673745 1.749895 1.369412 10 6 0 -1.738128 2.093751 0.265483 11 6 0 -2.794317 -0.555424 -0.732391 12 1 0 -0.835961 -2.419332 -0.601511 13 1 0 0.141987 -2.518691 1.696553 14 1 0 -3.118819 -1.501699 -1.143184 15 1 0 -3.552299 0.214059 -0.793637 16 1 0 -2.723755 2.198460 -0.165250 17 16 0 1.276341 0.476240 -0.692015 18 8 0 2.674878 0.366349 -0.309624 19 8 0 0.528253 -1.003697 -1.058792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491070 0.000000 3 C 2.491651 1.505641 0.000000 4 C 2.848024 2.488797 1.485121 0.000000 5 C 2.403550 2.641157 2.500378 1.530239 0.000000 6 C 1.343107 2.409805 2.875359 2.486537 1.505680 7 H 4.029392 2.766417 2.133372 3.497391 4.625424 8 H 1.084327 2.223025 3.367803 3.880746 3.440546 9 H 2.177061 1.104673 2.198014 3.468357 3.745037 10 C 3.649663 2.491046 1.336134 2.501867 3.775685 11 C 4.118415 3.765319 2.504535 1.333309 2.513175 12 H 3.373742 3.748823 3.487225 2.228417 1.107981 13 H 2.160289 3.441908 3.906119 3.355916 2.240676 14 H 4.755436 4.615667 3.498787 2.130100 2.780707 15 H 4.812809 4.258352 2.807055 2.131233 3.519951 16 H 4.547538 3.495352 2.132109 2.799339 4.266711 17 S 2.696937 1.885069 2.613405 3.021504 2.687951 18 O 3.085979 2.689421 3.854936 4.323570 3.677945 19 O 2.866227 2.679756 2.877766 2.370032 1.449916 6 7 8 9 10 6 C 0.000000 7 H 4.823043 0.000000 8 H 2.157310 4.534748 0.000000 9 H 3.359470 2.495269 2.444199 0.000000 10 C 4.177229 1.079969 4.355449 2.674701 0.000000 11 C 3.604157 4.101131 5.114438 4.664711 3.021492 12 H 2.213107 5.608524 4.337791 4.852443 4.683322 13 H 1.080005 5.835664 2.597996 4.314001 5.182413 14 H 3.967190 5.180496 5.755819 5.591917 4.100964 15 H 4.501686 3.852970 5.748981 4.989692 2.818900 16 H 4.874347 1.800361 5.301246 3.754917 1.080720 17 S 3.041147 3.892537 3.486660 2.496959 3.552487 18 O 3.583580 4.912747 3.510141 2.955993 4.773812 19 O 2.392863 4.758200 3.856051 3.674182 4.060095 11 12 13 14 15 11 C 0.000000 12 H 2.706740 0.000000 13 H 4.286732 2.499471 0.000000 14 H 1.081428 2.519306 4.441985 0.000000 15 H 1.081847 3.788160 5.226540 1.803860 0.000000 16 H 2.812562 5.007803 5.824971 3.847545 2.240358 17 S 4.199549 3.585296 3.995201 4.840787 4.836820 18 O 5.562418 4.491237 4.331714 6.144213 6.247816 19 O 3.368524 2.018467 3.168017 3.681883 4.266631 16 17 18 19 16 H 0.000000 17 S 4.386831 0.000000 18 O 5.702868 1.454031 0.000000 19 O 4.650568 1.698344 2.654483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168230 0.9922370 0.8763655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0620388845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 -0.000117 -0.000098 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331312825975E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.53D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000737824 0.000652935 -0.000107896 2 6 -0.000032912 0.000500936 -0.000556467 3 6 -0.000208962 0.000389272 -0.000460836 4 6 0.000130891 0.000127630 -0.000672595 5 6 0.000582031 0.000329267 -0.000707656 6 6 -0.000475542 0.000585654 -0.000207641 7 1 -0.000093294 -0.000048367 0.000154166 8 1 -0.000149241 0.000073590 -0.000000974 9 1 -0.000011112 0.000047270 -0.000047187 10 6 -0.000762392 -0.000158849 0.001162129 11 6 -0.000105100 -0.000726153 0.001155108 12 1 0.000060619 0.000023769 -0.000054472 13 1 -0.000097891 0.000077569 -0.000002861 14 1 0.000002369 -0.000074111 0.000146149 15 1 -0.000027567 -0.000135184 0.000176816 16 1 -0.000075394 -0.000019622 0.000157111 17 16 0.000894634 0.001158861 -0.000195501 18 8 -0.000186161 -0.002727488 0.000320338 19 8 0.001292848 -0.000076981 -0.000257731 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727488 RMS 0.000585300 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017199651 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 = 0.30187 NET REACTION COORDINATE UP TO THIS POINT = 4.84033 # 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 0.487182 -0.380185 1.738531 2 6 0 0.310808 0.829012 0.883184 3 6 0 -1.085675 0.933759 0.329473 4 6 0 -1.583499 -0.357498 -0.209620 5 6 0 -0.512099 -1.449700 -0.168770 6 6 0 0.060114 -1.543775 1.221381 7 1 0 -1.358781 3.022684 0.664053 8 1 0 0.970018 -0.266086 2.702571 9 1 0 0.671775 1.756695 1.362290 10 6 0 -1.748814 2.092475 0.278040 11 6 0 -2.797504 -0.563827 -0.720509 12 1 0 -0.828460 -2.416163 -0.608937 13 1 0 0.132123 -2.510636 1.697073 14 1 0 -3.120433 -1.513211 -1.125424 15 1 0 -3.562028 0.199789 -0.772472 16 1 0 -2.737865 2.195193 -0.145194 17 16 0 1.280829 0.479973 -0.692696 18 8 0 2.676166 0.343805 -0.305848 19 8 0 0.536961 -1.002815 -1.061905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491604 0.000000 3 C 2.487121 1.505899 0.000000 4 C 2.843155 2.488057 1.485192 0.000000 5 C 2.404210 2.641271 2.501622 1.530513 0.000000 6 C 1.343046 2.409842 2.871673 2.481226 1.506253 7 H 4.017661 2.765456 2.133106 3.498491 4.627384 8 H 1.084214 2.223503 3.361115 3.874231 3.441252 9 H 2.177587 1.104733 2.198310 3.467993 3.745220 10 C 3.639610 2.490900 1.336047 2.503500 3.778374 11 C 4.107282 3.764763 2.505112 1.333187 2.512421 12 H 3.374423 3.749069 3.488373 2.228820 1.108098 13 H 2.160233 3.442033 3.900925 3.348857 2.240977 14 H 4.743509 4.614535 3.499232 2.129914 2.778961 15 H 4.799751 4.258635 2.808081 2.131184 3.519565 16 H 4.536730 3.495485 2.132195 2.802310 4.270812 17 S 2.698261 1.883126 2.617459 3.023094 2.685652 18 O 3.081444 2.691494 3.860457 4.318082 3.660667 19 O 2.869249 2.681437 2.884302 2.374694 1.448421 6 7 8 9 10 6 C 0.000000 7 H 4.814190 0.000000 8 H 2.157391 4.516067 0.000000 9 H 3.359625 2.492674 2.444778 0.000000 10 C 4.169464 1.080010 4.339724 2.673499 0.000000 11 C 3.591269 4.104876 5.099053 4.664630 3.025359 12 H 2.213750 5.610954 4.338599 4.852750 4.686320 13 H 1.079948 5.823020 2.598288 4.314326 5.171094 14 H 3.952760 5.184592 5.739395 5.591229 4.105122 15 H 4.487246 3.858321 5.729956 4.990616 2.823753 16 H 4.865809 1.800415 5.283564 3.753722 1.080694 17 S 3.041281 3.908157 3.490135 2.494781 3.566683 18 O 3.569189 4.939423 3.511907 2.965893 4.793665 19 O 2.394455 4.772569 3.860257 3.675566 4.074437 11 12 13 14 15 11 C 0.000000 12 H 2.705685 0.000000 13 H 4.268194 2.499865 0.000000 14 H 1.081466 2.516986 4.420460 0.000000 15 H 1.081807 3.787128 5.204979 1.803871 0.000000 16 H 2.818996 5.012533 5.811678 3.854799 2.248190 17 S 4.209881 3.583814 3.996781 4.850891 4.851611 18 O 5.563884 4.471207 4.316442 6.141724 6.257279 19 O 3.380520 2.016707 3.170075 3.693382 4.281557 16 17 18 19 16 H 0.000000 17 S 4.403594 0.000000 18 O 5.724087 1.454359 0.000000 19 O 4.668200 1.699504 2.638410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212529 0.9907919 0.8749643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0680263980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000656 -0.000009 0.000692 Rot= 1.000000 -0.000020 -0.000125 -0.000139 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334452511751E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454420 0.000540461 -0.000147421 2 6 -0.000053335 0.000412900 -0.000464525 3 6 -0.000255599 0.000329136 -0.000315080 4 6 -0.000074487 0.000077458 -0.000402652 5 6 0.000319000 0.000277734 -0.000462754 6 6 -0.000203793 0.000473611 -0.000210847 7 1 -0.000090298 -0.000041979 0.000097913 8 1 -0.000096493 0.000059100 -0.000015532 9 1 -0.000012944 0.000041169 -0.000045803 10 6 -0.000722481 -0.000255528 0.000819698 11 6 -0.000101178 -0.000512267 0.000835928 12 1 0.000038300 0.000019576 -0.000035031 13 1 -0.000043538 0.000053816 -0.000009657 14 1 0.000002860 -0.000049214 0.000105317 15 1 -0.000012382 -0.000102226 0.000121646 16 1 -0.000065172 -0.000042424 0.000120256 17 16 0.001217159 0.000447245 -0.000024352 18 8 0.000032670 -0.001945002 0.000382825 19 8 0.000576128 0.000216434 -0.000349928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945002 RMS 0.000429358 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022945014 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 = 0.30169 NET REACTION COORDINATE UP TO THIS POINT = 5.14202 # 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 0.481396 -0.371652 1.735507 2 6 0 0.309892 0.835581 0.875541 3 6 0 -1.088499 0.936379 0.325082 4 6 0 -1.582803 -0.356409 -0.213741 5 6 0 -0.507941 -1.445416 -0.175444 6 6 0 0.058227 -1.536421 1.217857 7 1 0 -1.376083 3.019701 0.681200 8 1 0 0.957073 -0.254892 2.702654 9 1 0 0.669157 1.764655 1.353272 10 6 0 -1.761642 2.089861 0.289879 11 6 0 -2.801553 -0.571891 -0.709087 12 1 0 -0.822085 -2.412899 -0.615128 13 1 0 0.127183 -2.502228 1.696068 14 1 0 -3.122731 -1.524208 -1.108523 15 1 0 -3.571855 0.186316 -0.753205 16 1 0 -2.754725 2.188329 -0.124889 17 16 0 1.287851 0.481709 -0.693014 18 8 0 2.679088 0.321887 -0.299308 19 8 0 0.541391 -0.998979 -1.066843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492102 0.000000 3 C 2.482905 1.506209 0.000000 4 C 2.839140 2.487905 1.485250 0.000000 5 C 2.404889 2.641282 2.502104 1.530598 0.000000 6 C 1.343027 2.409753 2.868235 2.476869 1.506690 7 H 4.007877 2.765983 2.133016 3.498825 4.628692 8 H 1.084101 2.224032 3.355047 3.868673 3.441956 9 H 2.178341 1.104752 2.198311 3.467819 3.745276 10 C 3.630442 2.491480 1.335994 2.503968 3.779746 11 C 4.098035 3.764720 2.505781 1.333099 2.511668 12 H 3.375091 3.749145 3.488931 2.229115 1.108166 13 H 2.160180 3.442037 3.896345 3.343046 2.241158 14 H 4.733564 4.613894 3.499688 2.129735 2.777404 15 H 4.788931 4.259380 2.809333 2.131174 3.519080 16 H 4.526264 3.496094 2.132173 2.803033 4.272552 17 S 2.697464 1.882018 2.624935 3.028663 2.684504 18 O 3.074299 2.693926 3.868097 4.316378 3.646348 19 O 2.872335 2.681801 2.887838 2.377578 1.447411 6 7 8 9 10 6 C 0.000000 7 H 4.806610 0.000000 8 H 2.157513 4.500317 0.000000 9 H 3.359863 2.491953 2.445874 0.000000 10 C 4.162090 1.079995 4.325594 2.673079 0.000000 11 C 3.580751 4.106628 5.086033 4.664612 3.027255 12 H 2.214271 5.612533 4.339363 4.852871 4.687927 13 H 1.079918 5.812183 2.598548 4.314805 5.160650 14 H 3.940900 5.186617 5.725473 5.590660 4.107261 15 H 4.475534 3.860959 5.713914 4.991451 2.826372 16 H 4.856896 1.800448 5.267046 3.753323 1.080714 17 S 3.039120 3.927648 3.490352 2.493195 3.584919 18 O 3.553028 4.968300 3.508530 2.975302 4.815907 19 O 2.396277 4.783530 3.864656 3.675726 4.084800 11 12 13 14 15 11 C 0.000000 12 H 2.704890 0.000000 13 H 4.253054 2.500143 0.000000 14 H 1.081486 2.515191 4.402749 0.000000 15 H 1.081752 3.786319 5.187493 1.803844 0.000000 16 H 2.821754 5.014652 5.798501 3.858225 2.251786 17 S 4.222979 3.582827 3.994840 4.863084 4.869047 18 O 5.568139 4.453875 4.297601 6.141987 6.268866 19 O 3.389051 2.015511 3.172539 3.701810 4.292095 16 17 18 19 16 H 0.000000 17 S 4.424674 0.000000 18 O 5.748074 1.454677 0.000000 19 O 4.680876 1.699820 2.627460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274806 0.9883971 0.8729708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0630599153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000650 -0.000003 0.000584 Rot= 1.000000 -0.000001 -0.000135 -0.000165 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336737046399E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.66D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=1.70D-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 -0.000211423 0.000423443 -0.000177117 2 6 -0.000048304 0.000325867 -0.000390391 3 6 -0.000249065 0.000256888 -0.000212448 4 6 -0.000153684 0.000027695 -0.000215486 5 6 0.000159669 0.000212250 -0.000291060 6 6 -0.000025959 0.000365308 -0.000184779 7 1 -0.000071655 -0.000032671 0.000057966 8 1 -0.000049126 0.000045837 -0.000020460 9 1 -0.000012229 0.000032774 -0.000042641 10 6 -0.000573752 -0.000278562 0.000543866 11 6 -0.000098289 -0.000346581 0.000583890 12 1 0.000024224 0.000014436 -0.000020878 13 1 -0.000010380 0.000037123 -0.000009878 14 1 0.000000474 -0.000030739 0.000073358 15 1 -0.000006056 -0.000070381 0.000080464 16 1 -0.000040219 -0.000048257 0.000091302 17 16 0.001163678 0.000098532 0.000013489 18 8 0.000043797 -0.001362853 0.000497884 19 8 0.000158301 0.000329892 -0.000377081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362853 RMS 0.000325921 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027810631 at pt 48 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 = 0.30189 NET REACTION COORDINATE UP TO THIS POINT = 5.44391 # 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 0.478363 -0.362794 1.731178 2 6 0 0.308852 0.842405 0.867175 3 6 0 -1.091878 0.938510 0.321137 4 6 0 -1.583602 -0.355906 -0.216234 5 6 0 -0.504952 -1.441192 -0.181132 6 6 0 0.058949 -1.528984 1.213649 7 1 0 -1.393669 3.016756 0.694721 8 1 0 0.949541 -0.243296 2.700079 9 1 0 0.666172 1.773288 1.342853 10 6 0 -1.774857 2.086497 0.300235 11 6 0 -2.806162 -0.579352 -0.698349 12 1 0 -0.816674 -2.409868 -0.619959 13 1 0 0.127345 -2.493866 1.693787 14 1 0 -3.125736 -1.534255 -1.092876 15 1 0 -3.581288 0.174201 -0.736007 16 1 0 -2.772121 2.179608 -0.105716 17 16 0 1.296068 0.482051 -0.693325 18 8 0 2.682034 0.300930 -0.289013 19 8 0 0.542099 -0.992934 -1.073427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492561 0.000000 3 C 2.479368 1.506465 0.000000 4 C 2.836222 2.488193 1.485285 0.000000 5 C 2.405573 2.641220 2.501947 1.530543 0.000000 6 C 1.343035 2.409561 2.865224 2.473590 1.507019 7 H 4.000014 2.766970 2.133014 3.498681 4.629281 8 H 1.084001 2.224582 3.350137 3.864501 3.442656 9 H 2.179201 1.104758 2.198067 3.467809 3.745256 10 C 3.622654 2.492193 1.335953 2.503727 3.780074 11 C 4.091161 3.765045 2.506397 1.333048 2.511144 12 H 3.375719 3.749088 3.488988 2.229335 1.108185 13 H 2.160111 3.441938 3.892541 3.338621 2.241260 14 H 4.726217 4.613752 3.500082 2.129598 2.776409 15 H 4.780809 4.260267 2.810495 2.131180 3.518696 16 H 4.517039 3.496716 2.132075 2.802432 4.272697 17 S 2.694553 1.881386 2.634345 3.036821 2.684190 18 O 3.062330 2.694802 3.875720 4.316523 3.633663 19 O 2.875230 2.681196 2.888800 2.378905 1.446873 6 7 8 9 10 6 C 0.000000 7 H 4.800327 0.000000 8 H 2.157689 4.487765 0.000000 9 H 3.360122 2.491834 2.447237 0.000000 10 C 4.155583 1.079957 4.313876 2.672784 0.000000 11 C 3.573009 4.107040 5.076174 4.664603 3.027789 12 H 2.214677 5.613338 4.340070 4.852861 4.688515 13 H 1.079911 5.803324 2.598787 4.315332 5.151706 14 H 3.932213 5.187221 5.714977 5.590276 4.107977 15 H 4.466914 3.861707 5.701701 4.991959 2.827343 16 H 4.848643 1.800458 5.252972 3.753040 1.080741 17 S 3.035008 3.947922 3.487319 2.492004 3.604440 18 O 3.533717 4.995478 3.497482 2.982368 4.837286 19 O 2.398229 4.790738 3.868761 3.675022 4.091226 11 12 13 14 15 11 C 0.000000 12 H 2.704625 0.000000 13 H 4.241832 2.500330 0.000000 14 H 1.081489 2.514382 4.389633 0.000000 15 H 1.081703 3.786023 5.174595 1.803803 0.000000 16 H 2.822098 5.015129 5.786750 3.859055 2.252482 17 S 4.237321 3.582214 3.990025 4.876216 4.887248 18 O 5.573396 4.438345 4.274203 6.143638 6.280531 19 O 3.394493 2.014845 3.175263 3.707616 4.298648 16 17 18 19 16 H 0.000000 17 S 4.447151 0.000000 18 O 5.771554 1.455051 0.000000 19 O 4.688875 1.699567 2.620823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348838 0.9857442 0.8708233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0659573266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000565 0.000011 0.000454 Rot= 1.000000 0.000019 -0.000143 -0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338413419740E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059788 0.000308299 -0.000172204 2 6 -0.000039787 0.000244815 -0.000305219 3 6 -0.000208025 0.000187500 -0.000138252 4 6 -0.000152927 -0.000002277 -0.000102040 5 6 0.000081531 0.000153936 -0.000186158 6 6 0.000072815 0.000264441 -0.000155688 7 1 -0.000050001 -0.000022395 0.000031222 8 1 -0.000017837 0.000033225 -0.000018134 9 1 -0.000010684 0.000023453 -0.000035698 10 6 -0.000400199 -0.000232885 0.000328952 11 6 -0.000080703 -0.000232298 0.000404852 12 1 0.000015905 0.000010762 -0.000012229 13 1 0.000007862 0.000024883 -0.000009543 14 1 -0.000000559 -0.000019030 0.000050354 15 1 -0.000003175 -0.000046740 0.000053117 16 1 -0.000016271 -0.000041373 0.000064826 17 16 0.000931846 -0.000040830 0.000020074 18 8 -0.000043139 -0.000943606 0.000524267 19 8 -0.000026864 0.000330122 -0.000342499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943606 RMS 0.000244710 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 = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.032038437 at pt 72 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 = 0.30231 NET REACTION COORDINATE UP TO THIS POINT = 5.74622 # 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 0.477726 -0.354120 1.725931 2 6 0 0.307656 0.849209 0.858708 3 6 0 -1.095492 0.940258 0.317602 4 6 0 -1.585256 -0.355910 -0.217376 5 6 0 -0.502587 -1.437140 -0.186183 6 6 0 0.062071 -1.521843 1.208761 7 1 0 -1.409863 3.014260 0.704376 8 1 0 0.946669 -0.232022 2.695504 9 1 0 0.662920 1.782075 1.332030 10 6 0 -1.787234 2.083105 0.308456 11 6 0 -2.811004 -0.586410 -0.687877 12 1 0 -0.811853 -2.407065 -0.623947 13 1 0 0.132102 -2.486010 1.690118 14 1 0 -3.129129 -1.543609 -1.077969 15 1 0 -3.590284 0.163056 -0.719928 16 1 0 -2.788369 2.170677 -0.089157 17 16 0 1.304393 0.481694 -0.693625 18 8 0 2.683952 0.280705 -0.275471 19 8 0 0.540276 -0.985398 -1.081290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492984 0.000000 3 C 2.476655 1.506622 0.000000 4 C 2.834139 2.488651 1.485302 0.000000 5 C 2.406268 2.641152 2.501471 1.530426 0.000000 6 C 1.343060 2.409302 2.862876 2.471225 1.507277 7 H 3.994065 2.767876 2.133052 3.498348 4.629386 8 H 1.083922 2.225133 3.346503 3.861459 3.443367 9 H 2.180088 1.104755 2.197665 3.467843 3.745227 10 C 3.616538 2.492757 1.335923 2.503216 3.779829 11 C 4.086095 3.765497 2.506927 1.333027 2.510822 12 H 3.376318 3.748985 3.488773 2.229505 1.108168 13 H 2.160021 3.441765 3.889742 3.335442 2.241308 14 H 4.720820 4.613869 3.500413 2.129505 2.775849 15 H 4.774767 4.261083 2.811494 2.131201 3.518434 16 H 4.509604 3.497156 2.131952 2.801351 4.272067 17 S 2.690022 1.881035 2.644297 3.046058 2.684139 18 O 3.045661 2.693761 3.882132 4.316804 3.621188 19 O 2.878005 2.680203 2.888041 2.379178 1.446669 6 7 8 9 10 6 C 0.000000 7 H 4.795543 0.000000 8 H 2.157905 4.478413 0.000000 9 H 3.360370 2.491718 2.448706 0.000000 10 C 4.150437 1.079913 4.304885 2.672373 0.000000 11 C 3.567469 4.106872 5.068823 4.664536 3.027721 12 H 2.214991 5.613629 4.340734 4.852803 4.688536 13 H 1.079920 5.796750 2.598996 4.315847 5.144866 14 H 3.925986 5.187177 5.707144 5.589982 4.108030 15 H 4.460765 3.861637 5.692557 4.992143 2.827570 16 H 4.841932 1.800446 5.241928 3.752623 1.080758 17 S 3.029290 3.966798 3.481889 2.491136 3.623098 18 O 3.510895 5.019138 3.479617 2.987096 4.856040 19 O 2.400164 4.794675 3.872583 3.673971 4.094436 11 12 13 14 15 11 C 0.000000 12 H 2.704714 0.000000 13 H 4.233817 2.500436 0.000000 14 H 1.081483 2.514251 4.380188 0.000000 15 H 1.081667 3.786081 5.165464 1.803764 0.000000 16 H 2.821437 5.014812 5.777517 3.858729 2.251995 17 S 4.251750 3.581659 3.982934 4.889345 4.905108 18 O 5.578218 4.423370 4.246198 6.145245 6.291059 19 O 3.397800 2.014585 3.177915 3.711623 4.302447 16 17 18 19 16 H 0.000000 17 S 4.468641 0.000000 18 O 5.792496 1.455484 0.000000 19 O 4.693082 1.698975 2.616813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427876 0.9833486 0.8688246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0864699561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000449 0.000020 0.000333 Rot= 1.000000 0.000037 -0.000149 -0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339608388612E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=5.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.64D-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 0.000003908 0.000198074 -0.000135209 2 6 -0.000029652 0.000166132 -0.000208882 3 6 -0.000149682 0.000124267 -0.000086485 4 6 -0.000125778 -0.000017009 -0.000042852 5 6 0.000046174 0.000106630 -0.000122980 6 6 0.000100581 0.000172957 -0.000123520 7 1 -0.000030938 -0.000013252 0.000013094 8 1 -0.000003510 0.000021199 -0.000013549 9 1 -0.000008686 0.000014330 -0.000025651 10 6 -0.000243379 -0.000158999 0.000163108 11 6 -0.000049280 -0.000152390 0.000284936 12 1 0.000011000 0.000008445 -0.000007848 13 1 0.000013855 0.000016132 -0.000009470 14 1 0.000000175 -0.000011112 0.000034829 15 1 0.000000539 -0.000031580 0.000036024 16 1 -0.000000313 -0.000029266 0.000040046 17 16 0.000675187 -0.000069849 0.000043235 18 8 -0.000133772 -0.000619942 0.000425174 19 8 -0.000076430 0.000275232 -0.000263998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675187 RMS 0.000172773 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038740472 at pt 96 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 = 0.30269 NET REACTION COORDINATE UP TO THIS POINT = 6.04891 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478470 -0.346196 1.720274 2 6 0 0.306231 0.855691 0.850814 3 6 0 -1.099047 0.941744 0.314222 4 6 0 -1.587344 -0.356358 -0.217424 5 6 0 -0.500395 -1.433222 -0.191189 6 6 0 0.066906 -1.515389 1.203068 7 1 0 -1.423790 3.012619 0.709418 8 1 0 0.946466 -0.221915 2.689956 9 1 0 0.659270 1.790452 1.322016 10 6 0 -1.798005 2.080207 0.313576 11 6 0 -2.816153 -0.593582 -0.676457 12 1 0 -0.807135 -2.404276 -0.628132 13 1 0 0.140156 -2.479160 1.684781 14 1 0 -3.132999 -1.552959 -1.062189 15 1 0 -3.599336 0.151990 -0.702855 16 1 0 -2.802351 2.162547 -0.077008 17 16 0 1.312392 0.481346 -0.693580 18 8 0 2.684663 0.260892 -0.259960 19 8 0 0.537005 -0.976573 -1.090107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493371 0.000000 3 C 2.474738 1.506699 0.000000 4 C 2.832378 2.489141 1.485311 0.000000 5 C 2.406968 2.641125 2.500858 1.530289 0.000000 6 C 1.343094 2.409021 2.861293 2.469351 1.507493 7 H 3.990245 2.768629 2.133111 3.497970 4.629175 8 H 1.083859 2.225664 3.344001 3.858903 3.444078 9 H 2.180954 1.104738 2.197188 3.467845 3.745223 10 C 3.612280 2.493165 1.335905 2.502636 3.779255 11 C 4.081673 3.765930 2.507414 1.333026 2.510621 12 H 3.376904 3.748900 3.488423 2.229658 1.108131 13 H 2.159920 3.441557 3.888013 3.333006 2.241329 14 H 4.716045 4.614052 3.500716 2.129444 2.775533 15 H 4.769511 4.261752 2.812401 2.131237 3.518257 16 H 4.504198 3.497429 2.131823 2.800150 4.271019 17 S 2.684574 1.880864 2.653802 3.055641 2.684057 18 O 3.026082 2.691570 3.887121 4.316579 3.608233 19 O 2.880806 2.679110 2.885957 2.378887 1.446644 6 7 8 9 10 6 C 0.000000 7 H 4.792570 0.000000 8 H 2.158133 4.472456 0.000000 9 H 3.360600 2.491608 2.450177 0.000000 10 C 4.146975 1.079870 4.298729 2.671911 0.000000 11 C 3.562916 4.106581 5.062428 4.664341 3.027530 12 H 2.215256 5.613560 4.341373 4.852748 4.688200 13 H 1.079938 5.792832 2.599167 4.316326 5.140477 14 H 3.920738 5.186954 5.700202 5.589646 4.107899 15 H 4.455785 3.861439 5.684654 4.992032 2.827710 16 H 4.837194 1.800422 5.234060 3.752139 1.080763 17 S 3.022492 3.982768 3.475168 2.490573 3.639408 18 O 3.485439 5.038957 3.457808 2.990723 4.871670 19 O 2.402076 4.795484 3.876345 3.672836 4.094693 11 12 13 14 15 11 C 0.000000 12 H 2.705014 0.000000 13 H 4.227365 2.500506 0.000000 14 H 1.081474 2.514515 4.372326 0.000000 15 H 1.081641 3.786352 5.158251 1.803730 0.000000 16 H 2.820598 5.014030 5.771282 3.858095 2.251490 17 S 4.266222 3.580990 3.974334 4.902628 4.922766 18 O 5.582345 4.408098 4.214786 6.146448 6.300529 19 O 3.400215 2.014564 3.180450 3.715095 4.304989 16 17 18 19 16 H 0.000000 17 S 4.487506 0.000000 18 O 5.810086 1.455938 0.000000 19 O 4.693799 1.698231 2.613982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508104 0.9813975 0.8670463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1244305025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000349 0.000008 0.000235 Rot= 1.000000 0.000057 -0.000151 -0.000166 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340375763364E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010778 0.000094120 -0.000081412 2 6 -0.000016262 0.000088293 -0.000112300 3 6 -0.000086990 0.000066113 -0.000051856 4 6 -0.000104456 -0.000025302 -0.000020493 5 6 0.000024933 0.000067466 -0.000081620 6 6 0.000075302 0.000090458 -0.000084902 7 1 -0.000015348 -0.000006191 0.000000669 8 1 0.000000010 0.000009983 -0.000008127 9 1 -0.000006053 0.000006051 -0.000014296 10 6 -0.000112154 -0.000082535 0.000037651 11 6 -0.000007037 -0.000087718 0.000203650 12 1 0.000007435 0.000006875 -0.000005993 13 1 0.000010976 0.000009712 -0.000008703 14 1 0.000002181 -0.000004195 0.000024459 15 1 0.000007014 -0.000022217 0.000025241 16 1 0.000008110 -0.000016200 0.000017991 17 16 0.000445952 -0.000051517 0.000076057 18 8 -0.000186266 -0.000337490 0.000243228 19 8 -0.000058124 0.000194295 -0.000159245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445952 RMS 0.000106865 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056160412 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30262 NET REACTION COORDINATE UP TO THIS POINT = 6.35154 # 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 0.479208 -0.340616 1.714763 2 6 0 0.304433 0.860906 0.844740 3 6 0 -1.101988 0.942923 0.310416 4 6 0 -1.589794 -0.357403 -0.216276 5 6 0 -0.498175 -1.429497 -0.197163 6 6 0 0.072319 -1.510823 1.196046 7 1 0 -1.433172 3.012773 0.706039 8 1 0 0.946446 -0.215293 2.684624 9 1 0 0.654869 1.796977 1.315197 10 6 0 -1.805310 2.078672 0.312336 11 6 0 -2.822499 -0.601660 -0.661015 12 1 0 -0.802150 -2.401125 -0.634634 13 1 0 0.149540 -2.474812 1.676735 14 1 0 -3.138700 -1.563302 -1.041575 15 1 0 -3.609748 0.139831 -0.679927 16 1 0 -2.811473 2.156844 -0.074393 17 16 0 1.319811 0.481949 -0.692433 18 8 0 2.684527 0.242511 -0.243986 19 8 0 0.533220 -0.966138 -1.099605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493701 0.000000 3 C 2.473832 1.506735 0.000000 4 C 2.830188 2.489604 1.485330 0.000000 5 C 2.407572 2.641153 2.500121 1.530158 0.000000 6 C 1.343135 2.408815 2.860805 2.467316 1.507683 7 H 3.989980 2.769303 2.133186 3.497611 4.628581 8 H 1.083812 2.226109 3.342815 3.855896 3.444695 9 H 2.181700 1.104701 2.196712 3.467748 3.745248 10 C 3.610926 2.493477 1.335886 2.502066 3.778286 11 C 4.075995 3.766179 2.507902 1.333048 2.510569 12 H 3.377461 3.748855 3.487933 2.229845 1.108080 13 H 2.159842 3.441398 3.887681 3.330495 2.241365 14 H 4.709737 4.614123 3.501034 2.129418 2.775483 15 H 4.762870 4.262085 2.813289 2.131297 3.518201 16 H 4.501885 3.497589 2.131671 2.798940 4.269457 17 S 2.679145 1.880825 2.661449 3.065459 2.684026 18 O 3.006687 2.689346 3.890454 4.316305 3.595469 19 O 2.883551 2.677856 2.882114 2.378659 1.446679 6 7 8 9 10 6 C 0.000000 7 H 4.792654 0.000000 8 H 2.158324 4.471890 0.000000 9 H 3.360819 2.491816 2.451444 0.000000 10 C 4.146192 1.079831 4.296766 2.671623 0.000000 11 C 3.557418 4.106482 5.054456 4.663793 3.027583 12 H 2.215563 5.613010 4.341995 4.852711 4.687394 13 H 1.079954 5.793170 2.599293 4.316740 5.139771 14 H 3.914121 5.186853 5.691231 5.589009 4.107916 15 H 4.449893 3.861630 5.674964 4.991354 2.828371 16 H 4.835499 1.800390 5.230790 3.751799 1.080756 17 S 3.015581 3.992457 3.468439 2.490387 3.650406 18 O 3.459986 5.052954 3.436170 2.994483 4.882583 19 O 2.403981 4.791533 3.880067 3.671632 4.090620 11 12 13 14 15 11 C 0.000000 12 H 2.705658 0.000000 13 H 4.219810 2.500714 0.000000 14 H 1.081464 2.515356 4.362635 0.000000 15 H 1.081631 3.786966 5.149996 1.803701 0.000000 16 H 2.820211 5.012617 5.769427 3.857720 2.252167 17 S 4.281814 3.580248 3.965467 4.917649 4.941432 18 O 5.586938 4.392987 4.183201 6.148747 6.310189 19 O 3.403830 2.014596 3.182982 3.720614 4.308536 16 17 18 19 16 H 0.000000 17 S 4.500528 0.000000 18 O 5.822324 1.456326 0.000000 19 O 4.689462 1.697490 2.611712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586239 0.9800215 0.8654199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1735056903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000272 -0.000056 0.000141 Rot= 1.000000 0.000088 -0.000152 -0.000143 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340756341980E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-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 -0.000004182 0.000004854 -0.000028862 2 6 0.000000107 0.000018422 -0.000030891 3 6 -0.000028667 0.000006518 -0.000028817 4 6 -0.000119582 -0.000035083 -0.000029381 5 6 0.000001548 0.000035615 -0.000050692 6 6 0.000027128 0.000024218 -0.000040939 7 1 -0.000003628 -0.000001636 -0.000006417 8 1 -0.000000570 0.000000666 -0.000002609 9 1 -0.000002570 -0.000000210 -0.000003740 10 6 -0.000016423 -0.000010249 -0.000039909 11 6 0.000064652 -0.000021015 0.000143891 12 1 0.000003374 0.000006080 -0.000004508 13 1 0.000004078 0.000005065 -0.000006461 14 1 0.000007314 0.000004359 0.000017363 15 1 0.000021374 -0.000018112 0.000017697 16 1 0.000006793 -0.000003428 0.000000203 17 16 0.000239991 -0.000029615 0.000089232 18 8 -0.000184652 -0.000086720 0.000052773 19 8 -0.000016085 0.000100270 -0.000047932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239991 RMS 0.000056133 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 = 0.000000047 at pt 39 Maximum DWI gradient std dev = 0.123328522 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29898 NET REACTION COORDINATE UP TO THIS POINT = 6.65052 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000721 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 0.520050 -0.369688 1.748065 2 6 0 0.143148 0.824477 1.166639 3 6 0 -1.104038 0.915446 0.378915 4 6 0 -1.612772 -0.375001 -0.159779 5 6 0 -0.750574 -1.560521 0.089682 6 6 0 0.065769 -1.599598 1.201286 7 1 0 -1.366362 3.023629 0.595556 8 1 0 1.263856 -0.389475 2.547485 9 1 0 0.565439 1.766514 1.521921 10 6 0 -1.726994 2.089088 0.193634 11 6 0 -2.782896 -0.509344 -0.799471 12 1 0 -0.951875 -2.455363 -0.501293 13 1 0 0.475796 -2.535557 1.569061 14 1 0 -3.141853 -1.450388 -1.191612 15 1 0 -3.465874 0.309955 -0.974775 16 1 0 -2.646067 2.197365 -0.362045 17 16 0 1.350444 0.372872 -0.776611 18 8 0 2.708141 0.490982 -0.349665 19 8 0 0.614330 -0.826720 -1.165015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380631 0.000000 3 C 2.482700 1.477923 0.000000 4 C 2.861613 2.506270 1.488037 0.000000 5 C 2.404745 2.765283 2.517737 1.486968 0.000000 6 C 1.420569 2.425557 2.893128 2.483876 1.379712 7 H 4.049867 2.727824 2.135458 3.490262 4.652905 8 H 1.092114 2.153231 3.465896 3.950251 3.386749 9 H 2.148619 1.091782 2.194979 3.486948 3.853876 10 C 3.675737 2.458335 1.341581 2.491923 3.779397 11 C 4.173595 3.769138 2.497436 1.340315 2.454771 12 H 3.402383 3.839065 3.487158 2.209372 1.091108 13 H 2.173704 3.400357 3.977656 3.466845 2.154819 14 H 4.818625 4.639784 3.495199 2.135234 2.715154 15 H 4.874768 4.227934 2.788793 2.137141 3.464766 16 H 4.589839 3.464306 2.137801 2.779509 4.233043 17 S 2.759518 2.331894 2.766606 3.117763 2.983747 18 O 3.151026 2.998264 3.904319 4.410927 4.045293 19 O 2.950220 2.895699 2.893380 2.484860 1.993913 6 7 8 9 10 6 C 0.000000 7 H 4.877718 0.000000 8 H 2.170728 4.730471 0.000000 9 H 3.418068 2.484017 2.487541 0.000000 10 C 4.223241 1.079335 4.541924 2.669017 0.000000 11 C 3.647818 4.053957 5.252874 4.666877 2.975405 12 H 2.160256 5.603055 4.297953 4.921370 4.662163 13 H 1.086002 5.936818 2.486769 4.303264 5.303907 14 H 4.004630 5.134507 5.875088 5.608541 4.055690 15 H 4.566633 3.773316 5.938507 4.960498 2.748489 16 H 4.920873 1.799266 5.517663 3.748164 1.079443 17 S 3.074590 4.036135 3.411493 2.800307 3.654778 18 O 3.709191 4.889715 3.354794 3.117850 4.745476 19 O 2.549046 4.674177 3.794169 3.734552 3.978650 11 12 13 14 15 11 C 0.000000 12 H 2.688594 0.000000 13 H 4.509386 2.516156 0.000000 14 H 1.080828 2.506495 4.678279 0.000000 15 H 1.080945 3.767142 5.486785 1.803002 0.000000 16 H 2.745239 4.953539 5.989637 3.773604 2.147052 17 S 4.226503 3.657237 3.837466 4.865926 4.820803 18 O 5.599506 4.701027 4.221944 6.220951 6.208220 19 O 3.431544 2.354995 3.227148 3.807700 4.239845 16 17 18 19 16 H 0.000000 17 S 4.412793 0.000000 18 O 5.619559 1.428137 0.000000 19 O 4.518853 1.460049 2.604838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5526160 0.9381821 0.8570696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4297323647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= 0.008353 0.000047 -0.007847 Rot= 0.999999 -0.000731 0.000755 0.000752 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.613040983274E-02 A.U. after 18 cycles NFock= 17 Conv=0.70D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-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 0.000087340 0.000096296 0.000273861 2 6 -0.001686706 0.000424395 0.002335670 3 6 -0.000139567 -0.000162448 0.000256987 4 6 -0.000318860 -0.000325891 0.000446383 5 6 -0.002881433 -0.001157657 0.002438063 6 6 -0.000148888 -0.000298011 0.000268241 7 1 -0.000008621 -0.000008888 0.000008085 8 1 0.000063605 -0.000024216 -0.000133842 9 1 -0.000124141 0.000025303 0.000150007 10 6 0.000113696 -0.000096739 -0.000171191 11 6 0.000076920 0.000219726 -0.000197616 12 1 -0.000300640 -0.000131319 0.000244287 13 1 0.000104449 0.000077546 -0.000093409 14 1 -0.000030338 0.000016538 0.000031844 15 1 0.000074256 0.000032151 -0.000117879 16 1 0.000045099 0.000000175 -0.000072406 17 16 0.002389913 -0.000216605 -0.002284387 18 8 0.000281042 0.000502483 -0.000137840 19 8 0.002402873 0.001027161 -0.003244858 ------------------------------------------------------------------- Cartesian Forces: Max 0.003244858 RMS 0.000973110 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 = 0.000007006 at pt 16 Maximum DWI gradient std dev = 0.046350939 at pt 20 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 = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.30311 # 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 0.520312 -0.366356 1.749361 2 6 0 0.132313 0.825232 1.183420 3 6 0 -1.105324 0.914177 0.380801 4 6 0 -1.614548 -0.376732 -0.156628 5 6 0 -0.768859 -1.568787 0.108496 6 6 0 0.062985 -1.602114 1.200585 7 1 0 -1.366854 3.022992 0.595565 8 1 0 1.272533 -0.391776 2.540616 9 1 0 0.556770 1.768575 1.532574 10 6 0 -1.726345 2.088541 0.192280 11 6 0 -2.782810 -0.507816 -0.801097 12 1 0 -0.971159 -2.462022 -0.484097 13 1 0 0.486724 -2.534103 1.563815 14 1 0 -3.144345 -1.449160 -1.190131 15 1 0 -3.460874 0.313595 -0.984153 16 1 0 -2.642657 2.197392 -0.368068 17 16 0 1.355855 0.371411 -0.782858 18 8 0 2.709857 0.493612 -0.350250 19 8 0 0.627466 -0.819819 -1.180751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375033 0.000000 3 C 2.481011 1.477787 0.000000 4 C 2.861911 2.508380 1.488148 0.000000 5 C 2.408369 2.774689 2.520411 1.485421 0.000000 6 C 1.427376 2.428396 2.892873 2.481473 1.373220 7 H 4.047261 2.724559 2.135795 3.490741 4.656100 8 H 1.092047 2.150160 3.467639 3.951024 3.386420 9 H 2.146219 1.091773 2.195253 3.488605 3.863066 10 C 3.674029 2.456200 1.341766 2.492349 3.781514 11 C 4.175580 3.770049 2.496580 1.340657 2.451330 12 H 3.406558 3.847636 3.487803 2.206721 1.090853 13 H 2.175933 3.399329 3.978036 3.468359 2.150878 14 H 4.821079 4.641454 3.494396 2.135067 2.709923 15 H 4.876913 4.227427 2.787905 2.137819 3.461819 16 H 4.589192 3.462715 2.137952 2.779897 4.233478 17 S 2.766689 2.359928 2.775986 3.126527 3.012190 18 O 3.153096 3.017590 3.907289 4.415367 4.070061 19 O 2.966930 2.922444 2.906501 2.504352 2.042752 6 7 8 9 10 6 C 0.000000 7 H 4.878739 0.000000 8 H 2.173386 4.733944 0.000000 9 H 3.422803 2.480298 2.489092 0.000000 10 C 4.223661 1.079385 4.545319 2.666717 0.000000 11 C 3.647296 4.052432 5.256075 4.666988 2.973884 12 H 2.155701 5.604250 4.297552 4.929450 4.662125 13 H 1.086321 5.937555 2.482177 4.303361 5.305433 14 H 4.003235 5.133063 5.877530 5.609385 4.054271 15 H 4.567341 3.771109 5.943626 4.959067 2.746455 16 H 4.921119 1.799411 5.522042 3.746019 1.079568 17 S 3.082265 4.042782 3.410993 2.819899 3.660517 18 O 3.715250 4.889980 3.347673 3.131507 4.745316 19 O 2.569316 4.679723 3.801040 3.750589 3.985498 11 12 13 14 15 11 C 0.000000 12 H 2.683559 0.000000 13 H 4.515363 2.514868 0.000000 14 H 1.080825 2.499423 4.684654 0.000000 15 H 1.080739 3.762019 5.494093 1.802755 0.000000 16 H 2.743229 4.951515 5.992682 3.771580 2.144231 17 S 4.231066 3.678667 3.834615 4.871566 4.821280 18 O 5.601385 4.722664 4.215806 6.225066 6.205817 19 O 3.445499 2.395362 3.239016 3.823967 4.247094 16 17 18 19 16 H 0.000000 17 S 4.415241 0.000000 18 O 5.617169 1.426676 0.000000 19 O 4.523021 1.451860 2.598304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5454091 0.9334056 0.8547655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0346706476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000029 -0.000018 0.000015 Rot= 1.000000 0.000031 -0.000008 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.535143345797E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.84D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085494 0.000314212 0.000365192 2 6 -0.002615804 0.000397257 0.003764472 3 6 -0.000333968 -0.000295449 0.000543479 4 6 -0.000554176 -0.000471540 0.000812498 5 6 -0.004335005 -0.001795951 0.004083754 6 6 -0.000384060 -0.000431681 0.000221424 7 1 -0.000011369 -0.000015002 0.000001390 8 1 0.000130366 -0.000039376 -0.000162602 9 1 -0.000202722 0.000041256 0.000248752 10 6 0.000169632 -0.000154279 -0.000344573 11 6 0.000062511 0.000390592 -0.000385103 12 1 -0.000451738 -0.000182399 0.000383560 13 1 0.000176823 0.000073016 -0.000118309 14 1 -0.000052491 0.000031182 0.000034578 15 1 0.000121572 0.000061129 -0.000195121 16 1 0.000080710 0.000000321 -0.000126348 17 16 0.003684147 -0.000597439 -0.003853073 18 8 0.000549340 0.000874592 -0.000170386 19 8 0.003880740 0.001799558 -0.005103585 ------------------------------------------------------------------- Cartesian Forces: Max 0.005103585 RMS 0.001553346 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 = 0.000004739 at pt 14 Maximum DWI gradient std dev = 0.026324559 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 = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.60622 # 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 0.520631 -0.363736 1.750823 2 6 0 0.121346 0.825913 1.199944 3 6 0 -1.107054 0.912755 0.383362 4 6 0 -1.616916 -0.378565 -0.152841 5 6 0 -0.786760 -1.576493 0.126841 6 6 0 0.060574 -1.604341 1.200495 7 1 0 -1.367309 3.022311 0.595229 8 1 0 1.280584 -0.393852 2.534400 9 1 0 0.546557 1.770378 1.545072 10 6 0 -1.725656 2.087924 0.190653 11 6 0 -2.782772 -0.506088 -0.802977 12 1 0 -0.992623 -2.469495 -0.464612 13 1 0 0.496474 -2.532843 1.559161 14 1 0 -3.147117 -1.447608 -1.188951 15 1 0 -3.455292 0.317709 -0.994517 16 1 0 -2.638720 2.197447 -0.375037 17 16 0 1.361644 0.370190 -0.789300 18 8 0 2.711886 0.496571 -0.350689 19 8 0 0.640101 -0.813663 -1.197046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370460 0.000000 3 C 2.479665 1.477604 0.000000 4 C 2.862388 2.510448 1.488281 0.000000 5 C 2.411923 2.783480 2.522845 1.484053 0.000000 6 C 1.433044 2.431014 2.892548 2.479519 1.368022 7 H 4.045372 2.721386 2.136082 3.491113 4.658908 8 H 1.091983 2.147657 3.469150 3.951835 3.386575 9 H 2.144166 1.091756 2.195339 3.490197 3.871777 10 C 3.672952 2.454131 1.341949 2.492665 3.783325 11 C 4.177875 3.770918 2.495706 1.340955 2.448345 12 H 3.410618 3.856344 3.488807 2.204299 1.090710 13 H 2.177692 3.398676 3.978184 3.469622 2.147751 14 H 4.823839 4.643120 3.493614 2.134922 2.705403 15 H 4.879470 4.226851 2.786908 2.138421 3.459264 16 H 4.589166 3.461161 2.138131 2.780161 4.233706 17 S 2.774558 2.388119 2.786391 3.136484 3.040482 18 O 3.155642 3.037076 3.911054 4.420807 4.094650 19 O 2.984399 2.950064 2.920747 2.524639 2.090579 6 7 8 9 10 6 C 0.000000 7 H 4.879663 0.000000 8 H 2.175549 4.737288 0.000000 9 H 3.426900 2.476373 2.490273 0.000000 10 C 4.224124 1.079432 4.548609 2.664252 0.000000 11 C 3.647558 4.050694 5.259425 4.666911 2.972153 12 H 2.151812 5.605675 4.297655 4.938059 4.662272 13 H 1.086630 5.938231 2.478144 4.303535 5.306803 14 H 4.002911 5.131392 5.880330 5.610128 4.052634 15 H 4.568771 3.768533 5.948790 4.957273 2.744072 16 H 4.921594 1.799529 5.526355 3.743688 1.079670 17 S 3.090444 4.049425 3.411351 2.841511 3.666379 18 O 3.721487 4.890190 3.341440 3.147244 4.745233 19 O 2.590218 4.685792 3.809219 3.768983 3.992709 11 12 13 14 15 11 C 0.000000 12 H 2.678450 0.000000 13 H 4.521160 2.513380 0.000000 14 H 1.080825 2.492141 4.691013 0.000000 15 H 1.080561 3.756867 5.501216 1.802531 0.000000 16 H 2.740983 4.949547 5.995516 3.769264 2.141019 17 S 4.236063 3.702946 3.832935 4.877810 4.821591 18 O 5.603674 4.746990 4.211049 6.229802 6.203273 19 O 3.459184 2.438038 3.251597 3.839918 4.253619 16 17 18 19 16 H 0.000000 17 S 4.417396 0.000000 18 O 5.614495 1.425309 0.000000 19 O 4.526937 1.445126 2.593324 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5379035 0.9283592 0.8523129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6184573265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 0.000002 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430854230541E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099558 0.000309326 0.000462575 2 6 -0.003122226 0.000329871 0.004450236 3 6 -0.000550834 -0.000404751 0.000859054 4 6 -0.000836494 -0.000564616 0.001171832 5 6 -0.004965528 -0.001982503 0.004832157 6 6 -0.000433325 -0.000464118 0.000315159 7 1 -0.000011521 -0.000018681 -0.000010993 8 1 0.000151105 -0.000041458 -0.000161522 9 1 -0.000275258 0.000041992 0.000335509 10 6 0.000205273 -0.000200212 -0.000499160 11 6 0.000038771 0.000527636 -0.000552517 12 1 -0.000566856 -0.000213763 0.000505574 13 1 0.000186967 0.000064770 -0.000117463 14 1 -0.000069217 0.000045424 0.000028018 15 1 0.000157563 0.000085676 -0.000255659 16 1 0.000110075 0.000000579 -0.000172978 17 16 0.004613609 -0.000633454 -0.004806721 18 8 0.000801929 0.001175995 -0.000135290 19 8 0.004466410 0.001942287 -0.006247810 ------------------------------------------------------------------- Cartesian Forces: Max 0.006247810 RMS 0.001861851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003332 at pt 67 Maximum DWI gradient std dev = 0.014774595 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.90936 # 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 0.520993 -0.361802 1.752486 2 6 0 0.110284 0.826379 1.216149 3 6 0 -1.109340 0.911154 0.386730 4 6 0 -1.620001 -0.380479 -0.148292 5 6 0 -0.804063 -1.583492 0.144677 6 6 0 0.058526 -1.606294 1.201006 7 1 0 -1.367652 3.021620 0.594342 8 1 0 1.287901 -0.395670 2.529007 9 1 0 0.534739 1.771825 1.559424 10 6 0 -1.724927 2.087233 0.188712 11 6 0 -2.782797 -0.504136 -0.805178 12 1 0 -1.015999 -2.477555 -0.442907 13 1 0 0.504846 -2.531858 1.555241 14 1 0 -3.150108 -1.445658 -1.188318 15 1 0 -3.449117 0.322325 -1.005910 16 1 0 -2.634230 2.197502 -0.383018 17 16 0 1.367835 0.369168 -0.795992 18 8 0 2.714259 0.499904 -0.350961 19 8 0 0.652166 -0.808250 -1.213851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366790 0.000000 3 C 2.478647 1.477364 0.000000 4 C 2.863068 2.512388 1.488401 0.000000 5 C 2.415232 2.791337 2.524885 1.482844 0.000000 6 C 1.437625 2.433271 2.892145 2.478040 1.363969 7 H 4.044233 2.718459 2.136327 3.491341 4.661211 8 H 1.091916 2.145643 3.470432 3.952727 3.387072 9 H 2.142388 1.091727 2.195214 3.491649 3.879698 10 C 3.672508 2.452219 1.342133 2.492827 3.784727 11 C 4.180542 3.771730 2.494824 1.341225 2.445940 12 H 3.414455 3.864837 3.490037 2.202122 1.090651 13 H 2.179061 3.398296 3.978107 3.470652 2.145304 14 H 4.827012 4.644757 3.492860 2.134827 2.701814 15 H 4.882473 4.226221 2.785807 2.138950 3.457210 16 H 4.589754 3.459720 2.138339 2.780242 4.233662 17 S 2.783199 2.416442 2.798031 3.147802 3.068368 18 O 3.158709 3.056650 3.915766 4.427411 4.118833 19 O 3.002611 2.978347 2.936173 2.545810 2.137101 6 7 8 9 10 6 C 0.000000 7 H 4.880534 0.000000 8 H 2.177282 4.740544 0.000000 9 H 3.430296 2.472339 2.491060 0.000000 10 C 4.224641 1.079472 4.551804 2.661658 0.000000 11 C 3.648649 4.048734 5.262996 4.666625 2.970202 12 H 2.148523 5.607180 4.298194 4.946852 4.662490 13 H 1.086899 5.938912 2.474811 4.303789 5.308040 14 H 4.003749 5.129483 5.883612 5.610738 4.050761 15 H 4.570952 3.765567 5.954031 4.955108 2.741323 16 H 4.922289 1.799617 5.530600 3.741209 1.079753 17 S 3.099152 4.056035 3.412768 2.865218 3.672406 18 O 3.727948 4.890260 3.336280 3.165069 4.745233 19 O 2.611670 4.692242 3.818817 3.789674 4.000198 11 12 13 14 15 11 C 0.000000 12 H 2.673424 0.000000 13 H 4.526789 2.511675 0.000000 14 H 1.080822 2.484928 4.697406 0.000000 15 H 1.080423 3.751847 5.508145 1.802343 0.000000 16 H 2.738456 4.947566 5.998123 3.766596 2.137364 17 S 4.241520 3.729768 3.832623 4.884601 4.821751 18 O 5.606429 4.773735 4.207932 6.235157 6.200621 19 O 3.472531 2.482682 3.265026 3.855416 4.259338 16 17 18 19 16 H 0.000000 17 S 4.419262 0.000000 18 O 5.611524 1.424079 0.000000 19 O 4.530478 1.439827 2.589995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5301433 0.9230360 0.8497204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1824588726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 0.000015 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.314084324162E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.96D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.35D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105511 0.000234389 0.000526671 2 6 -0.003309818 0.000210991 0.004654213 3 6 -0.000759882 -0.000479169 0.001146456 4 6 -0.001090634 -0.000606176 0.001459681 5 6 -0.005052016 -0.001921984 0.005060289 6 6 -0.000428389 -0.000442728 0.000412862 7 1 -0.000008196 -0.000019535 -0.000028048 8 1 0.000149994 -0.000038219 -0.000144443 9 1 -0.000325607 0.000034384 0.000394446 10 6 0.000228061 -0.000234366 -0.000623282 11 6 0.000018708 0.000624287 -0.000682438 12 1 -0.000628373 -0.000219764 0.000587595 13 1 0.000170114 0.000051551 -0.000102415 14 1 -0.000077035 0.000058345 0.000011966 15 1 0.000182466 0.000100025 -0.000291481 16 1 0.000131377 -0.000000818 -0.000205504 17 16 0.005143560 -0.000614472 -0.005319469 18 8 0.000978794 0.001391509 -0.000080275 19 8 0.004571363 0.001871751 -0.006776823 ------------------------------------------------------------------- Cartesian Forces: Max 0.006776823 RMS 0.001987823 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 = 0.000002199 at pt 45 Maximum DWI gradient std dev = 0.010095026 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.21253 # 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 0.521370 -0.360445 1.754311 2 6 0 0.099215 0.826555 1.231980 3 6 0 -1.112196 0.909389 0.390898 4 6 0 -1.623777 -0.382446 -0.143015 5 6 0 -0.820700 -1.589794 0.162054 6 6 0 0.056740 -1.608021 1.202021 7 1 0 -1.367797 3.020957 0.592775 8 1 0 1.294536 -0.397267 2.524368 9 1 0 0.521623 1.772876 1.575260 10 6 0 -1.724150 2.086474 0.186473 11 6 0 -2.782861 -0.501992 -0.807684 12 1 0 -1.040693 -2.485887 -0.419441 13 1 0 0.511907 -2.531153 1.552037 14 1 0 -3.153161 -1.443308 -1.188424 15 1 0 -3.442438 0.327334 -1.018071 16 1 0 -2.629256 2.197505 -0.391857 17 16 0 1.374369 0.368256 -0.802919 18 8 0 2.716903 0.503593 -0.351086 19 8 0 0.663731 -0.803390 -1.231000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363822 0.000000 3 C 2.477884 1.477091 0.000000 4 C 2.863911 2.514159 1.488494 0.000000 5 C 2.418209 2.798165 2.526511 1.481786 0.000000 6 C 1.441302 2.435130 2.891658 2.476953 1.360796 7 H 4.043760 2.715899 2.136541 3.491427 4.663032 8 H 1.091847 2.144015 3.471514 3.953695 3.387754 9 H 2.140821 1.091693 2.194923 3.492939 3.886712 10 C 3.672585 2.450539 1.342313 2.492830 3.785732 11 C 4.183515 3.772483 2.493936 1.341474 2.444132 12 H 3.418003 3.872835 3.491369 2.200197 1.090649 13 H 2.180133 3.398081 3.977849 3.471497 2.143374 14 H 4.830575 4.646351 3.492131 2.134789 2.699189 15 H 4.885787 4.225548 2.784602 2.139401 3.455660 16 H 4.590816 3.458454 2.138556 2.780118 4.233359 17 S 2.792496 2.444764 2.810877 3.160365 3.095717 18 O 3.162218 3.076150 3.921379 4.435072 4.142490 19 O 3.021349 3.006937 2.952640 2.567801 2.182331 6 7 8 9 10 6 C 0.000000 7 H 4.881385 0.000000 8 H 2.178684 4.743767 0.000000 9 H 3.433058 2.468378 2.491530 0.000000 10 C 4.225186 1.079503 4.554908 2.659054 0.000000 11 C 3.650417 4.046587 5.266755 4.666161 2.968059 12 H 2.145728 5.608646 4.299028 4.955474 4.662695 13 H 1.087135 5.939646 2.472126 4.304103 5.309161 14 H 4.005599 5.127363 5.887363 5.611223 4.048675 15 H 4.573691 3.762256 5.959266 4.952649 2.738250 16 H 4.923114 1.799681 5.534741 3.738703 1.079820 17 S 3.108311 4.062543 3.415149 2.890652 3.678585 18 O 3.734638 4.890068 3.332104 3.184516 4.745254 19 O 2.633526 4.698818 3.829575 3.812143 4.007807 11 12 13 14 15 11 C 0.000000 12 H 2.668655 0.000000 13 H 4.532248 2.509849 0.000000 14 H 1.080814 2.478070 4.703856 0.000000 15 H 1.080318 3.747125 5.514821 1.802185 0.000000 16 H 2.735652 4.945549 6.000487 3.763577 2.133295 17 S 4.247342 3.758419 3.833566 4.891719 4.821784 18 O 5.609553 4.802207 4.206373 6.240931 6.197856 19 O 3.485547 2.528732 3.279255 3.870398 4.264329 16 17 18 19 16 H 0.000000 17 S 4.420875 0.000000 18 O 5.608246 1.422978 0.000000 19 O 4.533575 1.435623 2.588043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5222429 0.9174967 0.8470237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7334313068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000163 -0.000027 0.000096 Rot= 1.000000 0.000055 0.000026 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193711493671E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.32D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100395 0.000140755 0.000561087 2 6 -0.003294887 0.000080437 0.004570431 3 6 -0.000936561 -0.000520510 0.001376485 4 6 -0.001290833 -0.000611643 0.001664527 5 6 -0.004847431 -0.001746527 0.004988447 6 6 -0.000408204 -0.000401668 0.000495738 7 1 -0.000001972 -0.000018411 -0.000046886 8 1 0.000138580 -0.000033326 -0.000123125 9 1 -0.000353122 0.000022246 0.000424798 10 6 0.000243917 -0.000257037 -0.000710280 11 6 0.000010069 0.000679041 -0.000770599 12 1 -0.000645222 -0.000207175 0.000630896 13 1 0.000142619 0.000038229 -0.000082878 14 1 -0.000076507 0.000068176 -0.000009319 15 1 0.000196359 0.000105831 -0.000305732 16 1 0.000144494 -0.000003588 -0.000223441 17 16 0.005377957 -0.000592011 -0.005523717 18 8 0.001075722 0.001529317 -0.000027755 19 8 0.004424627 0.001727863 -0.006888676 ------------------------------------------------------------------- Cartesian Forces: Max 0.006888676 RMS 0.002001725 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= -0.0004023983 Current lowest Hessian eigenvalue = 0.0000626567 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001369 at pt 45 Maximum DWI gradient std dev = 0.007785264 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.51571 # 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 0.521730 -0.359560 1.756267 2 6 0 0.088208 0.826413 1.247407 3 6 0 -1.115604 0.907488 0.395816 4 6 0 -1.628192 -0.384438 -0.137072 5 6 0 -0.836687 -1.595451 0.179028 6 6 0 0.055111 -1.609572 1.203461 7 1 0 -1.367657 3.020356 0.590447 8 1 0 1.300575 -0.398687 2.520368 9 1 0 0.507553 1.773515 1.592172 10 6 0 -1.723313 2.085656 0.183969 11 6 0 -2.782933 -0.499703 -0.810465 12 1 0 -1.066142 -2.494216 -0.394697 13 1 0 0.517784 -2.530715 1.549488 14 1 0 -3.156111 -1.440596 -1.189395 15 1 0 -3.435366 0.332605 -1.030729 16 1 0 -2.623890 2.197419 -0.401355 17 16 0 1.381193 0.367392 -0.810059 18 8 0 2.719745 0.507609 -0.351093 19 8 0 0.674882 -0.798924 -1.248371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361400 0.000000 3 C 2.477317 1.476802 0.000000 4 C 2.864875 2.515745 1.488553 0.000000 5 C 2.420827 2.803978 2.527746 1.480862 0.000000 6 C 1.444249 2.436606 2.891099 2.476184 1.358295 7 H 4.043853 2.713766 2.136731 3.491387 4.664426 8 H 1.091779 2.142693 3.472425 3.954727 3.388511 9 H 2.139424 1.091657 2.194518 3.494059 3.892799 10 C 3.673067 2.449123 1.342486 2.492685 3.786381 11 C 4.186710 3.773178 2.493048 1.341704 2.442874 12 H 3.421219 3.880155 3.492699 2.198507 1.090682 13 H 2.180983 3.397955 3.977457 3.472204 2.141838 14 H 4.834468 4.647897 3.491428 2.134805 2.697461 15 H 4.889278 4.224846 2.783310 2.139778 3.454569 16 H 4.592210 3.457391 2.138768 2.779792 4.232824 17 S 2.802350 2.472990 2.824859 3.174044 3.122505 18 O 3.166104 3.095452 3.927808 4.443659 4.165584 19 O 3.040452 3.035592 2.970023 2.590547 2.226379 6 7 8 9 10 6 C 0.000000 7 H 4.882242 0.000000 8 H 2.179832 4.746990 0.000000 9 H 3.435269 2.464646 2.491765 0.000000 10 C 4.225738 1.079527 4.557918 2.656545 0.000000 11 C 3.652697 4.044301 5.270644 4.665563 2.965768 12 H 2.143342 5.609984 4.300023 4.963637 4.662827 13 H 1.087339 5.940458 2.470003 4.304454 5.310183 14 H 4.008274 5.125085 5.891517 5.611601 4.046418 15 H 4.576798 3.758675 5.964412 4.949994 2.734924 16 H 4.923988 1.799727 5.538741 3.736279 1.079877 17 S 3.117875 4.068883 3.418351 2.917386 3.684899 18 O 3.741572 4.889504 3.328769 3.205087 4.745238 19 O 2.655701 4.705329 3.841234 3.835900 4.015438 11 12 13 14 15 11 C 0.000000 12 H 2.664266 0.000000 13 H 4.537523 2.507989 0.000000 14 H 1.080801 2.471767 4.710345 0.000000 15 H 1.080242 3.742816 5.521188 1.802054 0.000000 16 H 2.732605 4.943486 6.002595 3.760242 2.128881 17 S 4.253445 3.788241 3.835618 4.898964 4.821736 18 O 5.612946 4.831748 4.206216 6.246914 6.194991 19 O 3.498253 2.575643 3.294206 3.884808 4.268707 16 17 18 19 16 H 0.000000 17 S 4.422298 0.000000 18 O 5.604678 1.421982 0.000000 19 O 4.536233 1.432231 2.587199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142836 0.9117961 0.8442493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2766624320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000187 -0.000027 0.000108 Rot= 1.000000 0.000061 0.000037 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750370208380E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082870 0.000056015 0.000571622 2 6 -0.003159537 -0.000038421 0.004329978 3 6 -0.001068973 -0.000533016 0.001536724 4 6 -0.001429457 -0.000593201 0.001788707 5 6 -0.004510994 -0.001535768 0.004760284 6 6 -0.000395540 -0.000359008 0.000556538 7 1 0.000006107 -0.000016293 -0.000064570 8 1 0.000123555 -0.000028519 -0.000103253 9 1 -0.000360843 0.000008962 0.000431159 10 6 0.000255884 -0.000269404 -0.000758072 11 6 0.000013763 0.000694801 -0.000817349 12 1 -0.000629907 -0.000183840 0.000641935 13 1 0.000113588 0.000026684 -0.000063850 14 1 -0.000069542 0.000074007 -0.000031360 15 1 0.000201000 0.000104758 -0.000303387 16 1 0.000150351 -0.000007044 -0.000228446 17 16 0.005404545 -0.000576400 -0.005519802 18 8 0.001106255 0.001600928 0.000013179 19 8 0.004166874 0.001574758 -0.006740037 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740037 RMS 0.001950187 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 = 0.000000811 at pt 45 Maximum DWI gradient std dev = 0.006323460 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.81890 # 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 0.522030 -0.359058 1.758328 2 6 0 0.077317 0.825963 1.262418 3 6 0 -1.119521 0.905485 0.401405 4 6 0 -1.633176 -0.386435 -0.130540 5 6 0 -0.852089 -1.600542 0.195660 6 6 0 0.053530 -1.610995 1.205269 7 1 0 -1.367163 3.019832 0.587352 8 1 0 1.306102 -0.399974 2.516873 9 1 0 0.492865 1.773750 1.609774 10 6 0 -1.722407 2.084792 0.181256 11 6 0 -2.782983 -0.497329 -0.813468 12 1 0 -1.091888 -2.502336 -0.369113 13 1 0 0.522611 -2.530517 1.547520 14 1 0 -3.158812 -1.437600 -1.191267 15 1 0 -3.428008 0.337998 -1.043638 16 1 0 -2.618227 2.197221 -0.411287 17 16 0 1.388261 0.366541 -0.817387 18 8 0 2.722721 0.511914 -0.351006 19 8 0 0.685716 -0.794730 -1.265884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359402 0.000000 3 C 2.476893 1.476512 0.000000 4 C 2.865918 2.517146 1.488578 0.000000 5 C 2.423100 2.808860 2.528640 1.480054 0.000000 6 C 1.446621 2.437744 2.890487 2.475663 1.356305 7 H 4.044395 2.712064 2.136905 3.491244 4.665466 8 H 1.091711 2.141610 3.473194 3.955797 3.389274 9 H 2.138175 1.091621 2.194043 3.495017 3.898008 10 C 3.673834 2.447972 1.342648 2.492417 3.786733 11 C 4.190032 3.773820 2.492170 1.341919 2.442084 12 H 3.424087 3.886709 3.493953 2.197031 1.090736 13 H 2.181668 3.397872 3.976970 3.472807 2.140602 14 H 4.838591 4.649389 3.490754 2.134867 2.696496 15 H 4.892822 4.224134 2.781961 2.140088 3.453862 16 H 4.593800 3.456528 2.138964 2.779284 4.232095 17 S 2.812678 2.501046 2.839873 3.188700 3.148785 18 O 3.170319 3.114471 3.934951 4.453029 4.188147 19 O 3.059814 3.064165 2.988220 2.613995 2.269424 6 7 8 9 10 6 C 0.000000 7 H 4.883108 0.000000 8 H 2.180782 4.750207 0.000000 9 H 3.437025 2.461253 2.491839 0.000000 10 C 4.226275 1.079542 4.560815 2.654211 0.000000 11 C 3.655319 4.041938 5.274587 4.664878 2.963385 12 H 2.141296 5.611144 4.301069 4.971151 4.662854 13 H 1.087517 5.941342 2.468343 4.304820 5.311108 14 H 4.011558 5.122713 5.895967 5.611893 4.044048 15 H 4.580095 3.754923 5.969392 4.947244 2.731434 16 H 4.924840 1.799758 5.542554 3.734020 1.079926 17 S 3.127825 4.074997 3.422219 2.945009 3.691331 18 O 3.748775 4.888488 3.326120 3.226321 4.745146 19 O 2.678161 4.711653 3.853564 3.860530 4.023048 11 12 13 14 15 11 C 0.000000 12 H 2.660321 0.000000 13 H 4.542584 2.506169 0.000000 14 H 1.080782 2.466126 4.716810 0.000000 15 H 1.080189 3.738976 5.527194 1.801946 0.000000 16 H 2.729376 4.941389 6.004440 3.756664 2.124223 17 S 4.259761 3.818710 3.838630 4.906178 4.821665 18 O 5.616513 4.861817 4.207288 6.252925 6.192048 19 O 3.510698 2.622974 3.309804 3.898621 4.272609 16 17 18 19 16 H 0.000000 17 S 4.423601 0.000000 18 O 5.600858 1.421066 0.000000 19 O 4.538518 1.429430 2.587220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5063191 0.9059808 0.8414137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8159525669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000200 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.389252380330E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053420 -0.000011044 0.000564864 2 6 -0.002958585 -0.000133832 0.004012898 3 6 -0.001154503 -0.000522595 0.001627622 4 6 -0.001509777 -0.000560235 0.001842825 5 6 -0.004132726 -0.001329819 0.004459015 6 6 -0.000398454 -0.000321351 0.000597584 7 1 0.000014815 -0.000014052 -0.000078763 8 1 0.000107921 -0.000024449 -0.000086779 9 1 -0.000353579 -0.000003305 0.000420030 10 6 0.000264814 -0.000273152 -0.000768543 11 6 0.000026538 0.000677287 -0.000826457 12 1 -0.000594732 -0.000156438 0.000629313 13 1 0.000086707 0.000017494 -0.000047153 14 1 -0.000058636 0.000075713 -0.000050497 15 1 0.000198620 0.000098663 -0.000289837 16 1 0.000150382 -0.000010411 -0.000223235 17 16 0.005292753 -0.000560009 -0.005379730 18 8 0.001089849 0.001618989 0.000041194 19 8 0.003875173 0.001432548 -0.006444353 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444353 RMS 0.001862257 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 = 0.000000454 at pt 45 Maximum DWI gradient std dev = 0.005506590 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.12211 # 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 0.522223 -0.358864 1.760473 2 6 0 0.066579 0.825237 1.277008 3 6 0 -1.123887 0.903414 0.407566 4 6 0 -1.638654 -0.388420 -0.123505 5 6 0 -0.866996 -1.605153 0.212006 6 6 0 0.051891 -1.612330 1.207408 7 1 0 -1.366266 3.019384 0.583555 8 1 0 1.311180 -0.401169 2.513761 9 1 0 0.477848 1.773607 1.627738 10 6 0 -1.721427 2.083894 0.178404 11 6 0 -2.782990 -0.494935 -0.816632 12 1 0 -1.117602 -2.510119 -0.343040 13 1 0 0.526497 -2.530527 1.546073 14 1 0 -3.161160 -1.434421 -1.193981 15 1 0 -3.420464 0.343381 -1.056601 16 1 0 -2.612357 2.196911 -0.421434 17 16 0 1.395537 0.365691 -0.824875 18 8 0 2.725784 0.516465 -0.350850 19 8 0 0.696336 -0.790718 -1.283502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357735 0.000000 3 C 2.476566 1.476229 0.000000 4 C 2.866991 2.518377 1.488575 0.000000 5 C 2.425060 2.812932 2.529258 1.479345 0.000000 6 C 1.448541 2.438605 2.889839 2.475324 1.354707 7 H 4.045255 2.710757 2.137066 3.491026 4.666226 8 H 1.091644 2.140716 3.473838 3.956875 3.390001 9 H 2.137058 1.091586 2.193539 3.495825 3.902425 10 C 3.674775 2.447062 1.342796 2.492055 3.786852 11 C 4.193378 3.774417 2.491317 1.342116 2.441662 12 H 3.426615 3.892485 3.495090 2.195745 1.090799 13 H 2.182226 3.397805 3.976420 3.473326 2.139597 14 H 4.842823 4.650822 3.490116 2.134962 2.696134 15 H 4.896309 4.223433 2.780591 2.140339 3.453455 16 H 4.595465 3.455849 2.139140 2.778632 4.231220 17 S 2.823417 2.528878 2.855793 3.204204 3.174650 18 O 3.174833 3.133150 3.942701 4.463051 4.210242 19 O 3.079382 3.092590 3.007159 2.638109 2.311678 6 7 8 9 10 6 C 0.000000 7 H 4.883967 0.000000 8 H 2.181577 4.753378 0.000000 9 H 3.438413 2.458259 2.491812 0.000000 10 C 4.226769 1.079550 4.563567 2.652105 0.000000 11 C 3.658122 4.039563 5.278498 4.664150 2.960974 12 H 2.139539 5.612114 4.302089 4.977925 4.662774 13 H 1.087673 5.942265 2.467046 4.305184 5.311927 14 H 4.015223 5.120319 5.900576 5.612123 4.041635 15 H 4.583426 3.751111 5.974137 4.944498 2.727884 16 H 4.925613 1.799780 5.546128 3.731978 1.079970 17 S 3.138172 4.080848 3.426614 2.973162 3.697871 18 O 3.756280 4.886982 3.324026 3.247835 4.744958 19 O 2.700923 4.717744 3.866392 3.885720 4.030650 11 12 13 14 15 11 C 0.000000 12 H 2.656836 0.000000 13 H 4.547386 2.504441 0.000000 14 H 1.080759 2.461170 4.723152 0.000000 15 H 1.080154 3.735614 5.532791 1.801859 0.000000 16 H 2.726047 4.939289 6.006011 3.752944 2.119445 17 S 4.266243 3.849457 3.842487 4.913261 4.821624 18 O 5.620185 4.892023 4.209435 6.258829 6.189056 19 O 3.522949 2.670427 3.326000 3.911860 4.276180 16 17 18 19 16 H 0.000000 17 S 4.424855 0.000000 18 O 5.596841 1.420208 0.000000 19 O 4.540544 1.427060 2.587900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983811 0.9000865 0.8385253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3536988587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000205 -0.000028 0.000113 Rot= 1.000000 0.000068 0.000052 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146570927444E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.41D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=3.02D-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 0.000013871 -0.000060023 0.000546951 2 6 -0.002726481 -0.000203085 0.003665376 3 6 -0.001196542 -0.000495674 0.001656873 4 6 -0.001540095 -0.000519365 0.001840077 5 6 -0.003757915 -0.001145189 0.004130491 6 6 -0.000417429 -0.000289952 0.000624004 7 1 0.000023040 -0.000012272 -0.000088117 8 1 0.000092727 -0.000021173 -0.000073650 9 1 -0.000336088 -0.000013464 0.000397444 10 6 0.000270133 -0.000270087 -0.000746243 11 6 0.000043435 0.000633888 -0.000803600 12 1 -0.000549309 -0.000129227 0.000601170 13 1 0.000062865 0.000010492 -0.000032839 14 1 -0.000046169 0.000073750 -0.000064457 15 1 0.000191354 0.000089208 -0.000269651 16 1 0.000146072 -0.000013100 -0.000210674 17 16 0.005092941 -0.000534805 -0.005154665 18 8 0.001044235 0.001595368 0.000058234 19 8 0.003589352 0.001304709 -0.006076724 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076724 RMS 0.001755578 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005156248 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.42533 # 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 0.522257 -0.358915 1.762689 2 6 0 0.056026 0.824274 1.291172 3 6 0 -1.128636 0.901307 0.414191 4 6 0 -1.644551 -0.390381 -0.116054 5 6 0 -0.881501 -1.609366 0.228110 6 6 0 0.050094 -1.613607 1.209859 7 1 0 -1.364951 3.018999 0.579178 8 1 0 1.315840 -0.402303 2.510945 9 1 0 0.462744 1.773118 1.645796 10 6 0 -1.720374 2.082972 0.175491 11 6 0 -2.782943 -0.492587 -0.819884 12 1 0 -1.143070 -2.517499 -0.316740 13 1 0 0.529507 -2.530717 1.545119 14 1 0 -3.163100 -1.431173 -1.197404 15 1 0 -3.412819 0.348634 -1.069470 16 1 0 -2.606364 2.196505 -0.431593 17 16 0 1.402992 0.364847 -0.832505 18 8 0 2.728902 0.521220 -0.350641 19 8 0 0.706852 -0.786829 -1.301221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356332 0.000000 3 C 2.476299 1.475959 0.000000 4 C 2.868052 2.519451 1.488551 0.000000 5 C 2.426746 2.816321 2.529660 1.478722 0.000000 6 C 1.450107 2.439244 2.889167 2.475106 1.353410 7 H 4.046302 2.709784 2.137214 3.490758 4.666769 8 H 1.091578 2.139969 3.474369 3.957926 3.390670 9 H 2.136065 1.091551 2.193034 3.496503 3.906152 10 C 3.675786 2.446357 1.342931 2.491630 3.786797 11 C 4.196653 3.774974 2.490504 1.342296 2.441509 12 H 3.428822 3.897520 3.496098 2.194628 1.090865 13 H 2.182685 3.397740 3.975830 3.473768 2.138772 14 H 4.847035 4.652186 3.489519 2.135078 2.696208 15 H 4.899650 4.222766 2.779242 2.140541 3.453266 16 H 4.597099 3.455324 2.139292 2.777881 4.230250 17 S 2.834529 2.556441 2.872487 3.220433 3.200207 18 O 3.179636 3.151453 3.950954 4.473605 4.231945 19 O 3.099150 3.120854 3.026790 2.662872 2.353356 6 7 8 9 10 6 C 0.000000 7 H 4.884787 0.000000 8 H 2.182245 4.756435 0.000000 9 H 3.439510 2.455679 2.491729 0.000000 10 C 4.227194 1.079553 4.566129 2.650247 0.000000 11 C 3.660961 4.037241 5.282290 4.663420 2.958602 12 H 2.138029 5.612906 4.303033 4.983933 4.662607 13 H 1.087809 5.943178 2.466026 4.305531 5.312624 14 H 4.019056 5.117970 5.905195 5.612310 4.039247 15 H 4.586665 3.747353 5.978586 4.941843 2.724376 16 H 4.926265 1.799795 5.549416 3.730178 1.080009 17 S 3.148946 4.086426 3.431439 3.001544 3.704513 18 O 3.764128 4.884987 3.322396 3.269325 4.744675 19 O 2.724044 4.723621 3.879605 3.911244 4.038299 11 12 13 14 15 11 C 0.000000 12 H 2.653791 0.000000 13 H 4.551872 2.502840 0.000000 14 H 1.080734 2.456867 4.729247 0.000000 15 H 1.080134 3.732704 5.537930 1.801788 0.000000 16 H 2.722713 4.937231 6.007305 3.749196 2.114682 17 S 4.272868 3.880253 3.847124 4.920166 4.821664 18 O 5.623916 4.922106 4.212548 6.264546 6.186052 19 O 3.535100 2.717835 3.342790 3.924599 4.279564 16 17 18 19 16 H 0.000000 17 S 4.426131 0.000000 18 O 5.592692 1.419396 0.000000 19 O 4.542459 1.425014 2.589070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904867 0.8941380 0.8355848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8911866817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000206 -0.000031 0.000113 Rot= 1.000000 0.000069 0.000057 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247148707217E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.27D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-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 -0.000033118 -0.000093823 0.000523324 2 6 -0.002484096 -0.000248377 0.003312888 3 6 -0.001201502 -0.000458268 0.001635392 4 6 -0.001530223 -0.000474999 0.001793399 5 6 -0.003406279 -0.000985972 0.003798999 6 6 -0.000449506 -0.000264155 0.000641159 7 1 0.000029955 -0.000011208 -0.000092247 8 1 0.000078224 -0.000018629 -0.000063051 9 1 -0.000312273 -0.000021181 0.000368051 10 6 0.000270574 -0.000261926 -0.000697261 11 6 0.000059495 0.000572494 -0.000755274 12 1 -0.000500133 -0.000104411 0.000563990 13 1 0.000041865 0.000005235 -0.000020312 14 1 -0.000034034 0.000068907 -0.000072381 15 1 0.000180941 0.000077768 -0.000246152 16 1 0.000138683 -0.000014814 -0.000193300 17 16 0.004840557 -0.000497059 -0.004880689 18 8 0.000982718 0.001540509 0.000067113 19 8 0.003328150 0.001189908 -0.005683649 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683649 RMS 0.001640838 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005105935 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.72855 # 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 0.522079 -0.359167 1.764973 2 6 0 0.045686 0.823115 1.304901 3 6 0 -1.133698 0.899192 0.421170 4 6 0 -1.650793 -0.392305 -0.108275 5 6 0 -0.895688 -1.613251 0.244008 6 6 0 0.048043 -1.614851 1.212624 7 1 0 -1.363228 3.018651 0.574383 8 1 0 1.320079 -0.403404 2.508372 9 1 0 0.447750 1.772322 1.663725 10 6 0 -1.719257 2.082036 0.172602 11 6 0 -2.782844 -0.490347 -0.823148 12 1 0 -1.168166 -2.524452 -0.290402 13 1 0 0.531660 -2.531065 1.544667 14 1 0 -3.164626 -1.427969 -1.201350 15 1 0 -3.405145 0.353653 -1.082133 16 1 0 -2.600326 2.196029 -0.441580 17 16 0 1.410604 0.364024 -0.840258 18 8 0 2.732057 0.526132 -0.350394 19 8 0 0.717371 -0.783024 -1.319062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355141 0.000000 3 C 2.476060 1.475707 0.000000 4 C 2.869065 2.520387 1.488511 0.000000 5 C 2.428194 2.819141 2.529902 1.478173 0.000000 6 C 1.451393 2.439712 2.888481 2.474962 1.352349 7 H 4.047412 2.709072 2.137349 3.490464 4.667146 8 H 1.091514 2.139339 3.474793 3.958920 3.391268 9 H 2.135187 1.091516 2.192550 3.497068 3.909288 10 C 3.676779 2.445814 1.343050 2.491173 3.786622 11 C 4.199773 3.775493 2.489745 1.342458 2.441535 12 H 3.430736 3.901874 3.496979 2.193661 1.090928 13 H 2.183064 3.397673 3.975214 3.474135 2.138088 14 H 4.851104 4.653469 3.488971 2.135205 2.696567 15 H 4.902777 4.222151 2.777950 2.140702 3.453222 16 H 4.598622 3.454919 2.139421 2.777081 4.229236 17 S 2.845999 2.583693 2.889823 3.237280 3.225559 18 O 3.184734 3.169351 3.959614 4.484587 4.253328 19 O 3.119145 3.148972 3.047083 2.688283 2.394665 6 7 8 9 10 6 C 0.000000 7 H 4.885527 0.000000 8 H 2.182806 4.759297 0.000000 9 H 3.440378 2.453495 2.491620 0.000000 10 C 4.227524 1.079552 4.568456 2.648639 0.000000 11 C 3.663714 4.035030 5.285883 4.662719 2.956330 12 H 2.136732 5.613545 4.303875 4.989195 4.662381 13 H 1.087928 5.944022 2.465213 4.305852 5.313181 14 H 4.022865 5.115730 5.909683 5.612467 4.036950 15 H 4.589709 3.743753 5.982692 4.939348 2.721008 16 H 4.926769 1.799806 5.552373 3.728620 1.080045 17 S 3.160196 4.091747 3.436635 3.029905 3.711264 18 O 3.772367 4.882542 3.321183 3.290551 4.744318 19 O 2.747611 4.729351 3.893150 3.936942 4.046083 11 12 13 14 15 11 C 0.000000 12 H 2.651148 0.000000 13 H 4.555987 2.501386 0.000000 14 H 1.080708 2.453152 4.734973 0.000000 15 H 1.080124 3.730202 5.542573 1.801732 0.000000 16 H 2.719470 4.935268 6.008322 3.745536 2.110068 17 S 4.279631 3.910970 3.852525 4.926901 4.821831 18 O 5.627686 4.951908 4.216569 6.270048 6.183077 19 O 3.547266 2.765133 3.360220 3.936967 4.282909 16 17 18 19 16 H 0.000000 17 S 4.427499 0.000000 18 O 5.588486 1.418620 0.000000 19 O 4.544430 1.423216 2.590592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4826441 0.8881506 0.8325878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4288951039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340421693198E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.70D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-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 -0.000084579 -0.000116115 0.000498456 2 6 -0.002243582 -0.000273970 0.002969046 3 6 -0.001176817 -0.000415451 0.001574790 4 6 -0.001489657 -0.000430027 0.001714405 5 6 -0.003084330 -0.000850678 0.003476820 6 6 -0.000490485 -0.000242987 0.000653528 7 1 0.000035055 -0.000010846 -0.000091524 8 1 0.000064426 -0.000016690 -0.000054062 9 1 -0.000284989 -0.000026524 0.000335102 10 6 0.000264793 -0.000250208 -0.000628295 11 6 0.000070787 0.000500623 -0.000688043 12 1 -0.000451106 -0.000082797 0.000522368 13 1 0.000023248 0.000001243 -0.000008904 14 1 -0.000023510 0.000062088 -0.000074517 15 1 0.000168631 0.000065441 -0.000221495 16 1 0.000129150 -0.000015523 -0.000173131 17 16 0.004560269 -0.000447045 -0.004582929 18 8 0.000914302 0.001463340 0.000070519 19 8 0.003098394 0.001086126 -0.005292133 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292133 RMS 0.001524556 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 = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005223410 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.03178 # 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 0.521637 -0.359583 1.767335 2 6 0 0.035583 0.821796 1.318174 3 6 0 -1.139003 0.897094 0.428396 4 6 0 -1.657313 -0.394186 -0.100253 5 6 0 -0.909625 -1.616865 0.259723 6 6 0 0.045652 -1.616080 1.215719 7 1 0 -1.361137 3.018311 0.569355 8 1 0 1.323874 -0.404491 2.506026 9 1 0 0.433031 1.771258 1.681336 10 6 0 -1.718098 2.081092 0.169823 11 6 0 -2.782710 -0.488265 -0.826347 12 1 0 -1.192819 -2.530976 -0.264160 13 1 0 0.532941 -2.531557 1.544761 14 1 0 -3.165777 -1.424907 -1.205606 15 1 0 -3.397513 0.358359 -1.094505 16 1 0 -2.594322 2.195513 -0.451229 17 16 0 1.418356 0.363242 -0.848124 18 8 0 2.735236 0.531159 -0.350117 19 8 0 0.728002 -0.779278 -1.337060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354124 0.000000 3 C 2.475827 1.475475 0.000000 4 C 2.870001 2.521199 1.488462 0.000000 5 C 2.429437 2.821490 2.530030 1.477689 0.000000 6 C 1.452455 2.440049 2.887789 2.474853 1.351474 7 H 4.048477 2.708548 2.137469 3.490162 4.667397 8 H 1.091451 2.138801 3.475116 3.959832 3.391791 9 H 2.134416 1.091481 2.192102 3.497534 3.911916 10 C 3.677684 2.445390 1.343155 2.490711 3.786370 11 C 4.202673 3.775978 2.489051 1.342603 2.441666 12 H 3.432387 3.905616 3.497741 2.192828 1.090987 13 H 2.183377 3.397599 3.974583 3.474426 2.137517 14 H 4.854927 4.654658 3.488476 2.135335 2.697084 15 H 4.905640 4.221604 2.776749 2.140831 3.453264 16 H 4.599972 3.454603 2.139530 2.776277 4.228225 17 S 2.857832 2.610590 2.907677 3.254650 3.250792 18 O 3.190148 3.186815 3.968591 4.495907 4.274450 19 O 3.139426 3.176972 3.068023 2.714354 2.435794 6 7 8 9 10 6 C 0.000000 7 H 4.886146 0.000000 8 H 2.183276 4.761886 0.000000 9 H 3.441064 2.451669 2.491506 0.000000 10 C 4.227742 1.079549 4.570511 2.647267 0.000000 11 C 3.666283 4.032980 5.289212 4.662071 2.954209 12 H 2.135623 5.614060 4.304604 4.993753 4.662128 13 H 1.088033 5.944744 2.464551 4.306141 5.313583 14 H 4.026492 5.113648 5.913919 5.612604 4.034800 15 H 4.592486 3.740402 5.986423 4.937068 2.717861 16 H 4.927111 1.799815 5.554966 3.727290 1.080077 17 S 3.171984 4.096855 3.442189 3.058030 3.718141 18 O 3.781050 4.879715 3.320382 3.311313 4.743924 19 O 2.771735 4.735040 3.907024 3.962696 4.054112 11 12 13 14 15 11 C 0.000000 12 H 2.648863 0.000000 13 H 4.559686 2.500088 0.000000 14 H 1.080683 2.449954 4.740223 0.000000 15 H 1.080122 3.728057 5.546693 1.801688 0.000000 16 H 2.716408 4.933448 6.009071 3.742070 2.105720 17 S 4.286548 3.941541 3.858719 4.933513 4.822170 18 O 5.631496 4.981333 4.221479 6.275350 6.180177 19 O 3.559581 2.812315 3.378375 3.949131 4.286365 16 17 18 19 16 H 0.000000 17 S 4.429033 0.000000 18 O 5.584308 1.417879 0.000000 19 O 4.546639 1.421618 2.592352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748569 0.8821318 0.8295260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9667615941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426463601622E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137637 -0.000130360 0.000475646 2 6 -0.002011742 -0.000284400 0.002640903 3 6 -0.001129769 -0.000371152 0.001486080 4 6 -0.001426774 -0.000386285 0.001613131 5 6 -0.002792292 -0.000735846 0.003169701 6 6 -0.000536102 -0.000225612 0.000664348 7 1 0.000038122 -0.000011018 -0.000086803 8 1 0.000051351 -0.000015247 -0.000045951 9 1 -0.000256194 -0.000029741 0.000300745 10 6 0.000251785 -0.000236217 -0.000545987 11 6 0.000074803 0.000424809 -0.000608099 12 1 -0.000404325 -0.000064466 0.000479254 13 1 0.000006640 -0.000001887 0.000001859 14 1 -0.000015288 0.000054148 -0.000071800 15 1 0.000155264 0.000053086 -0.000196929 16 1 0.000118134 -0.000015375 -0.000151677 17 16 0.004269146 -0.000387525 -0.004278568 18 8 0.000844611 0.001371350 0.000070649 19 8 0.002900268 0.000991740 -0.004916502 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916502 RMS 0.001410736 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005417641 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.33501 # 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 0.520881 -0.360139 1.769793 2 6 0 0.025745 0.820351 1.330965 3 6 0 -1.144486 0.895028 0.435766 4 6 0 -1.664048 -0.396017 -0.092069 5 6 0 -0.923365 -1.620252 0.275266 6 6 0 0.042839 -1.617313 1.219174 7 1 0 -1.358742 3.017950 0.564276 8 1 0 1.327183 -0.405585 2.503921 9 1 0 0.418732 1.769964 1.698453 10 6 0 -1.716930 2.080147 0.167236 11 6 0 -2.782572 -0.486384 -0.829404 12 1 0 -1.216985 -2.537084 -0.238123 13 1 0 0.533308 -2.532185 1.545469 14 1 0 -3.166626 -1.422070 -1.209955 15 1 0 -3.389990 0.362688 -1.106509 16 1 0 -2.588437 2.194987 -0.460389 17 16 0 1.426237 0.362523 -0.856097 18 8 0 2.738436 0.536259 -0.349816 19 8 0 0.738850 -0.775575 -1.355255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353250 0.000000 3 C 2.475584 1.475262 0.000000 4 C 2.870841 2.521899 1.488406 0.000000 5 C 2.430502 2.823447 2.530077 1.477260 0.000000 6 C 1.453338 2.440286 2.887097 2.474750 1.350748 7 H 4.049412 2.708147 2.137573 3.489867 4.667547 8 H 1.091391 2.138337 3.475343 3.960647 3.392239 9 H 2.133744 1.091445 2.191698 3.497916 3.914109 10 C 3.678448 2.445050 1.343245 2.490265 3.786075 11 C 4.205302 3.776426 2.488430 1.342731 2.441845 12 H 3.433802 3.908808 3.498396 2.192114 1.091037 13 H 2.183634 3.397518 3.973943 3.474639 2.137038 14 H 4.858426 4.655744 3.488035 2.135461 2.697662 15 H 4.908208 4.221136 2.775660 2.140934 3.453346 16 H 4.601113 3.454348 2.139622 2.775510 4.227257 17 S 2.870054 2.637086 2.925934 3.272459 3.275975 18 O 3.195907 3.203814 3.977806 4.507487 4.295352 19 O 3.160067 3.204883 3.089600 2.741099 2.476901 6 7 8 9 10 6 C 0.000000 7 H 4.886613 0.000000 8 H 2.183667 4.764138 0.000000 9 H 3.441606 2.450151 2.491401 0.000000 10 C 4.227833 1.079544 4.572263 2.646109 0.000000 11 C 3.668599 4.031128 5.292228 4.661493 2.952281 12 H 2.134678 5.614476 4.305217 4.997655 4.661875 13 H 1.088126 5.945300 2.464000 4.306393 5.313822 14 H 4.029820 5.111762 5.917807 5.612727 4.032839 15 H 4.594946 3.737366 5.989756 4.935038 2.714999 16 H 4.927289 1.799821 5.557175 3.726165 1.080104 17 S 3.184382 4.101812 3.448119 3.085723 3.725177 18 O 3.790230 4.876599 3.320018 3.331435 4.743545 19 O 2.796540 4.740815 3.921259 3.988405 4.062509 11 12 13 14 15 11 C 0.000000 12 H 2.646894 0.000000 13 H 4.562936 2.498950 0.000000 14 H 1.080659 2.447205 4.744916 0.000000 15 H 1.080124 3.726221 5.550275 1.801653 0.000000 16 H 2.713597 4.931813 6.009568 3.738883 2.101732 17 S 4.293650 3.971931 3.865770 4.940078 4.822733 18 O 5.635364 5.010316 4.227297 6.280497 6.177404 19 O 3.572193 2.859404 3.397371 3.961288 4.290086 16 17 18 19 16 H 0.000000 17 S 4.430814 0.000000 18 O 5.580249 1.417170 0.000000 19 O 4.549270 1.420185 2.594255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4671271 0.8760830 0.8263882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5044035520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000204 -0.000046 0.000129 Rot= 1.000000 0.000072 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505535480045E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189747 -0.000139398 0.000456952 2 6 -0.001792220 -0.000283661 0.002332068 3 6 -0.001066887 -0.000328170 0.001379004 4 6 -0.001348587 -0.000344895 0.001498005 5 6 -0.002527797 -0.000637805 0.002879890 6 6 -0.000582514 -0.000211383 0.000675510 7 1 0.000039166 -0.000011488 -0.000079144 8 1 0.000039063 -0.000014216 -0.000038238 9 1 -0.000227173 -0.000031130 0.000266371 10 6 0.000231152 -0.000220979 -0.000456411 11 6 0.000070496 0.000350243 -0.000520907 12 1 -0.000360766 -0.000049190 0.000436401 13 1 -0.000008188 -0.000004449 0.000012223 14 1 -0.000009588 0.000045835 -0.000065475 15 1 0.000141372 0.000041357 -0.000173166 16 1 0.000106081 -0.000014609 -0.000130051 17 16 0.003978817 -0.000322421 -0.003979082 18 8 0.000776903 0.001270712 0.000069149 19 8 0.002730419 0.000905646 -0.004563100 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563100 RMS 0.001301804 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005627958 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.63823 # 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 0.519765 -0.360817 1.772377 2 6 0 0.016206 0.818806 1.343237 3 6 0 -1.150085 0.893010 0.443187 4 6 0 -1.670942 -0.397793 -0.083799 5 6 0 -0.936938 -1.623443 0.290635 6 6 0 0.039535 -1.618564 1.223029 7 1 0 -1.356127 3.017543 0.559321 8 1 0 1.329954 -0.406701 2.502099 9 1 0 0.404988 1.768479 1.714911 10 6 0 -1.715795 2.079200 0.164916 11 6 0 -2.782469 -0.484730 -0.832246 12 1 0 -1.240630 -2.542787 -0.212388 13 1 0 0.532704 -2.532951 1.546880 14 1 0 -3.167266 -1.419517 -1.214192 15 1 0 -3.382648 0.366603 -1.118069 16 1 0 -2.582762 2.194470 -0.468926 17 16 0 1.434240 0.361889 -0.864175 18 8 0 2.741656 0.541394 -0.349491 19 8 0 0.750009 -0.771904 -1.373688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352496 0.000000 3 C 2.475324 1.475070 0.000000 4 C 2.871577 2.522501 1.488347 0.000000 5 C 2.431413 2.825073 2.530067 1.476882 0.000000 6 C 1.454074 2.440444 2.886408 2.474634 1.350142 7 H 4.050160 2.707816 2.137658 3.489589 4.667619 8 H 1.091332 2.137934 3.475480 3.961354 3.392615 9 H 2.133161 1.091408 2.191342 3.498224 3.915924 10 C 3.679041 2.444762 1.343321 2.489853 3.785762 11 C 4.207631 3.776839 2.487885 1.342841 2.442030 12 H 3.435007 3.911510 3.498954 2.191507 1.091079 13 H 2.183845 3.397428 3.973301 3.474776 2.136634 14 H 4.861547 4.656719 3.487651 2.135578 2.698231 15 H 4.910463 4.220749 2.774700 2.141017 3.453437 16 H 4.602022 3.454131 2.139699 2.774809 4.226361 17 S 2.882703 2.663130 2.944490 3.290632 3.301154 18 O 3.202048 3.220305 3.987182 4.519258 4.316056 19 O 3.181152 3.232724 3.111805 2.768533 2.518110 6 7 8 9 10 6 C 0.000000 7 H 4.886908 0.000000 8 H 2.183991 4.766012 0.000000 9 H 3.442029 2.448893 2.491312 0.000000 10 C 4.227795 1.079539 4.573699 2.645137 0.000000 11 C 3.670618 4.029495 5.294900 4.660991 2.950570 12 H 2.133877 5.614815 4.305717 5.000955 4.661642 13 H 1.088209 5.945666 2.463532 4.306604 5.313898 14 H 4.032771 5.110096 5.921284 5.612839 4.031096 15 H 4.597060 3.734690 5.992682 4.933276 2.712460 16 H 4.927310 1.799827 5.558995 3.725220 1.080127 17 S 3.197470 4.106701 3.454476 3.112803 3.732414 18 O 3.799960 4.873303 3.320143 3.350748 4.743241 19 O 2.822152 4.746814 3.935915 4.013979 4.071399 11 12 13 14 15 11 C 0.000000 12 H 2.645201 0.000000 13 H 4.565722 2.497966 0.000000 14 H 1.080638 2.444847 4.749004 0.000000 15 H 1.080129 3.724655 5.553319 1.801625 0.000000 16 H 2.711088 4.930389 6.009834 3.736036 2.098166 17 S 4.300979 4.002112 3.873765 4.946694 4.823577 18 O 5.639321 5.038806 4.234063 6.285558 6.174817 19 O 3.585251 2.906421 3.417341 3.973649 4.294227 16 17 18 19 16 H 0.000000 17 S 4.432931 0.000000 18 O 5.576410 1.416495 0.000000 19 O 4.552508 1.418895 2.596226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594577 0.8700023 0.8231614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0413034180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000209 -0.000053 0.000142 Rot= 1.000000 0.000072 0.000060 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578009425413E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-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 -0.000238823 -0.000145336 0.000443273 2 6 -0.001586868 -0.000274980 0.002044422 3 6 -0.000993755 -0.000288300 0.001261732 4 6 -0.001260708 -0.000306498 0.001375901 5 6 -0.002287780 -0.000553362 0.002607847 6 6 -0.000626444 -0.000199759 0.000687674 7 1 0.000038355 -0.000012042 -0.000069630 8 1 0.000027670 -0.000013537 -0.000030673 9 1 -0.000198778 -0.000030993 0.000232909 10 6 0.000203191 -0.000205244 -0.000364780 11 6 0.000058043 0.000280696 -0.000431138 12 1 -0.000320779 -0.000036647 0.000394779 13 1 -0.000021339 -0.000006625 0.000022232 14 1 -0.000006290 0.000037724 -0.000056806 15 1 0.000127298 0.000030725 -0.000150583 16 1 0.000093340 -0.000013471 -0.000109046 17 16 0.003697026 -0.000255801 -0.003691859 18 8 0.000712849 0.001166392 0.000067152 19 8 0.002583792 0.000827057 -0.004233407 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233407 RMS 0.001199163 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005812093 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.94145 # 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 0.518249 -0.361608 1.775123 2 6 0 0.006999 0.817186 1.354950 3 6 0 -1.155744 0.891048 0.450575 4 6 0 -1.677942 -0.399510 -0.075514 5 6 0 -0.950361 -1.626460 0.305811 6 6 0 0.035678 -1.619848 1.227329 7 1 0 -1.353391 3.017071 0.554643 8 1 0 1.332133 -0.407856 2.500614 9 1 0 0.391926 1.766840 1.730550 10 6 0 -1.714747 2.078254 0.162933 11 6 0 -2.782448 -0.483320 -0.834803 12 1 0 -1.263713 -2.548098 -0.187056 13 1 0 0.531069 -2.533858 1.549091 14 1 0 -3.167809 -1.417286 -1.218135 15 1 0 -3.375561 0.370083 -1.129104 16 1 0 -2.577400 2.193973 -0.476717 17 16 0 1.442360 0.361358 -0.872359 18 8 0 2.744897 0.546529 -0.349142 19 8 0 0.761560 -0.768262 -1.392387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351842 0.000000 3 C 2.475041 1.474897 0.000000 4 C 2.872203 2.523015 1.488288 0.000000 5 C 2.432189 2.826418 2.530017 1.476547 0.000000 6 C 1.454689 2.440541 2.885728 2.474493 1.349634 7 H 4.050689 2.707517 2.137726 3.489335 4.667626 8 H 1.091276 2.137581 3.475535 3.961951 3.392924 9 H 2.132660 1.091369 2.191034 3.498471 3.917410 10 C 3.679450 2.444505 1.343384 2.489483 3.785446 11 C 4.209647 3.777214 2.487418 1.342936 2.442194 12 H 3.436026 3.913774 3.499422 2.190994 1.091111 13 H 2.184016 3.397328 3.972663 3.474840 2.136294 14 H 4.864265 4.657578 3.487320 2.135685 2.698748 15 H 4.912399 4.220443 2.773874 2.141083 3.453514 16 H 4.602698 3.453935 2.139765 2.774193 4.225555 17 S 2.895829 2.688670 2.963253 3.309104 3.326352 18 O 3.208610 3.236243 3.996653 4.531155 4.336563 19 O 3.202762 3.260501 3.134624 2.796659 2.559503 6 7 8 9 10 6 C 0.000000 7 H 4.887027 0.000000 8 H 2.184256 4.767491 0.000000 9 H 3.442354 2.447849 2.491243 0.000000 10 C 4.227633 1.079534 4.574819 2.644328 0.000000 11 C 3.672318 4.028089 5.297214 4.660569 2.949088 12 H 2.133202 5.615093 4.306115 5.003703 4.661443 13 H 1.088282 5.945833 2.463125 4.306773 5.313821 14 H 4.035301 5.108657 5.924316 5.612942 4.029582 15 H 4.598821 3.732388 5.995200 4.931786 2.710260 16 H 4.927188 1.799831 5.560438 3.724429 1.080145 17 S 3.211327 4.111614 3.461327 3.139097 3.739904 18 O 3.810291 4.869946 3.320823 3.369088 4.743082 19 O 2.848686 4.753177 3.951063 4.039321 4.080902 11 12 13 14 15 11 C 0.000000 12 H 2.643754 0.000000 13 H 4.568047 2.497129 0.000000 14 H 1.080619 2.442834 4.752470 0.000000 15 H 1.080135 3.723323 5.555840 1.801603 0.000000 16 H 2.708906 4.929190 6.009898 3.733561 2.095053 17 S 4.308584 4.032048 3.882801 4.953463 4.824765 18 O 5.643403 5.066749 4.241828 6.290613 6.172478 19 O 3.598900 2.953366 3.438422 3.986419 4.298943 16 17 18 19 16 H 0.000000 17 S 4.435480 0.000000 18 O 5.572899 1.415856 0.000000 19 O 4.556527 1.417730 2.598204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518532 0.8638863 0.8198325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5769614261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000217 -0.000061 0.000161 Rot= 1.000000 0.000072 0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644319363266E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283223 -0.000149531 0.000434534 2 6 -0.001396629 -0.000260877 0.001779034 3 6 -0.000914936 -0.000252507 0.001140825 4 6 -0.001167562 -0.000271361 0.001252187 5 6 -0.002069256 -0.000480014 0.002353260 6 6 -0.000665240 -0.000190247 0.000700466 7 1 0.000035965 -0.000012503 -0.000059209 8 1 0.000017278 -0.000013152 -0.000023183 9 1 -0.000171595 -0.000029637 0.000201007 10 6 0.000168868 -0.000189514 -0.000275296 11 6 0.000038539 0.000218569 -0.000342619 12 1 -0.000284395 -0.000026544 0.000354899 13 1 -0.000032839 -0.000008508 0.000031775 14 1 -0.000005061 0.000030230 -0.000046911 15 1 0.000113283 0.000021477 -0.000129402 16 1 0.000080220 -0.000012167 -0.000089229 17 16 0.003428718 -0.000191271 -0.003421378 18 8 0.000653085 0.001062245 0.000065338 19 8 0.002454781 0.000755311 -0.003926099 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926099 RMS 0.001103511 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 = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005939765 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.24467 # 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 0.516300 -0.362506 1.778072 2 6 0 -0.001839 0.815511 1.366060 3 6 0 -1.161410 0.889149 0.457855 4 6 0 -1.684999 -0.401166 -0.067280 5 6 0 -0.963630 -1.629318 0.320767 6 6 0 0.031222 -1.621176 1.232118 7 1 0 -1.350643 3.016521 0.550370 8 1 0 1.333666 -0.409066 2.499534 9 1 0 0.379663 1.765088 1.745221 10 6 0 -1.713844 2.077304 0.161342 11 6 0 -2.782561 -0.482156 -0.837015 12 1 0 -1.286192 -2.553026 -0.162235 13 1 0 0.528349 -2.534914 1.552196 14 1 0 -3.168368 -1.415392 -1.221631 15 1 0 -3.368807 0.373125 -1.139530 16 1 0 -2.572459 2.193499 -0.483656 17 16 0 1.450596 0.360945 -0.880653 18 8 0 2.748160 0.551634 -0.348764 19 8 0 0.773568 -0.764646 -1.411367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351276 0.000000 3 C 2.474737 1.474742 0.000000 4 C 2.872723 2.523449 1.488229 0.000000 5 C 2.432847 2.827520 2.529938 1.476250 0.000000 6 C 1.455203 2.440589 2.885062 2.474324 1.349207 7 H 4.050994 2.707226 2.137775 3.489107 4.667582 8 H 1.091221 2.137270 3.475517 3.962441 3.393171 9 H 2.132230 1.091331 2.190773 3.498663 3.918609 10 C 3.679678 2.444265 1.343435 2.489159 3.785140 11 C 4.211351 3.777552 2.487026 1.343016 2.442324 12 H 3.436880 3.915647 3.499808 2.190564 1.091134 13 H 2.184152 3.397218 3.972036 3.474837 2.136006 14 H 4.866576 4.658323 3.487042 2.135781 2.699189 15 H 4.914022 4.220210 2.773180 2.141134 3.453567 16 H 4.603152 3.453750 2.139821 2.773669 4.224850 17 S 2.909486 2.713653 2.982143 3.327814 3.351573 18 O 3.215631 3.251576 4.006156 4.543122 4.356858 19 O 3.224969 3.288199 3.158032 2.825463 2.601116 6 7 8 9 10 6 C 0.000000 7 H 4.886979 0.000000 8 H 2.184471 4.768585 0.000000 9 H 3.442596 2.446981 2.491196 0.000000 10 C 4.227360 1.079530 4.575642 2.643657 0.000000 11 C 3.673697 4.026905 5.299172 4.660226 2.947831 12 H 2.132638 5.615320 4.306418 5.005954 4.661282 13 H 1.088348 5.945813 2.462765 4.306899 5.313610 14 H 4.037401 5.107441 5.926893 5.613037 4.028297 15 H 4.600234 3.730455 5.997322 4.930556 2.708395 16 H 4.926945 1.799835 5.561527 3.723769 1.080159 17 S 3.226023 4.116655 3.468754 3.164447 3.747709 18 O 3.821262 4.866652 3.322129 3.386299 4.743138 19 O 2.876237 4.760033 3.966774 4.064328 4.091126 11 12 13 14 15 11 C 0.000000 12 H 2.642527 0.000000 13 H 4.569930 2.496429 0.000000 14 H 1.080604 2.441130 4.755329 0.000000 15 H 1.080142 3.722198 5.557868 1.801585 0.000000 16 H 2.707053 4.928215 6.009791 3.731462 2.092392 17 S 4.316519 4.061694 3.892979 4.960490 4.826366 18 O 5.647653 5.094085 4.250645 6.295743 6.170451 19 O 3.613272 3.000208 3.460735 3.999791 4.304381 16 17 18 19 16 H 0.000000 17 S 4.438562 0.000000 18 O 5.569821 1.415253 0.000000 19 O 4.561487 1.416679 2.600140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4443210 0.8577324 0.8163885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1110126597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 0.000055 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704927507701E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321770 -0.000152741 0.000429934 2 6 -0.001222003 -0.000243309 0.001536594 3 6 -0.000834096 -0.000221148 0.001021303 4 6 -0.001072542 -0.000239539 0.001130857 5 6 -0.001869693 -0.000415919 0.002115610 6 6 -0.000696841 -0.000182311 0.000712747 7 1 0.000032334 -0.000012755 -0.000048638 8 1 0.000007983 -0.000013002 -0.000015814 9 1 -0.000146067 -0.000027376 0.000171149 10 6 0.000129718 -0.000174078 -0.000191134 11 6 0.000013655 0.000165092 -0.000258377 12 1 -0.000251495 -0.000018559 0.000317053 13 1 -0.000042675 -0.000010118 0.000040647 14 1 -0.000005459 0.000023611 -0.000036690 15 1 0.000099520 0.000013755 -0.000109769 16 1 0.000067041 -0.000010847 -0.000070987 17 16 0.003176811 -0.000131628 -0.003170069 18 8 0.000597630 0.000961134 0.000064017 19 8 0.002337950 0.000689738 -0.003638432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638432 RMS 0.001015057 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005993231 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.54788 # 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 0.513892 -0.363510 1.781264 2 6 0 -0.010273 0.813799 1.376529 3 6 0 -1.167037 0.887317 0.464966 4 6 0 -1.692069 -0.402757 -0.059154 5 6 0 -0.976731 -1.632028 0.335460 6 6 0 0.026135 -1.622560 1.237435 7 1 0 -1.347996 3.015888 0.546603 8 1 0 1.334509 -0.410347 2.498928 9 1 0 0.368303 1.763259 1.758791 10 6 0 -1.713147 2.076351 0.160190 11 6 0 -2.782858 -0.481232 -0.838829 12 1 0 -1.308013 -2.557582 -0.138042 13 1 0 0.524501 -2.536124 1.556277 14 1 0 -3.169053 -1.413831 -1.224559 15 1 0 -3.362467 0.375742 -1.149264 16 1 0 -2.568045 2.193043 -0.489655 17 16 0 1.458947 0.360659 -0.889062 18 8 0 2.751444 0.556681 -0.348352 19 8 0 0.786076 -0.761058 -1.430623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350783 0.000000 3 C 2.474416 1.474604 0.000000 4 C 2.873142 2.523814 1.488171 0.000000 5 C 2.433402 2.828416 2.529839 1.475986 0.000000 6 C 1.455632 2.440598 2.884416 2.474124 1.348847 7 H 4.051092 2.706931 2.137808 3.488905 4.667498 8 H 1.091168 2.136996 3.475438 3.962829 3.393365 9 H 2.131864 1.091291 2.190554 3.498811 3.919561 10 C 3.679743 2.444034 1.343475 2.488881 3.784851 11 C 4.212756 3.777850 2.486701 1.343083 2.442413 12 H 3.437591 3.917176 3.500118 2.190204 1.091148 13 H 2.184259 3.397099 3.971425 3.474775 2.135763 14 H 4.868495 4.658959 3.486811 2.135866 2.699546 15 H 4.915348 4.220039 2.772608 2.141174 3.453589 16 H 4.603409 3.453571 2.139870 2.773236 4.224246 17 S 2.923729 2.738038 3.001093 3.346708 3.376801 18 O 3.223144 3.266252 4.015632 4.555103 4.376909 19 O 3.247822 3.315788 3.181989 2.854910 2.642939 6 7 8 9 10 6 C 0.000000 7 H 4.886787 0.000000 8 H 2.184644 4.769328 0.000000 9 H 3.442769 2.446255 2.491168 0.000000 10 C 4.226997 1.079528 4.576196 2.643102 0.000000 11 C 3.674771 4.025928 5.300788 4.659955 2.946786 12 H 2.132171 5.615506 4.306641 5.007762 4.661160 13 H 1.088407 5.945631 2.462444 4.306983 5.313291 14 H 4.039085 5.106434 5.929031 5.613125 4.027228 15 H 4.601322 3.728864 5.999068 4.929567 2.706842 16 H 4.926605 1.799839 5.562301 3.723219 1.080169 17 S 3.241620 4.121929 3.476840 3.188717 3.755890 18 O 3.832901 4.863543 3.324132 3.402240 4.743478 19 O 2.904864 4.767494 3.983108 4.088896 4.102157 11 12 13 14 15 11 C 0.000000 12 H 2.641497 0.000000 13 H 4.571405 2.495854 0.000000 14 H 1.080591 2.439705 4.757619 0.000000 15 H 1.080148 3.721255 5.559446 1.801569 0.000000 16 H 2.705515 4.927449 6.009551 3.729723 2.090161 17 S 4.324837 4.090994 3.904386 4.967873 4.828453 18 O 5.652109 5.120748 4.260556 6.301028 6.168801 19 O 3.628473 3.046879 3.484373 4.013929 4.310671 16 17 18 19 16 H 0.000000 17 S 4.442276 0.000000 18 O 5.567280 1.414688 0.000000 19 O 4.567522 1.415730 2.602003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368714 0.8515401 0.8128179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6433080247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000244 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760300365607E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.29D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-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 -0.000353708 -0.000155195 0.000428221 2 6 -0.001063280 -0.000223831 0.001317569 3 6 -0.000754098 -0.000194122 0.000906811 4 6 -0.000978249 -0.000210924 0.001014747 5 6 -0.001687042 -0.000359709 0.001894457 6 6 -0.000719780 -0.000175403 0.000722928 7 1 0.000027824 -0.000012746 -0.000038471 8 1 -0.000000155 -0.000013019 -0.000008690 9 1 -0.000122542 -0.000024538 0.000143703 10 6 0.000087665 -0.000159088 -0.000114490 11 6 -0.000014647 0.000120569 -0.000180708 12 1 -0.000221900 -0.000012441 0.000281423 13 1 -0.000050828 -0.000011425 0.000048591 14 1 -0.000007008 0.000017982 -0.000026813 15 1 0.000086179 0.000007577 -0.000091802 16 1 0.000054148 -0.000009593 -0.000054566 17 16 0.002942741 -0.000078728 -0.002938918 18 8 0.000546176 0.000865042 0.000063216 19 8 0.002228506 0.000629591 -0.003367209 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367209 RMS 0.000933665 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005961893 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.85108 # 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 0.511012 -0.364618 1.784737 2 6 0 -0.018275 0.812067 1.386328 3 6 0 -1.172588 0.885556 0.471859 4 6 0 -1.699110 -0.404282 -0.051187 5 6 0 -0.989640 -1.634594 0.349845 6 6 0 0.020402 -1.624009 1.243306 7 1 0 -1.345558 3.015171 0.543416 8 1 0 1.334626 -0.411712 2.498862 9 1 0 0.357928 1.761388 1.771155 10 6 0 -1.712717 2.075391 0.159509 11 6 0 -2.783388 -0.480531 -0.840205 12 1 0 -1.329122 -2.561775 -0.114594 13 1 0 0.519508 -2.537494 1.561396 14 1 0 -3.169966 -1.412587 -1.226835 15 1 0 -3.356614 0.377959 -1.158227 16 1 0 -2.564255 2.192594 -0.494650 17 16 0 1.467416 0.360504 -0.897597 18 8 0 2.754747 0.561650 -0.347899 19 8 0 0.799104 -0.757505 -1.450124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350355 0.000000 3 C 2.474084 1.474481 0.000000 4 C 2.873470 2.524116 1.488114 0.000000 5 C 2.433868 2.829134 2.529726 1.475752 0.000000 6 C 1.455991 2.440576 2.883794 2.473898 1.348544 7 H 4.051012 2.706631 2.137826 3.488726 4.667383 8 H 1.091116 2.136752 3.475309 3.963126 3.393513 9 H 2.131553 1.091252 2.190373 3.498923 3.920301 10 C 3.679671 2.443810 1.343506 2.488645 3.784581 11 C 4.213885 3.778109 2.486439 1.343138 2.442460 12 H 3.438176 3.918405 3.500360 2.189906 1.091154 13 H 2.184341 3.396971 3.970837 3.474664 2.135559 14 H 4.870052 4.659491 3.486622 2.135941 2.699820 15 H 4.916400 4.219919 2.772148 2.141204 3.453580 16 H 4.603499 3.453397 2.139912 2.772886 4.223737 17 S 2.938610 2.761793 3.020051 3.365738 3.402007 18 O 3.231170 3.280230 4.025032 4.567046 4.396677 19 O 3.271343 3.343221 3.206437 2.884938 2.684917 6 7 8 9 10 6 C 0.000000 7 H 4.886479 0.000000 8 H 2.184781 4.769768 0.000000 9 H 3.442885 2.445645 2.491156 0.000000 10 C 4.226568 1.079526 4.576522 2.642645 0.000000 11 C 3.675568 4.025132 5.302089 4.659750 2.945929 12 H 2.131787 5.615654 4.306795 5.009184 4.661071 13 H 1.088459 5.945321 2.462155 4.307028 5.312892 14 H 4.040389 5.105614 5.930761 5.613207 4.026352 15 H 4.602116 3.727576 6.000468 4.928791 2.705569 16 H 4.926195 1.799843 5.562805 3.722763 1.080175 17 S 3.258160 4.127541 3.485668 3.211803 3.764512 18 O 3.845215 4.860732 3.326894 3.416798 4.744166 19 O 2.934582 4.775653 4.000106 4.112918 4.114057 11 12 13 14 15 11 C 0.000000 12 H 2.640640 0.000000 13 H 4.572517 2.495389 0.000000 14 H 1.080580 2.438528 4.759398 0.000000 15 H 1.080153 3.720474 5.560624 1.801554 0.000000 16 H 2.704260 4.926867 6.009214 3.728312 2.088317 17 S 4.333585 4.119883 3.917087 4.975697 4.831097 18 O 5.656805 5.146669 4.271580 6.306534 6.167586 19 O 3.644580 3.093280 3.509386 4.028959 4.317925 16 17 18 19 16 H 0.000000 17 S 4.446716 0.000000 18 O 5.565366 1.414161 0.000000 19 O 4.574735 1.414875 2.603768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4295168 0.8453117 0.8091111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1739499944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.810891201706E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-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 -0.000378658 -0.000156760 0.000427919 2 6 -0.000920603 -0.000203696 0.001122202 3 6 -0.000677134 -0.000171051 0.000799874 4 6 -0.000886713 -0.000185324 0.000905704 5 6 -0.001519686 -0.000310408 0.001689565 6 6 -0.000733177 -0.000168968 0.000729236 7 1 0.000022803 -0.000012462 -0.000029064 8 1 -0.000007115 -0.000013125 -0.000001966 9 1 -0.000101302 -0.000021449 0.000118938 10 6 0.000044819 -0.000144629 -0.000046732 11 6 -0.000044342 0.000084648 -0.000111220 12 1 -0.000195406 -0.000007925 0.000248168 13 1 -0.000057303 -0.000012377 0.000055354 14 1 -0.000009262 0.000013365 -0.000017728 15 1 0.000073442 0.000002849 -0.000075591 16 1 0.000041879 -0.000008447 -0.000040095 17 16 0.002726932 -0.000033471 -0.002727890 18 8 0.000498282 0.000775201 0.000062791 19 8 0.002122545 0.000574028 -0.003109468 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109468 RMS 0.000858969 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005849575 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.15428 # 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 0.507653 -0.365828 1.788521 2 6 0 -0.025828 0.810327 1.395442 3 6 0 -1.178032 0.883865 0.478496 4 6 0 -1.706087 -0.405739 -0.043423 5 6 0 -1.002328 -1.637023 0.363871 6 6 0 0.014031 -1.625525 1.249740 7 1 0 -1.343429 3.014377 0.540862 8 1 0 1.333997 -0.413172 2.499391 9 1 0 0.348587 1.759507 1.782248 10 6 0 -1.712605 2.074424 0.159320 11 6 0 -2.784190 -0.480031 -0.841118 12 1 0 -1.349470 -2.565616 -0.092004 13 1 0 0.513378 -2.539021 1.567580 14 1 0 -3.171191 -1.411628 -1.228404 15 1 0 -3.351317 0.379810 -1.166358 16 1 0 -2.561171 2.192142 -0.498602 17 16 0 1.476005 0.360482 -0.906269 18 8 0 2.758066 0.566520 -0.347400 19 8 0 0.812649 -0.753995 -1.469819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349983 0.000000 3 C 2.473749 1.474371 0.000000 4 C 2.873718 2.524365 1.488060 0.000000 5 C 2.434257 2.829702 2.529603 1.475542 0.000000 6 C 1.456291 2.440531 2.883204 2.473651 1.348288 7 H 4.050796 2.706329 2.137832 3.488568 4.667248 8 H 1.091065 2.136534 3.475142 3.963341 3.393623 9 H 2.131289 1.091214 2.190224 3.499007 3.920865 10 C 3.679493 2.443595 1.343530 2.488445 3.784333 11 C 4.214769 3.778331 2.486230 1.343184 2.442470 12 H 3.438655 3.919377 3.500540 2.189658 1.091153 13 H 2.184403 3.396838 3.970280 3.474514 2.135388 14 H 4.871287 4.659932 3.486472 2.136007 2.700021 15 H 4.917208 4.219839 2.771784 2.141227 3.453544 16 H 4.603458 3.453228 2.139950 2.772606 4.223311 17 S 2.954170 2.784912 3.038982 3.384865 3.427159 18 O 3.239721 3.293480 4.034312 4.578903 4.416116 19 O 3.295524 3.370441 3.231305 2.915462 2.726958 6 7 8 9 10 6 C 0.000000 7 H 4.886092 0.000000 8 H 2.184889 4.769963 0.000000 9 H 3.442954 2.445129 2.491157 0.000000 10 C 4.226098 1.079526 4.576664 2.642267 0.000000 11 C 3.676123 4.024493 5.303106 4.659599 2.945235 12 H 2.131474 5.615770 4.306894 5.010280 4.661008 13 H 1.088506 5.944923 2.461894 4.307039 5.312445 14 H 4.041360 5.104952 5.932124 5.613284 4.025644 15 H 4.602658 3.726547 6.001559 4.928197 2.704536 16 H 4.925743 1.799847 5.563089 3.722383 1.080178 17 S 3.275662 4.133588 3.495315 3.233645 3.773633 18 O 3.858192 4.858320 3.330464 3.429899 4.745254 19 O 2.965359 4.784573 4.017784 4.136301 4.126858 11 12 13 14 15 11 C 0.000000 12 H 2.639935 0.000000 13 H 4.573316 2.495021 0.000000 14 H 1.080571 2.437573 4.760735 0.000000 15 H 1.080157 3.719834 5.561462 1.801540 0.000000 16 H 2.703251 4.926439 6.008816 3.727184 2.086810 17 S 4.342806 4.148299 3.931119 4.984033 4.834362 18 O 5.661769 5.171785 4.283709 6.312316 6.166855 19 O 3.661635 3.139284 3.535771 4.044966 4.326224 16 17 18 19 16 H 0.000000 17 S 4.451962 0.000000 18 O 5.564152 1.413671 0.000000 19 O 4.583192 1.414104 2.605424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222711 0.8390530 0.8052612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7032856092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857127656150E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.96D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396608 -0.000157119 0.000427586 2 6 -0.000793960 -0.000183898 0.000950445 3 6 -0.000604836 -0.000151408 0.000702068 4 6 -0.000799474 -0.000162525 0.000804910 5 6 -0.001366405 -0.000267240 0.001500832 6 6 -0.000736739 -0.000162499 0.000730080 7 1 0.000017600 -0.000011937 -0.000020630 8 1 -0.000012910 -0.000013240 0.000004198 9 1 -0.000082550 -0.000018410 0.000097034 10 6 0.000003233 -0.000130765 0.000011493 11 6 -0.000073526 0.000056528 -0.000050920 12 1 -0.000171787 -0.000004745 0.000217422 13 1 -0.000062119 -0.000012921 0.000060701 14 1 -0.000011813 0.000009704 -0.000009730 15 1 0.000061479 -0.000000566 -0.000061189 16 1 0.000030579 -0.000007414 -0.000027618 17 16 0.002529077 0.000004063 -0.002536212 18 8 0.000453489 0.000692241 0.000062458 19 8 0.002017270 0.000522151 -0.002862928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862928 RMS 0.000790478 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005669106 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.45747 # 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 0.503823 -0.367139 1.792637 2 6 0 -0.032929 0.808591 1.403877 3 6 0 -1.183347 0.882245 0.484858 4 6 0 -1.712970 -0.407128 -0.035893 5 6 0 -1.014766 -1.639319 0.377493 6 6 0 0.007044 -1.627109 1.256727 7 1 0 -1.341693 3.013515 0.538969 8 1 0 1.332617 -0.414735 2.500557 9 1 0 0.340293 1.757640 1.792048 10 6 0 -1.712852 2.073450 0.159631 11 6 0 -2.785296 -0.479706 -0.841555 12 1 0 -1.369014 -2.569120 -0.070368 13 1 0 0.506151 -2.540699 1.574821 14 1 0 -3.172792 -1.410920 -1.229248 15 1 0 -3.346628 0.381336 -1.173612 16 1 0 -2.558850 2.191679 -0.501501 17 16 0 1.484720 0.360590 -0.915092 18 8 0 2.761393 0.571280 -0.346851 19 8 0 0.826686 -0.750544 -1.489635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349659 0.000000 3 C 2.473417 1.474273 0.000000 4 C 2.873899 2.524568 1.488008 0.000000 5 C 2.434582 2.830147 2.529473 1.475355 0.000000 6 C 1.456541 2.440468 2.882650 2.473392 1.348072 7 H 4.050486 2.706033 2.137828 3.488425 4.667100 8 H 1.091015 2.136340 3.474949 3.963487 3.393702 9 H 2.131063 1.091177 2.190101 3.499068 3.921286 10 C 3.679244 2.443391 1.343547 2.488273 3.784105 11 C 4.215442 3.778518 2.486066 1.343221 2.442449 12 H 3.439044 3.920134 3.500667 2.189452 1.091146 13 H 2.184447 3.396700 3.969757 3.474337 2.135244 14 H 4.872245 4.660291 3.486354 2.136066 2.700160 15 H 4.917807 4.219786 2.771501 2.141243 3.453484 16 H 4.603324 3.453067 2.139983 2.772382 4.222958 17 S 2.970446 2.807415 3.057869 3.404057 3.452223 18 O 3.248794 3.305995 4.043441 4.590632 4.435178 19 O 3.320324 3.397389 3.256510 2.946380 2.768941 6 7 8 9 10 6 C 0.000000 7 H 4.885658 0.000000 8 H 2.184972 4.769974 0.000000 9 H 3.442985 2.444689 2.491165 0.000000 10 C 4.225613 1.079526 4.576667 2.641955 0.000000 11 C 3.676478 4.023982 5.303879 4.659495 2.944676 12 H 2.131221 5.615857 4.306952 5.011105 4.660964 13 H 1.088549 5.944477 2.461657 4.307019 5.311978 14 H 4.042051 5.104424 5.933173 5.613357 4.025078 15 H 4.602990 3.725730 6.002381 4.927752 2.703704 16 H 4.925274 1.799851 5.563205 3.722067 1.080178 17 S 3.294127 4.140159 3.505841 3.254239 3.783304 18 O 3.871797 4.856388 3.334870 3.441520 4.746779 19 O 2.997113 4.794292 4.036132 4.158968 4.140565 11 12 13 14 15 11 C 0.000000 12 H 2.639363 0.000000 13 H 4.573860 2.494734 0.000000 14 H 1.080564 2.436811 4.761705 0.000000 15 H 1.080161 3.719314 5.562021 1.801526 0.000000 16 H 2.702446 4.926134 6.008390 3.726294 2.085587 17 S 4.352533 4.176189 3.946485 4.992931 4.838304 18 O 5.667016 5.196039 4.296901 6.318410 6.166647 19 O 3.679643 3.184750 3.563466 4.061985 4.335617 16 17 18 19 16 H 0.000000 17 S 4.458072 0.000000 18 O 5.563685 1.413217 0.000000 19 O 4.592923 1.413410 2.606965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151485 0.8327728 0.8012638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2318588978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000306 -0.000097 0.000292 Rot= 1.000000 0.000068 0.000038 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899404005389E-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.77D-08 Max=5.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407807 -0.000155903 0.000425965 2 6 -0.000683140 -0.000165190 0.000801898 3 6 -0.000538388 -0.000134613 0.000614297 4 6 -0.000717720 -0.000142297 0.000712958 5 6 -0.001226208 -0.000229591 0.001328247 6 6 -0.000730745 -0.000155597 0.000724223 7 1 0.000012512 -0.000011218 -0.000013270 8 1 -0.000017586 -0.000013295 0.000009649 9 1 -0.000066392 -0.000015658 0.000078067 10 6 -0.000035241 -0.000117578 0.000060036 11 6 -0.000100555 0.000035224 -0.000000252 12 1 -0.000150805 -0.000002624 0.000189303 13 1 -0.000065336 -0.000013031 0.000064483 14 1 -0.000014333 0.000006895 -0.000002962 15 1 0.000050454 -0.000002870 -0.000048613 16 1 0.000020504 -0.000006495 -0.000017087 17 16 0.002348378 0.000034395 -0.002362622 18 8 0.000411413 0.000616328 0.000061906 19 8 0.001910995 0.000473116 -0.002626226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626226 RMS 0.000727650 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 69 Maximum DWI gradient std dev = 0.005444457 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.76067 # 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 0.499536 -0.368545 1.797099 2 6 0 -0.039594 0.806867 1.411659 3 6 0 -1.188524 0.880695 0.490937 4 6 0 -1.719736 -0.408449 -0.028620 5 6 0 -1.026926 -1.641487 0.390672 6 6 0 -0.000515 -1.628755 1.264241 7 1 0 -1.340411 3.012595 0.537748 8 1 0 1.330494 -0.416401 2.502382 9 1 0 0.333020 1.755806 1.800585 10 6 0 -1.713486 2.072473 0.160437 11 6 0 -2.786725 -0.479528 -0.841521 12 1 0 -1.387725 -2.572304 -0.049761 13 1 0 0.497897 -2.542513 1.583073 14 1 0 -3.174810 -1.410422 -1.229376 15 1 0 -3.342584 0.382579 -1.179969 16 1 0 -2.557317 2.191199 -0.503367 17 16 0 1.493569 0.360822 -0.924085 18 8 0 2.764723 0.575918 -0.346247 19 8 0 0.841175 -0.747169 -1.509486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349376 0.000000 3 C 2.473096 1.474185 0.000000 4 C 2.874024 2.524733 1.487958 0.000000 5 C 2.434852 2.830490 2.529341 1.475186 0.000000 6 C 1.456749 2.440392 2.882135 2.473127 1.347889 7 H 4.050121 2.705750 2.137817 3.488296 4.666946 8 H 1.090966 2.136165 3.474740 3.963577 3.393757 9 H 2.130870 1.091142 2.189998 3.499114 3.921595 10 C 3.678954 2.443201 1.343559 2.488123 3.783896 11 C 4.215940 3.778672 2.485940 1.343252 2.442404 12 H 3.439360 3.920714 3.500748 2.189280 1.091136 13 H 2.184479 3.396560 3.969273 3.474144 2.135124 14 H 4.872974 4.660581 3.486262 2.136119 2.700250 15 H 4.918232 4.219752 2.771286 2.141253 3.453408 16 H 4.603128 3.452917 2.140014 2.772201 4.222663 17 S 2.987460 2.829354 3.076715 3.423298 3.477171 18 O 3.258376 3.317795 4.052397 4.602200 4.453823 19 O 3.345680 3.424014 3.281967 2.977577 2.810730 6 7 8 9 10 6 C 0.000000 7 H 4.885207 0.000000 8 H 2.185036 4.769857 0.000000 9 H 3.442988 2.444309 2.491175 0.000000 10 C 4.225133 1.079527 4.576573 2.641695 0.000000 11 C 3.676673 4.023573 5.304448 4.659426 2.944227 12 H 2.131018 5.615916 4.306979 5.011714 4.660929 13 H 1.088587 5.944014 2.461443 4.306976 5.311516 14 H 4.042517 5.104002 5.933958 5.613425 4.024625 15 H 4.603157 3.725083 6.002978 4.927426 2.703034 16 H 4.924808 1.799854 5.563199 3.721803 1.080177 17 S 3.313529 4.147325 3.517292 3.273634 3.793566 18 O 3.885974 4.854994 3.340119 3.451696 4.748764 19 O 3.029719 4.804822 4.055111 4.180870 4.155156 11 12 13 14 15 11 C 0.000000 12 H 2.638901 0.000000 13 H 4.574200 2.494515 0.000000 14 H 1.080557 2.436214 4.762381 0.000000 15 H 1.080164 3.718895 5.562361 1.801511 0.000000 16 H 2.701807 4.925919 6.007961 3.725596 2.084597 17 S 4.362789 4.203514 3.963150 5.002426 4.842967 18 O 5.672551 5.219390 4.311078 6.324833 6.166982 19 O 3.698577 3.229537 3.592356 4.080012 4.346119 16 17 18 19 16 H 0.000000 17 S 4.465083 0.000000 18 O 5.563985 1.412797 0.000000 19 O 4.603915 1.412783 2.608395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081620 0.8264819 0.7971168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7603376770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938077716302E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.80D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.57D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412752 -0.000152857 0.000422136 2 6 -0.000587671 -0.000148049 0.000675699 3 6 -0.000478517 -0.000120090 0.000536898 4 6 -0.000642341 -0.000124403 0.000630091 5 6 -0.001098308 -0.000196910 0.001171700 6 6 -0.000715889 -0.000147990 0.000710980 7 1 0.000007772 -0.000010366 -0.000007001 8 1 -0.000021218 -0.000013231 0.000014289 9 1 -0.000052852 -0.000013352 0.000062039 10 6 -0.000069192 -0.000105171 0.000099200 11 6 -0.000124116 0.000019652 0.000040825 12 1 -0.000132239 -0.000001310 0.000163889 13 1 -0.000067052 -0.000012718 0.000066631 14 1 -0.000016570 0.000004822 0.000002528 15 1 0.000040505 -0.000004275 -0.000037817 16 1 0.000011860 -0.000005675 -0.000008428 17 16 0.002183808 0.000058471 -0.002205523 18 8 0.000371731 0.000547317 0.000060836 19 8 0.001803042 0.000426138 -0.002398971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398971 RMS 0.000669960 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 = 0.005202973 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.06386 # 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 0.494815 -0.370036 1.801906 2 6 0 -0.045853 0.805161 1.418838 3 6 0 -1.193563 0.879211 0.496741 4 6 0 -1.726375 -0.409703 -0.021615 5 6 0 -1.038790 -1.643530 0.403379 6 6 0 -0.008591 -1.630455 1.272232 7 1 0 -1.339624 3.011632 0.537194 8 1 0 1.327655 -0.418168 2.504872 9 1 0 0.326698 1.754014 1.807939 10 6 0 -1.714520 2.071496 0.161722 11 6 0 -2.788487 -0.479468 -0.841032 12 1 0 -1.405592 -2.575190 -0.030229 13 1 0 0.488711 -2.544443 1.592252 14 1 0 -3.177262 -1.410092 -1.228826 15 1 0 -3.339204 0.383584 -1.185433 16 1 0 -2.556571 2.190702 -0.504248 17 16 0 1.502560 0.361172 -0.933270 18 8 0 2.768045 0.580428 -0.345590 19 8 0 0.856062 -0.743894 -1.529278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349130 0.000000 3 C 2.472791 1.474105 0.000000 4 C 2.874105 2.524866 1.487911 0.000000 5 C 2.435078 2.830754 2.529208 1.475033 0.000000 6 C 1.456924 2.440308 2.881661 2.472864 1.347734 7 H 4.049734 2.705486 2.137800 3.488176 4.666792 8 H 1.090917 2.136007 3.474525 3.963622 3.393795 9 H 2.130701 1.091108 2.189912 3.499149 3.921818 10 C 3.678646 2.443029 1.343568 2.487991 3.783706 11 C 4.216297 3.778799 2.485845 1.343277 2.442343 12 H 3.439617 3.921155 3.500791 2.189135 1.091123 13 H 2.184499 3.396421 3.968828 3.473944 2.135023 14 H 4.873519 4.660814 3.486194 2.136167 2.700305 15 H 4.918519 4.219729 2.771124 2.141260 3.453320 16 H 4.602900 3.452780 2.140042 2.772051 4.222415 17 S 3.005229 2.850810 3.095541 3.442584 3.501988 18 O 3.268439 3.328924 4.061174 4.613581 4.472017 19 O 3.371506 3.450276 3.307595 3.008938 2.852187 6 7 8 9 10 6 C 0.000000 7 H 4.884762 0.000000 8 H 2.185084 4.769660 0.000000 9 H 3.442968 2.443978 2.491185 0.000000 10 C 4.224673 1.079529 4.576418 2.641476 0.000000 11 C 3.676748 4.023244 5.304851 4.659385 2.943864 12 H 2.130855 5.615951 4.306985 5.012155 4.660898 13 H 1.088621 5.943562 2.461249 4.306913 5.311076 14 H 4.042811 5.103664 5.934533 5.613487 4.024263 15 H 4.603200 3.724567 6.003393 4.927189 2.702494 16 H 4.924361 1.799858 5.563112 3.721579 1.080175 17 S 3.333825 4.155143 3.529700 3.291942 3.804447 18 O 3.900648 4.854175 3.346200 3.460516 4.751215 19 O 3.063017 4.816152 4.074660 4.201997 4.170586 11 12 13 14 15 11 C 0.000000 12 H 2.638532 0.000000 13 H 4.574387 2.494349 0.000000 14 H 1.080551 2.435754 4.762834 0.000000 15 H 1.080167 3.718561 5.562536 1.801495 0.000000 16 H 2.701299 4.925767 6.007550 3.725049 2.083795 17 S 4.373587 4.230255 3.981049 5.012531 4.848378 18 O 5.678370 5.241815 4.326131 6.331583 6.167867 19 O 3.718379 3.273511 3.622275 4.098999 4.357717 16 17 18 19 16 H 0.000000 17 S 4.473007 0.000000 18 O 5.565043 1.412407 0.000000 19 O 4.616125 1.412217 2.609717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013224 0.8201919 0.7928204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2894282639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 0.000028 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973469695629E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-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 -0.000412095 -0.000147900 0.000415545 2 6 -0.000506862 -0.000132719 0.000570615 3 6 -0.000425587 -0.000107345 0.000469769 4 6 -0.000573836 -0.000108602 0.000556218 5 6 -0.000982039 -0.000168663 0.001030927 6 6 -0.000693237 -0.000139576 0.000690280 7 1 0.000003550 -0.000009442 -0.000001799 8 1 -0.000023899 -0.000013014 0.000018056 9 1 -0.000041837 -0.000011551 0.000048852 10 6 -0.000097672 -0.000093632 0.000129583 11 6 -0.000143327 0.000008770 0.000072780 12 1 -0.000115859 -0.000000572 0.000141195 13 1 -0.000067391 -0.000012029 0.000067182 14 1 -0.000018352 0.000003350 0.000006775 15 1 0.000031729 -0.000004987 -0.000028722 16 1 0.000004732 -0.000004947 -0.000001501 17 16 0.002034109 0.000077311 -0.002063184 18 8 0.000334231 0.000484855 0.000059009 19 8 0.001693642 0.000380694 -0.002181579 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181579 RMS 0.000616940 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004970857 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.36706 # 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 0.489687 -0.371602 1.807051 2 6 0 -0.051759 0.803476 1.425485 3 6 0 -1.198478 0.877791 0.502294 4 6 0 -1.732880 -0.410890 -0.014876 5 6 0 -1.050344 -1.645455 0.415600 6 6 0 -0.017115 -1.632195 1.280639 7 1 0 -1.339351 3.010637 0.537286 8 1 0 1.324135 -0.420028 2.508014 9 1 0 0.321222 1.752268 1.814236 10 6 0 -1.715952 2.070523 0.163465 11 6 0 -2.790576 -0.479498 -0.840117 12 1 0 -1.422620 -2.577799 -0.011791 13 1 0 0.478714 -2.546464 1.602242 14 1 0 -3.180141 -1.409891 -1.227654 15 1 0 -3.336485 0.384394 -1.190030 16 1 0 -2.556579 2.190191 -0.504216 17 16 0 1.511705 0.361634 -0.942669 18 8 0 2.771353 0.584802 -0.344880 19 8 0 0.871289 -0.740744 -1.548914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348913 0.000000 3 C 2.472504 1.474032 0.000000 4 C 2.874154 2.524973 1.487867 0.000000 5 C 2.435269 2.830955 2.529077 1.474895 0.000000 6 C 1.457070 2.440220 2.881227 2.472608 1.347602 7 H 4.049349 2.705245 2.137779 3.488064 4.666640 8 H 1.090870 2.135864 3.474309 3.963633 3.393820 9 H 2.130553 1.091076 2.189838 3.499176 3.921976 10 C 3.678341 2.442875 1.343575 2.487871 3.783530 11 C 4.216547 3.778901 2.485774 1.343299 2.442271 12 H 3.439827 3.921485 3.500804 2.189010 1.091108 13 H 2.184511 3.396284 3.968423 3.473744 2.134937 14 H 4.873922 4.660999 3.486144 2.136212 2.700335 15 H 4.918700 4.219712 2.771005 2.141264 3.453227 16 H 4.602659 3.452658 2.140068 2.771923 4.222201 17 S 3.023759 2.871898 3.114390 3.461925 3.526669 18 O 3.278951 3.339456 4.069779 4.624761 4.489738 19 O 3.397703 3.476159 3.333323 3.040357 2.893180 6 7 8 9 10 6 C 0.000000 7 H 4.884339 0.000000 8 H 2.185120 4.769422 0.000000 9 H 3.442933 2.443685 2.491191 0.000000 10 C 4.224245 1.079530 4.576230 2.641289 0.000000 11 C 3.676738 4.022976 5.305126 4.659362 2.943569 12 H 2.130724 5.615963 4.306977 5.012468 4.660864 13 H 1.088652 5.943135 2.461074 4.306836 5.310669 14 H 4.042980 5.103390 5.934942 5.613545 4.023971 15 H 4.603157 3.724153 6.003665 4.927018 2.702055 16 H 4.923943 1.799861 5.562976 3.721388 1.080172 17 S 3.354958 4.163653 3.543076 3.309326 3.815967 18 O 3.915730 4.853945 3.353077 3.468126 4.754123 19 O 3.096824 4.828252 4.094703 4.222376 4.186798 11 12 13 14 15 11 C 0.000000 12 H 2.638237 0.000000 13 H 4.574465 2.494225 0.000000 14 H 1.080545 2.435408 4.763122 0.000000 15 H 1.080169 3.718294 5.562594 1.801477 0.000000 16 H 2.700893 4.925655 6.007168 3.724619 2.083146 17 S 4.384933 4.256414 4.000084 5.023239 4.854549 18 O 5.684456 5.263307 4.341924 6.338641 6.169288 19 O 3.738970 3.316555 3.653016 4.118866 4.370366 16 17 18 19 16 H 0.000000 17 S 4.481829 0.000000 18 O 5.566823 1.412044 0.000000 19 O 4.629476 1.411701 2.610941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3946373 0.8139147 0.7883765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8197987494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100586733365E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406606 -0.000141160 0.000406077 2 6 -0.000439736 -0.000119199 0.000484950 3 6 -0.000379628 -0.000095979 0.000412516 4 6 -0.000512424 -0.000094660 0.000491051 5 6 -0.000876744 -0.000144325 0.000905354 6 6 -0.000664094 -0.000130381 0.000662667 7 1 -0.000000065 -0.000008498 0.000002418 8 1 -0.000025738 -0.000012631 0.000020951 9 1 -0.000033179 -0.000010232 0.000038348 10 6 -0.000120227 -0.000083005 0.000151970 11 6 -0.000157715 0.000001609 0.000096389 12 1 -0.000101445 -0.000000217 0.000121171 13 1 -0.000066507 -0.000011052 0.000066266 14 1 -0.000019582 0.000002357 0.000009859 15 1 0.000024162 -0.000005192 -0.000021193 16 1 -0.000000878 -0.000004302 0.000003835 17 16 0.001897956 0.000091886 -0.001933877 18 8 0.000298770 0.000428492 0.000056272 19 8 0.001583680 0.000336489 -0.001975024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975024 RMS 0.000568193 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004772896 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.67027 # 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 0.484184 -0.373229 1.812521 2 6 0 -0.057375 0.801816 1.431689 3 6 0 -1.203289 0.876432 0.507630 4 6 0 -1.739255 -0.412012 -0.008391 5 6 0 -1.061583 -1.647266 0.427329 6 6 0 -0.026013 -1.633960 1.289388 7 1 0 -1.339590 3.009622 0.537995 8 1 0 1.319980 -0.421969 2.511781 9 1 0 0.316454 1.750566 1.819640 10 6 0 -1.717767 2.069560 0.165632 11 6 0 -2.792978 -0.479591 -0.838815 12 1 0 -1.438826 -2.580155 0.005559 13 1 0 0.468041 -2.548547 1.612904 14 1 0 -3.183421 -1.409782 -1.225936 15 1 0 -3.334407 0.385050 -1.193805 16 1 0 -2.557281 2.189672 -0.503362 17 16 0 1.521014 0.362199 -0.952310 18 8 0 2.774636 0.589038 -0.344122 19 8 0 0.886796 -0.737750 -1.568306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348721 0.000000 3 C 2.472238 1.473965 0.000000 4 C 2.874180 2.525061 1.487826 0.000000 5 C 2.435431 2.831108 2.528948 1.474770 0.000000 6 C 1.457193 2.440130 2.880831 2.472364 1.347489 7 H 4.048981 2.705027 2.137756 3.487958 4.666491 8 H 1.090822 2.135732 3.474097 3.963620 3.393837 9 H 2.130420 1.091046 2.189772 3.499197 3.922088 10 C 3.678050 2.442740 1.343579 2.487759 3.783367 11 C 4.216715 3.778983 2.485723 1.343317 2.442195 12 H 3.440000 3.921731 3.500791 2.188903 1.091093 13 H 2.184517 3.396149 3.968054 3.473548 2.134864 14 H 4.874218 4.661148 3.486108 2.136253 2.700349 15 H 4.918803 4.219698 2.770920 2.141266 3.453131 16 H 4.602422 3.452549 2.140093 2.771808 4.222013 17 S 3.043052 2.892754 3.133319 3.481342 3.551219 18 O 3.289869 3.349487 4.078230 4.635734 4.506968 19 O 3.424174 3.501670 3.359099 3.071740 2.933591 6 7 8 9 10 6 C 0.000000 7 H 4.883945 0.000000 8 H 2.185146 4.769167 0.000000 9 H 3.442886 2.443423 2.491191 0.000000 10 C 4.223851 1.079532 4.576029 2.641128 0.000000 11 C 3.676671 4.022754 5.305302 4.659350 2.943325 12 H 2.130620 5.615954 4.306961 5.012687 4.660824 13 H 1.088679 5.942743 2.460917 4.306749 5.310298 14 H 4.043061 5.103166 5.935227 5.613596 4.023733 15 H 4.603055 3.723816 6.003829 4.926892 2.701697 16 H 4.923558 1.799865 5.562814 3.721223 1.080168 17 S 3.376855 4.172879 3.557423 3.325994 3.828131 18 O 3.931121 4.854298 3.360706 3.474719 4.757466 19 O 3.130947 4.841084 4.115152 4.242073 4.203722 11 12 13 14 15 11 C 0.000000 12 H 2.638004 0.000000 13 H 4.574467 2.494133 0.000000 14 H 1.080539 2.435152 4.763295 0.000000 15 H 1.080170 3.718083 5.562573 1.801458 0.000000 16 H 2.700564 4.925565 6.006819 3.724276 2.082618 17 S 4.396819 4.282010 4.020139 5.034531 4.861477 18 O 5.690783 5.283873 4.358299 6.345969 6.171221 19 O 3.760257 3.358574 3.684351 4.139506 4.384003 16 17 18 19 16 H 0.000000 17 S 4.491514 0.000000 18 O 5.569265 1.411706 0.000000 19 O 4.643874 1.411231 2.612075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3881101 0.8076610 0.7837887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3520210636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 0.000020 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103552923788E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.71D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-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 -0.000397144 -0.000132908 0.000393984 2 6 -0.000385111 -0.000107329 0.000416741 3 6 -0.000340356 -0.000085685 0.000364443 4 6 -0.000457992 -0.000082337 0.000434087 5 6 -0.000781748 -0.000123391 0.000794173 6 6 -0.000629869 -0.000120563 0.000629119 7 1 -0.000003032 -0.000007573 0.000005732 8 1 -0.000026852 -0.000012094 0.000023029 9 1 -0.000026634 -0.000009299 0.000030300 10 6 -0.000136890 -0.000073298 0.000167332 11 6 -0.000167218 -0.000002669 0.000112655 12 1 -0.000088786 -0.000000100 0.000103676 13 1 -0.000064564 -0.000009890 0.000064084 14 1 -0.000020245 0.000001725 0.000011922 15 1 0.000017796 -0.000005048 -0.000015078 16 1 -0.000005065 -0.000003728 0.000007759 17 16 0.001774071 0.000102957 -0.001815957 18 8 0.000265217 0.000377752 0.000052546 19 8 0.001474423 0.000293476 -0.001780546 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815957 RMS 0.000523404 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004629991 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.97348 # 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 0.478338 -0.374901 1.818298 2 6 0 -0.062779 0.800181 1.437555 3 6 0 -1.208026 0.875131 0.512794 4 6 0 -1.745512 -0.413070 -0.002142 5 6 0 -1.072504 -1.648967 0.438572 6 6 0 -0.035206 -1.635731 1.298398 7 1 0 -1.340325 3.008599 0.539283 8 1 0 1.315239 -0.423976 2.516138 9 1 0 0.312233 1.748903 1.824347 10 6 0 -1.719944 2.068615 0.168190 11 6 0 -2.795670 -0.479724 -0.837169 12 1 0 -1.454236 -2.582278 0.021847 13 1 0 0.456839 -2.550662 1.624080 14 1 0 -3.187059 -1.409731 -1.223759 15 1 0 -3.332937 0.385589 -1.196817 16 1 0 -2.558599 2.189154 -0.501795 17 16 0 1.530501 0.362860 -0.962218 18 8 0 2.777884 0.593133 -0.343323 19 8 0 0.902523 -0.734944 -1.587376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348551 0.000000 3 C 2.471992 1.473903 0.000000 4 C 2.874189 2.525132 1.487787 0.000000 5 C 2.435570 2.831226 2.528823 1.474655 0.000000 6 C 1.457297 2.440039 2.880470 2.472134 1.347392 7 H 4.048640 2.704834 2.137730 3.487856 4.666347 8 H 1.090776 2.135611 3.473893 3.963590 3.393848 9 H 2.130299 1.091016 2.189711 3.499214 3.922167 10 C 3.677780 2.442623 1.343583 2.487655 3.783213 11 C 4.216826 3.779050 2.485688 1.343333 2.442118 12 H 3.440144 3.921914 3.500761 2.188808 1.091076 13 H 2.184518 3.396019 3.967718 3.473362 2.134800 14 H 4.874435 4.661269 3.486084 2.136291 2.700355 15 H 4.918850 4.219685 2.770861 2.141267 3.453038 16 H 4.602195 3.452455 2.140116 2.771703 4.221841 17 S 3.063105 2.913538 3.152398 3.500867 3.575654 18 O 3.301152 3.359131 4.086556 4.646499 4.523700 19 O 3.450823 3.526844 3.384889 3.103008 2.973321 6 7 8 9 10 6 C 0.000000 7 H 4.883584 0.000000 8 H 2.185164 4.768915 0.000000 9 H 3.442831 2.443188 2.491185 0.000000 10 C 4.223492 1.079533 4.575828 2.640987 0.000000 11 C 3.676569 4.022567 5.305407 4.659346 2.943121 12 H 2.130535 5.615926 4.306942 5.012838 4.660775 13 H 1.088704 5.942387 2.460775 4.306655 5.309963 14 H 4.043084 5.102978 5.935421 5.613641 4.023535 15 H 4.602919 3.723537 6.003913 4.926796 2.701401 16 H 4.923206 1.799868 5.562642 3.721079 1.080163 17 S 3.399440 4.182832 3.572731 3.342191 3.840938 18 O 3.946715 4.855215 3.369029 3.480522 4.761212 19 O 3.165193 4.854602 4.135924 4.261196 4.221289 11 12 13 14 15 11 C 0.000000 12 H 2.637818 0.000000 13 H 4.574422 2.494064 0.000000 14 H 1.080532 2.434969 4.763391 0.000000 15 H 1.080171 3.717915 5.562502 1.801438 0.000000 16 H 2.700294 4.925483 6.006502 3.723999 2.082187 17 S 4.409233 4.307073 4.041077 5.046370 4.869146 18 O 5.697316 5.303530 4.375086 6.353516 6.173626 19 O 3.782139 3.399494 3.716035 4.160797 4.398551 16 17 18 19 16 H 0.000000 17 S 4.502008 0.000000 18 O 5.572293 1.411390 0.000000 19 O 4.659206 1.410799 2.613128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3817403 0.8014400 0.7790620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8865407793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000419 -0.000107 0.000411 Rot= 1.000000 0.000054 0.000017 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106269056299E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384608 -0.000123551 0.000379817 2 6 -0.000341625 -0.000096832 0.000363806 3 6 -0.000307256 -0.000076238 0.000324674 4 6 -0.000410135 -0.000071409 0.000384666 5 6 -0.000696299 -0.000105362 0.000696253 6 6 -0.000591987 -0.000110332 0.000591007 7 1 -0.000005377 -0.000006692 0.000008263 8 1 -0.000027366 -0.000011425 0.000024386 9 1 -0.000021911 -0.000008629 0.000024426 10 6 -0.000148073 -0.000064469 0.000176705 11 6 -0.000172133 -0.000004788 0.000122732 12 1 -0.000077689 -0.000000120 0.000088517 13 1 -0.000061755 -0.000008653 0.000060885 14 1 -0.000020356 0.000001350 0.000013097 15 1 0.000012551 -0.000004671 -0.000010188 16 1 -0.000007977 -0.000003212 0.000010451 17 16 0.001661212 0.000111065 -0.001707991 18 8 0.000233443 0.000332159 0.000047840 19 8 0.001367342 0.000251809 -0.001599346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707991 RMS 0.000482318 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 68 Maximum DWI gradient std dev = 0.004563716 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.27670 # 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 0.472179 -0.376601 1.824364 2 6 0 -0.068056 0.798574 1.443196 3 6 0 -1.212723 0.873887 0.517839 4 6 0 -1.751661 -0.414064 0.003899 5 6 0 -1.083110 -1.650561 0.449337 6 6 0 -0.044612 -1.637490 1.307586 7 1 0 -1.341529 3.007580 0.541109 8 1 0 1.309963 -0.426030 2.521046 9 1 0 0.308383 1.747275 1.828571 10 6 0 -1.722450 2.067693 0.171099 11 6 0 -2.798621 -0.479876 -0.835223 12 1 0 -1.468879 -2.584189 0.037109 13 1 0 0.445256 -2.552780 1.635606 14 1 0 -3.190995 -1.409709 -1.221213 15 1 0 -3.332033 0.386042 -1.199130 16 1 0 -2.560442 2.188649 -0.499631 17 16 0 1.540176 0.363609 -0.972420 18 8 0 2.781086 0.597085 -0.342490 19 8 0 0.918417 -0.732360 -1.606058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348399 0.000000 3 C 2.471766 1.473846 0.000000 4 C 2.874189 2.525192 1.487752 0.000000 5 C 2.435693 2.831317 2.528702 1.474551 0.000000 6 C 1.457386 2.439949 2.880139 2.471920 1.347308 7 H 4.048328 2.704663 2.137703 3.487757 4.666206 8 H 1.090730 2.135498 3.473697 3.963549 3.393856 9 H 2.130187 1.090987 2.189655 3.499228 3.922222 10 C 3.677534 2.442522 1.343585 2.487555 3.783066 11 C 4.216896 3.779103 2.485664 1.343348 2.442044 12 H 3.440267 3.922050 3.500716 2.188724 1.091060 13 H 2.184516 3.395892 3.967410 3.473185 2.134745 14 H 4.874597 4.661367 3.486069 2.136326 2.700357 15 H 4.918859 4.219671 2.770821 2.141267 3.452948 16 H 4.601983 3.452372 2.140137 2.771603 4.221680 17 S 3.083915 2.934417 3.171704 3.520534 3.599986 18 O 3.312760 3.368514 4.094789 4.657060 4.539925 19 O 3.477570 3.551738 3.410678 3.134101 3.012284 6 7 8 9 10 6 C 0.000000 7 H 4.883253 0.000000 8 H 2.185177 4.768673 0.000000 9 H 3.442770 2.442977 2.491172 0.000000 10 C 4.223165 1.079534 4.575635 2.640863 0.000000 11 C 3.676448 4.022407 5.305461 4.659343 2.942948 12 H 2.130467 5.615881 4.306920 5.012941 4.660715 13 H 1.088725 5.942064 2.460648 4.306558 5.309661 14 H 4.043073 5.102817 5.935550 5.613677 4.023368 15 H 4.602765 3.723304 6.003940 4.926718 2.701155 16 H 4.922883 1.799871 5.562470 3.720953 1.080158 17 S 3.422628 4.193516 3.588988 3.358183 3.854382 18 O 3.962405 4.856665 3.377989 3.485786 4.765322 19 O 3.199377 4.868761 4.156939 4.279884 4.239429 11 12 13 14 15 11 C 0.000000 12 H 2.637672 0.000000 13 H 4.574349 2.494012 0.000000 14 H 1.080525 2.434843 4.763439 0.000000 15 H 1.080171 3.717782 5.562402 1.801417 0.000000 16 H 2.700070 4.925402 6.006214 3.723769 2.081836 17 S 4.422154 4.331636 4.062754 5.058709 4.877532 18 O 5.704013 5.322294 4.392108 6.361221 6.176455 19 O 3.804512 3.439252 3.747826 4.182604 4.413925 16 17 18 19 16 H 0.000000 17 S 4.513243 0.000000 18 O 5.575813 1.411092 0.000000 19 O 4.675353 1.410400 2.614108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755231 0.7952593 0.7742034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4236788170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108756806795E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369889 -0.000113519 0.000364293 2 6 -0.000307805 -0.000087404 0.000323859 3 6 -0.000279634 -0.000067502 0.000292199 4 6 -0.000368277 -0.000061649 0.000342035 5 6 -0.000619606 -0.000089796 0.000610295 6 6 -0.000551805 -0.000099946 0.000549827 7 1 -0.000007152 -0.000005866 0.000010129 8 1 -0.000027413 -0.000010654 0.000025164 9 1 -0.000018711 -0.000008087 0.000020437 10 6 -0.000154452 -0.000056432 0.000181167 11 6 -0.000172987 -0.000005325 0.000127796 12 1 -0.000067935 -0.000000203 0.000075455 13 1 -0.000058272 -0.000007441 0.000056950 14 1 -0.000019986 0.000001152 0.000013552 15 1 0.000008309 -0.000004158 -0.000006331 16 1 -0.000009816 -0.000002744 0.000012103 17 16 0.001558252 0.000116551 -0.001608749 18 8 0.000203359 0.000291282 0.000042245 19 8 0.001263818 0.000211743 -0.001432422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608749 RMS 0.000444731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004595609 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.57992 # 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 0.465734 -0.378310 1.830705 2 6 0 -0.073293 0.797000 1.448732 3 6 0 -1.217416 0.872702 0.522818 4 6 0 -1.757716 -0.414993 0.009757 5 6 0 -1.093398 -1.652050 0.459636 6 6 0 -0.054153 -1.639220 1.316870 7 1 0 -1.343171 3.006575 0.543432 8 1 0 1.304196 -0.428112 2.526472 9 1 0 0.304721 1.745676 1.832536 10 6 0 -1.725251 2.066805 0.174323 11 6 0 -2.801799 -0.480027 -0.833025 12 1 0 -1.482779 -2.585904 0.051380 13 1 0 0.433443 -2.554871 1.647319 14 1 0 -3.195166 -1.409691 -1.218390 15 1 0 -3.331648 0.386440 -1.200808 16 1 0 -2.562710 2.188167 -0.496991 17 16 0 1.550048 0.364433 -0.982939 18 8 0 2.784230 0.600891 -0.341635 19 8 0 0.934429 -0.730031 -1.624302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348261 0.000000 3 C 2.471557 1.473793 0.000000 4 C 2.874182 2.525244 1.487721 0.000000 5 C 2.435802 2.831390 2.528585 1.474456 0.000000 6 C 1.457464 2.439861 2.879835 2.471721 1.347236 7 H 4.048044 2.704512 2.137675 3.487662 4.666069 8 H 1.090684 2.135392 3.473510 3.963500 3.393861 9 H 2.130082 1.090957 2.189600 3.499237 3.922261 10 C 3.677309 2.442435 1.343587 2.487459 3.782925 11 C 4.216938 3.779148 2.485650 1.343361 2.441975 12 H 3.440373 3.922153 3.500661 2.188648 1.091043 13 H 2.184511 3.395770 3.967127 3.473020 2.134694 14 H 4.874721 4.661450 3.486060 2.136359 2.700359 15 H 4.918843 4.219656 2.770796 2.141266 3.452865 16 H 4.601787 3.452301 2.140158 2.771507 4.221526 17 S 3.105478 2.955566 3.191316 3.540375 3.624229 18 O 3.324653 3.377766 4.102966 4.667416 4.555631 19 O 3.504348 3.576432 3.436468 3.164972 3.050410 6 7 8 9 10 6 C 0.000000 7 H 4.882949 0.000000 8 H 2.185184 4.768446 0.000000 9 H 3.442706 2.442786 2.491155 0.000000 10 C 4.222866 1.079535 4.575453 2.640754 0.000000 11 C 3.676320 4.022266 5.305479 4.659339 2.942797 12 H 2.130410 5.615820 4.306899 5.013009 4.660644 13 H 1.088744 5.941768 2.460533 4.306458 5.309385 14 H 4.043042 5.102676 5.935633 5.613706 4.023222 15 H 4.602605 3.723106 6.003928 4.926650 2.700948 16 H 4.922585 1.799874 5.562303 3.720841 1.080152 17 S 3.446332 4.204930 3.606181 3.374251 3.868450 18 O 3.978083 4.858610 3.387534 3.490775 4.769752 19 O 3.233328 4.883519 4.178135 4.298300 4.258080 11 12 13 14 15 11 C 0.000000 12 H 2.637556 0.000000 13 H 4.574262 2.493971 0.000000 14 H 1.080517 2.434761 4.763458 0.000000 15 H 1.080171 3.717676 5.562288 1.801394 0.000000 16 H 2.699879 4.925314 6.005948 3.723573 2.081549 17 S 4.435556 4.355726 4.085022 5.071490 4.886604 18 O 5.710829 5.340177 4.409191 6.369012 6.179654 19 O 3.827274 3.477797 3.779489 4.204790 4.430041 16 17 18 19 16 H 0.000000 17 S 4.525144 0.000000 18 O 5.579727 1.410811 0.000000 19 O 4.692195 1.410030 2.615024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694500 0.7891244 0.7692216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9636504709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000012 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111036426735E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353858 -0.000103216 0.000348227 2 6 -0.000282146 -0.000078751 0.000294659 3 6 -0.000256714 -0.000059373 0.000265962 4 6 -0.000331693 -0.000052869 0.000305349 5 6 -0.000550776 -0.000076281 0.000534903 6 6 -0.000510568 -0.000089641 0.000507089 7 1 -0.000008442 -0.000005100 0.000011454 8 1 -0.000027116 -0.000009816 0.000025507 9 1 -0.000016728 -0.000007564 0.000018010 10 6 -0.000156858 -0.000049092 0.000181773 11 6 -0.000170494 -0.000004755 0.000129015 12 1 -0.000059347 -0.000000321 0.000064212 13 1 -0.000054305 -0.000006330 0.000052542 14 1 -0.000019223 0.000001067 0.000013444 15 1 0.000004930 -0.000003565 -0.000003324 16 1 -0.000010784 -0.000002315 0.000012906 17 16 0.001464187 0.000119577 -0.001517233 18 8 0.000174834 0.000254715 0.000035886 19 8 0.001165101 0.000173629 -0.001280383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517233 RMS 0.000410465 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004745756 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.88314 # 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 0.459024 -0.380011 1.837309 2 6 0 -0.078579 0.795463 1.454281 3 6 0 -1.222140 0.871577 0.527786 4 6 0 -1.763689 -0.415852 0.015460 5 6 0 -1.103361 -1.653431 0.469476 6 6 0 -0.063749 -1.640901 1.326169 7 1 0 -1.345217 3.005598 0.546213 8 1 0 1.297973 -0.430202 2.532391 9 1 0 0.301067 1.744106 1.836468 10 6 0 -1.728314 2.065957 0.177824 11 6 0 -2.805166 -0.480162 -0.830614 12 1 0 -1.495947 -2.587434 0.064689 13 1 0 0.421546 -2.556909 1.659061 14 1 0 -3.199500 -1.409654 -1.215377 15 1 0 -3.331736 0.386806 -1.201907 16 1 0 -2.565303 2.187723 -0.493993 17 16 0 1.560123 0.365321 -0.993795 18 8 0 2.787298 0.604549 -0.340766 19 8 0 0.950517 -0.727991 -1.642072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.471363 1.473743 0.000000 4 C 2.874173 2.525289 1.487692 0.000000 5 C 2.435901 2.831449 2.528473 1.474369 0.000000 6 C 1.457531 2.439775 2.879553 2.471537 1.347172 7 H 4.047785 2.704377 2.137646 3.487569 4.665933 8 H 1.090639 2.135292 3.473332 3.963448 3.393864 9 H 2.129983 1.090927 2.189547 3.499244 3.922288 10 C 3.677105 2.442361 1.343589 2.487367 3.782787 11 C 4.216963 3.779185 2.485643 1.343373 2.441912 12 H 3.440466 3.922230 3.500598 2.188579 1.091026 13 H 2.184505 3.395653 3.966863 3.472866 2.134649 14 H 4.874819 4.661520 3.486057 2.136389 2.700363 15 H 4.918811 4.219640 2.770782 2.141265 3.452788 16 H 4.601607 3.452239 2.140177 2.771413 4.221375 17 S 3.127793 2.977153 3.211307 3.560415 3.648379 18 O 3.336800 3.387018 4.111117 4.677564 4.570799 19 O 3.531112 3.601021 3.462274 3.195584 3.087635 6 7 8 9 10 6 C 0.000000 7 H 4.882667 0.000000 8 H 2.185188 4.768236 0.000000 9 H 3.442639 2.442616 2.491133 0.000000 10 C 4.222590 1.079536 4.575283 2.640658 0.000000 11 C 3.676193 4.022141 5.305473 4.659332 2.942665 12 H 2.130363 5.615745 4.306877 5.013053 4.660563 13 H 1.088761 5.941495 2.460430 4.306358 5.309130 14 H 4.043003 5.102550 5.935685 5.613727 4.023093 15 H 4.602445 3.722935 6.003889 4.926585 2.700771 16 H 4.922308 1.799877 5.562143 3.720742 1.080146 17 S 3.470464 4.217071 3.624302 3.390672 3.883127 18 O 3.993644 4.861013 3.397621 3.495752 4.774454 19 O 3.266894 4.898843 4.199469 4.316629 4.277184 11 12 13 14 15 11 C 0.000000 12 H 2.637465 0.000000 13 H 4.574170 2.493939 0.000000 14 H 1.080509 2.434714 4.763461 0.000000 15 H 1.080170 3.717592 5.562168 1.801371 0.000000 16 H 2.699714 4.925218 6.005701 3.723402 2.081312 17 S 4.449406 4.379351 4.107729 5.084649 4.896331 18 O 5.717710 5.357177 4.426163 6.376811 6.183167 19 O 3.850329 3.515074 3.810805 4.227218 4.446820 16 17 18 19 16 H 0.000000 17 S 4.537631 0.000000 18 O 5.583929 1.410545 0.000000 19 O 4.709614 1.409686 2.615880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3635098 0.7830397 0.7641279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5066068529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113127034546E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337294 -0.000092966 0.000332387 2 6 -0.000263187 -0.000070645 0.000274102 3 6 -0.000237690 -0.000051777 0.000244903 4 6 -0.000299634 -0.000044898 0.000273778 5 6 -0.000488908 -0.000064484 0.000468685 6 6 -0.000469362 -0.000079621 0.000464166 7 1 -0.000009342 -0.000004392 0.000012358 8 1 -0.000026595 -0.000008944 0.000025562 9 1 -0.000015684 -0.000006981 0.000016831 10 6 -0.000156163 -0.000042352 0.000179509 11 6 -0.000165419 -0.000003437 0.000127448 12 1 -0.000051752 -0.000000456 0.000054516 13 1 -0.000050037 -0.000005369 0.000047899 14 1 -0.000018166 0.000001045 0.000012930 15 1 0.000002259 -0.000002932 -0.000000989 16 1 -0.000011079 -0.000001916 0.000013048 17 16 0.001378124 0.000120213 -0.001432630 18 8 0.000147728 0.000222086 0.000028915 19 8 0.001072201 0.000137825 -0.001143417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432630 RMS 0.000379354 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005033909 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.18636 # 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 0.452066 -0.381685 1.844176 2 6 0 -0.083997 0.793972 1.459958 3 6 0 -1.226927 0.870518 0.532796 4 6 0 -1.769584 -0.416639 0.021031 5 6 0 -1.112985 -1.654703 0.478857 6 6 0 -0.073327 -1.642515 1.335411 7 1 0 -1.347637 3.004658 0.549419 8 1 0 1.291320 -0.432279 2.538789 9 1 0 0.297246 1.742566 1.840584 10 6 0 -1.731604 2.065162 0.181568 11 6 0 -2.808686 -0.480264 -0.828028 12 1 0 -1.508377 -2.588789 0.077048 13 1 0 0.409701 -2.558871 1.670685 14 1 0 -3.203928 -1.409582 -1.212257 15 1 0 -3.332256 0.387162 -1.202475 16 1 0 -2.568123 2.187327 -0.490750 17 16 0 1.570403 0.366254 -1.005004 18 8 0 2.790273 0.608058 -0.339897 19 8 0 0.966640 -0.726273 -1.659347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348019 0.000000 3 C 2.471184 1.473696 0.000000 4 C 2.874163 2.525331 1.487667 0.000000 5 C 2.435992 2.831499 2.528366 1.474290 0.000000 6 C 1.457591 2.439691 2.879291 2.471367 1.347117 7 H 4.047549 2.704257 2.137616 3.487479 4.665800 8 H 1.090594 2.135197 3.473163 3.963394 3.393866 9 H 2.129889 1.090896 2.189493 3.499247 3.922307 10 C 3.676920 2.442297 1.343590 2.487277 3.782653 11 C 4.216978 3.779218 2.485641 1.343385 2.441856 12 H 3.440550 3.922291 3.500531 2.188516 1.091009 13 H 2.184498 3.395540 3.966616 3.472722 2.134607 14 H 4.874900 4.661582 3.486057 2.136416 2.700369 15 H 4.918771 4.219625 2.770777 2.141263 3.452717 16 H 4.601439 3.452185 2.140196 2.771321 4.221227 17 S 3.150859 2.999336 3.231743 3.580668 3.672421 18 O 3.349176 3.396391 4.119269 4.687491 4.585398 19 O 3.557837 3.625609 3.488118 3.225906 3.123898 6 7 8 9 10 6 C 0.000000 7 H 4.882404 0.000000 8 H 2.185189 4.768042 0.000000 9 H 3.442571 2.442463 2.491109 0.000000 10 C 4.222334 1.079536 4.575125 2.640574 0.000000 11 C 3.676070 4.022027 5.305452 4.659321 2.942546 12 H 2.130324 5.615658 4.306856 5.013079 4.660473 13 H 1.088775 5.941240 2.460335 4.306259 5.308892 14 H 4.042961 5.102434 5.935716 5.613741 4.022975 15 H 4.602290 3.722785 6.003832 4.926521 2.700619 16 H 4.922048 1.799880 5.561991 3.720654 1.080139 17 S 3.494931 4.229936 3.643352 3.407716 3.898395 18 O 4.008983 4.863834 3.408225 3.500970 4.779378 19 O 3.299941 4.914710 4.220924 4.335063 4.296696 11 12 13 14 15 11 C 0.000000 12 H 2.637394 0.000000 13 H 4.574078 2.493911 0.000000 14 H 1.080500 2.434693 4.763458 0.000000 15 H 1.080168 3.717526 5.562050 1.801347 0.000000 16 H 2.699568 4.925113 6.005466 3.723247 2.081116 17 S 4.463668 4.402499 4.130726 5.098115 4.906679 18 O 5.724601 5.373273 4.442860 6.384538 6.186938 19 O 3.873590 3.551020 3.841577 4.249758 4.464189 16 17 18 19 16 H 0.000000 17 S 4.550621 0.000000 18 O 5.588314 1.410291 0.000000 19 O 4.727497 1.409365 2.616682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576889 0.7770086 0.7589360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0526790706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 0.000011 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115046774833E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-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 -0.000320877 -0.000083012 0.000317401 2 6 -0.000249547 -0.000062934 0.000260276 3 6 -0.000221816 -0.000044664 0.000228040 4 6 -0.000271360 -0.000037596 0.000246523 5 6 -0.000433138 -0.000054118 0.000410329 6 6 -0.000429078 -0.000070038 0.000422221 7 1 -0.000009944 -0.000003741 0.000012946 8 1 -0.000025954 -0.000008066 0.000025457 9 1 -0.000015335 -0.000006306 0.000016609 10 6 -0.000153194 -0.000036137 0.000175246 11 6 -0.000158519 -0.000001648 0.000124021 12 1 -0.000044994 -0.000000601 0.000046115 13 1 -0.000045632 -0.000004577 0.000043225 14 1 -0.000016910 0.000001055 0.000012140 15 1 0.000000146 -0.000002278 0.000000825 16 1 -0.000010871 -0.000001543 0.000012708 17 16 0.001299271 0.000118541 -0.001354278 18 8 0.000121926 0.000193053 0.000021512 19 8 0.000985826 0.000104608 -0.001021316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354278 RMS 0.000351227 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 = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005473827 at pt 143 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.48958 # 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 0.444871 -0.383313 1.851310 2 6 0 -0.089624 0.792536 1.465871 3 6 0 -1.231804 0.869530 0.537892 4 6 0 -1.775402 -0.417346 0.026487 5 6 0 -1.122245 -1.655861 0.487770 6 6 0 -0.082817 -1.644046 1.344531 7 1 0 -1.350406 3.003769 0.553025 8 1 0 1.284251 -0.434321 2.545671 9 1 0 0.293098 1.741063 1.845085 10 6 0 -1.735089 2.064427 0.185525 11 6 0 -2.812324 -0.480320 -0.825299 12 1 0 -1.520046 -2.589972 0.088454 13 1 0 0.398036 -2.560733 1.682060 14 1 0 -3.208380 -1.409457 -1.209098 15 1 0 -3.333175 0.387526 -1.202546 16 1 0 -2.571078 2.186992 -0.487366 17 16 0 1.580881 0.367213 -1.016573 18 8 0 2.793132 0.611415 -0.339037 19 8 0 0.982766 -0.724905 -1.676119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347912 0.000000 3 C 2.471017 1.473651 0.000000 4 C 2.874153 2.525369 1.487644 0.000000 5 C 2.436078 2.831543 2.528264 1.474217 0.000000 6 C 1.457644 2.439611 2.879046 2.471211 1.347068 7 H 4.047331 2.704148 2.137586 3.487391 4.665670 8 H 1.090549 2.135106 3.473001 3.963339 3.393868 9 H 2.129800 1.090864 2.189440 3.499246 3.922320 10 C 3.676751 2.442242 1.343591 2.487191 3.782522 11 C 4.216986 3.779248 2.485644 1.343395 2.441806 12 H 3.440626 3.922339 3.500462 2.188458 1.090991 13 H 2.184490 3.395432 3.966384 3.472588 2.134567 14 H 4.874968 4.661638 3.486060 2.136441 2.700377 15 H 4.918726 4.219610 2.770778 2.141260 3.452653 16 H 4.601285 3.452138 2.140213 2.771231 4.221081 17 S 3.174675 3.022254 3.252673 3.601131 3.696319 18 O 3.361760 3.405991 4.127436 4.697176 4.599383 19 O 3.584518 3.650307 3.514026 3.255910 3.159140 6 7 8 9 10 6 C 0.000000 7 H 4.882157 0.000000 8 H 2.185187 4.767863 0.000000 9 H 3.442503 2.442325 2.491084 0.000000 10 C 4.222093 1.079537 4.574980 2.640501 0.000000 11 C 3.675953 4.021922 5.305420 4.659307 2.942438 12 H 2.130290 5.615563 4.306835 5.013094 4.660375 13 H 1.088788 5.940998 2.460250 4.306163 5.308667 14 H 4.042920 5.102324 5.935732 5.613748 4.022864 15 H 4.602143 3.722651 6.003764 4.926457 2.700486 16 H 4.921803 1.799883 5.561848 3.720576 1.080131 17 S 3.519640 4.243527 3.663336 3.425630 3.914235 18 O 4.024001 4.867036 3.419331 3.506660 4.784474 19 O 3.332358 4.931103 4.242504 4.353793 4.316575 11 12 13 14 15 11 C 0.000000 12 H 2.637339 0.000000 13 H 4.573990 2.493888 0.000000 14 H 1.080490 2.434692 4.763451 0.000000 15 H 1.080165 3.717473 5.561935 1.801323 0.000000 16 H 2.699435 4.924999 6.005243 3.723103 2.080950 17 S 4.478298 4.425130 4.153867 5.111815 4.917617 18 O 5.731446 5.388425 4.459130 6.392110 6.190914 19 O 3.896976 3.585563 3.871633 4.272286 4.482089 16 17 18 19 16 H 0.000000 17 S 4.564036 0.000000 18 O 5.592780 1.410050 0.000000 19 O 4.745743 1.409064 2.617434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519725 0.7710345 0.7536622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6020254471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000481 -0.000087 0.000469 Rot= 1.000000 0.000029 0.000011 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116812855284E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.46D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305117 -0.000073521 0.000303708 2 6 -0.000240004 -0.000055541 0.000251520 3 6 -0.000208415 -0.000038004 0.000214497 4 6 -0.000246226 -0.000030875 0.000222872 5 6 -0.000382680 -0.000044947 0.000358683 6 6 -0.000390413 -0.000060983 0.000382144 7 1 -0.000010327 -0.000003141 0.000013302 8 1 -0.000025280 -0.000007203 0.000025289 9 1 -0.000015487 -0.000005537 0.000017077 10 6 -0.000148668 -0.000030381 0.000169711 11 6 -0.000150470 0.000000417 0.000119486 12 1 -0.000038937 -0.000000744 0.000038790 13 1 -0.000041231 -0.000003951 0.000038674 14 1 -0.000015536 0.000001086 0.000011189 15 1 -0.000001541 -0.000001624 0.000002254 16 1 -0.000010310 -0.000001197 0.000012042 17 16 0.001226875 0.000114635 -0.001281594 18 8 0.000097349 0.000167305 0.000013860 19 8 0.000906418 0.000074206 -0.000913505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281594 RMS 0.000325900 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 = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006068804 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.79280 # 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 0.437446 -0.384875 1.858722 2 6 0 -0.095527 0.791167 1.472115 3 6 0 -1.236789 0.868623 0.543112 4 6 0 -1.781137 -0.417966 0.031838 5 6 0 -1.131109 -1.656898 0.496201 6 6 0 -0.092152 -1.645477 1.353471 7 1 0 -1.353503 3.002943 0.557009 8 1 0 1.276768 -0.436307 2.553051 9 1 0 0.288481 1.739606 1.850153 10 6 0 -1.738738 2.063766 0.189669 11 6 0 -2.816048 -0.480318 -0.822449 12 1 0 -1.530915 -2.590985 0.098884 13 1 0 0.386667 -2.562477 1.693072 14 1 0 -3.212795 -1.409268 -1.205961 15 1 0 -3.334468 0.387912 -1.202141 16 1 0 -2.574085 2.186729 -0.483933 17 16 0 1.591549 0.368173 -1.028504 18 8 0 2.795847 0.614619 -0.338198 19 8 0 0.998863 -0.723912 -1.692390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347813 0.000000 3 C 2.470860 1.473610 0.000000 4 C 2.874144 2.525407 1.487625 0.000000 5 C 2.436159 2.831583 2.528167 1.474151 0.000000 6 C 1.457693 2.439533 2.878815 2.471066 1.347024 7 H 4.047131 2.704048 2.137554 3.487305 4.665542 8 H 1.090504 2.135019 3.472847 3.963285 3.393869 9 H 2.129715 1.090830 2.189387 3.499243 3.922329 10 C 3.676595 2.442195 1.343592 2.487107 3.782396 11 C 4.216991 3.779277 2.485651 1.343405 2.441762 12 H 3.440697 3.922379 3.500391 2.188405 1.090974 13 H 2.184483 3.395329 3.966165 3.472463 2.134530 14 H 4.875030 4.661691 3.486064 2.136462 2.700387 15 H 4.918680 4.219597 2.770785 2.141257 3.452594 16 H 4.601141 3.452097 2.140230 2.771142 4.220938 17 S 3.199235 3.046021 3.274130 3.621788 3.720014 18 O 3.374537 3.415911 4.135623 4.706584 4.612699 19 O 3.611167 3.675221 3.540025 3.285569 3.193301 6 7 8 9 10 6 C 0.000000 7 H 4.881923 0.000000 8 H 2.185183 4.767698 0.000000 9 H 3.442436 2.442202 2.491059 0.000000 10 C 4.221867 1.079537 4.574845 2.640436 0.000000 11 C 3.675845 4.021823 5.305382 4.659288 2.942337 12 H 2.130261 5.615460 4.306815 5.013099 4.660272 13 H 1.088800 5.940769 2.460171 4.306069 5.308454 14 H 4.042883 5.102219 5.935739 5.613749 4.022759 15 H 4.602004 3.722529 6.003690 4.926391 2.700366 16 H 4.921570 1.799886 5.561714 3.720506 1.080123 17 S 3.544494 4.257840 3.684265 3.444631 3.930623 18 O 4.038603 4.870584 3.430942 3.513027 4.789690 19 O 3.364055 4.948017 4.264237 4.373005 4.336791 11 12 13 14 15 11 C 0.000000 12 H 2.637297 0.000000 13 H 4.573906 2.493866 0.000000 14 H 1.080480 2.434706 4.763445 0.000000 15 H 1.080162 3.717432 5.561825 1.801299 0.000000 16 H 2.699311 4.924879 6.005028 3.722965 2.080804 17 S 4.493252 4.447179 4.177011 5.125671 4.929116 18 O 5.738184 5.402574 4.474834 6.399445 6.195042 19 O 3.920418 3.618618 3.900828 4.294693 4.500472 16 17 18 19 16 H 0.000000 17 S 4.577796 0.000000 18 O 5.597226 1.409819 0.000000 19 O 4.764259 1.408784 2.618139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463461 0.7651210 0.7483250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1548625940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118441483860E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-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 -0.000290369 -0.000064588 0.000291532 2 6 -0.000233499 -0.000048451 0.000246423 3 6 -0.000196919 -0.000031771 0.000203523 4 6 -0.000223690 -0.000024659 0.000202219 5 6 -0.000336867 -0.000036792 0.000312790 6 6 -0.000353848 -0.000052494 0.000344535 7 1 -0.000010563 -0.000002594 0.000013500 8 1 -0.000024636 -0.000006375 0.000025114 9 1 -0.000015979 -0.000004712 0.000017999 10 6 -0.000143171 -0.000025049 0.000163477 11 6 -0.000141839 0.000002614 0.000114422 12 1 -0.000033464 -0.000000870 0.000032363 13 1 -0.000036944 -0.000003463 0.000034352 14 1 -0.000014116 0.000001130 0.000010169 15 1 -0.000002910 -0.000000984 0.000003395 16 1 -0.000009499 -0.000000877 0.000011186 17 16 0.001160231 0.000108624 -0.001213993 18 8 0.000073921 0.000144547 0.000006111 19 8 0.000834160 0.000046764 -0.000819116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213993 RMS 0.000303163 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006816126 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.09601 # 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 0.429794 -0.386355 1.866424 2 6 0 -0.101761 0.789879 1.478771 3 6 0 -1.241896 0.867806 0.548486 4 6 0 -1.786775 -0.418492 0.037092 5 6 0 -1.139536 -1.657808 0.504126 6 6 0 -0.101274 -1.646793 1.362182 7 1 0 -1.356910 3.002193 0.561357 8 1 0 1.268867 -0.438215 2.560953 9 1 0 0.283274 1.738208 1.855940 10 6 0 -1.742526 2.063187 0.193978 11 6 0 -2.819829 -0.480249 -0.819499 12 1 0 -1.540928 -2.591829 0.108303 13 1 0 0.375697 -2.564085 1.703624 14 1 0 -3.217115 -1.409004 -1.202894 15 1 0 -3.336115 0.388335 -1.201272 16 1 0 -2.577073 2.186550 -0.480530 17 16 0 1.602388 0.369107 -1.040786 18 8 0 2.798389 0.617669 -0.337390 19 8 0 1.014906 -0.723316 -1.708177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347721 0.000000 3 C 2.470714 1.473571 0.000000 4 C 2.874138 2.525444 1.487608 0.000000 5 C 2.436236 2.831622 2.528077 1.474091 0.000000 6 C 1.457737 2.439460 2.878598 2.470931 1.346986 7 H 4.046946 2.703956 2.137522 3.487222 4.665419 8 H 1.090460 2.134936 3.472700 3.963232 3.393870 9 H 2.129635 1.090796 2.189333 3.499238 3.922336 10 C 3.676453 2.442154 1.343593 2.487026 3.782273 11 C 4.216995 3.779307 2.485660 1.343414 2.441723 12 H 3.440763 3.922414 3.500322 2.188357 1.090956 13 H 2.184476 3.395231 3.965958 3.472345 2.134494 14 H 4.875087 4.661743 3.486070 2.136482 2.700399 15 H 4.918636 4.219587 2.770794 2.141254 3.452541 16 H 4.601009 3.452060 2.140247 2.771055 4.220799 17 S 3.224527 3.070723 3.296125 3.642603 3.743433 18 O 3.387493 3.426218 4.143821 4.715676 4.625279 19 O 3.637812 3.700452 3.566140 3.314860 3.226327 6 7 8 9 10 6 C 0.000000 7 H 4.881702 0.000000 8 H 2.185177 4.767546 0.000000 9 H 3.442369 2.442091 2.491034 0.000000 10 C 4.221654 1.079537 4.574721 2.640379 0.000000 11 C 3.675744 4.021728 5.305342 4.659268 2.942241 12 H 2.130237 5.615353 4.306796 5.013099 4.660166 13 H 1.088810 5.940551 2.460099 4.305980 5.308252 14 H 4.042849 5.102117 5.935740 5.613745 4.022657 15 H 4.601874 3.722414 6.003614 4.926326 2.700255 16 H 4.921350 1.799889 5.561588 3.720442 1.080114 17 S 3.569394 4.272873 3.706148 3.464898 3.947530 18 O 4.052701 4.874445 3.443069 3.520242 4.794975 19 O 3.394963 4.965452 4.286170 4.392871 4.357318 11 12 13 14 15 11 C 0.000000 12 H 2.637266 0.000000 13 H 4.573828 2.493847 0.000000 14 H 1.080470 2.434731 4.763440 0.000000 15 H 1.080157 3.717399 5.561722 1.801275 0.000000 16 H 2.699193 4.924756 6.004823 3.722831 2.080671 17 S 4.508478 4.468555 4.200020 5.139607 4.941147 18 O 5.744757 5.415644 4.489848 6.406465 6.199277 19 O 3.943859 3.650100 3.929046 4.316883 4.519303 16 17 18 19 16 H 0.000000 17 S 4.591827 0.000000 18 O 5.601560 1.409599 0.000000 19 O 4.782964 1.408522 2.618800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407963 0.7592729 0.7429442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7114865316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119947736687E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-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 -0.000276813 -0.000056282 0.000280863 2 6 -0.000229135 -0.000041690 0.000243803 3 6 -0.000186861 -0.000025947 0.000194496 4 6 -0.000203314 -0.000018909 0.000184065 5 6 -0.000295154 -0.000029503 0.000271861 6 6 -0.000319677 -0.000044557 0.000309751 7 1 -0.000010702 -0.000002102 0.000013584 8 1 -0.000024068 -0.000005599 0.000024961 9 1 -0.000016694 -0.000003884 0.000019178 10 6 -0.000137152 -0.000020114 0.000156961 11 6 -0.000133068 0.000004840 0.000109229 12 1 -0.000028487 -0.000000950 0.000026703 13 1 -0.000032851 -0.000003075 0.000030326 14 1 -0.000012702 0.000001190 0.000009146 15 1 -0.000004040 -0.000000371 0.000004333 16 1 -0.000008518 -0.000000585 0.000010252 17 16 0.001098598 0.000100683 -0.001150858 18 8 0.000051638 0.000124513 -0.000001585 19 8 0.000769000 0.000022342 -0.000737068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150858 RMS 0.000282778 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007702048 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.39922 # 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 0.421918 -0.387736 1.874433 2 6 0 -0.108368 0.788683 1.485902 3 6 0 -1.247130 0.867087 0.554035 4 6 0 -1.792300 -0.418915 0.042247 5 6 0 -1.147486 -1.658583 0.511521 6 6 0 -0.110129 -1.647981 1.370622 7 1 0 -1.360614 3.001528 0.566058 8 1 0 1.260540 -0.440027 2.569405 9 1 0 0.277382 1.736881 1.862571 10 6 0 -1.746428 2.062701 0.198430 11 6 0 -2.823641 -0.480102 -0.816461 12 1 0 -1.550028 -2.592500 0.116672 13 1 0 0.365213 -2.565541 1.713639 14 1 0 -3.221295 -1.408655 -1.199934 15 1 0 -3.338106 0.388804 -1.199941 16 1 0 -2.579979 2.186462 -0.477221 17 16 0 1.613373 0.369987 -1.053401 18 8 0 2.800729 0.620568 -0.336621 19 8 0 1.030875 -0.723129 -1.723504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347635 0.000000 3 C 2.470577 1.473534 0.000000 4 C 2.874133 2.525482 1.487595 0.000000 5 C 2.436311 2.831659 2.527992 1.474036 0.000000 6 C 1.457777 2.439390 2.878394 2.470807 1.346951 7 H 4.046774 2.703871 2.137490 3.487142 4.665301 8 H 1.090416 2.134857 3.472560 3.963181 3.393870 9 H 2.129561 1.090762 2.189279 3.499231 3.922341 10 C 3.676323 2.442119 1.343594 2.486948 3.782157 11 C 4.217000 3.779338 2.485671 1.343423 2.441689 12 H 3.440825 3.922445 3.500254 2.188312 1.090939 13 H 2.184469 3.395138 3.965762 3.472236 2.134460 14 H 4.875141 4.661794 3.486077 2.136498 2.700412 15 H 4.918594 4.219581 2.770806 2.141251 3.452493 16 H 4.600887 3.452028 2.140263 2.770970 4.220666 17 S 3.250525 3.096410 3.318649 3.663525 3.766486 18 O 3.400614 3.436960 4.152012 4.724403 4.637055 19 O 3.664487 3.726088 3.592392 3.343761 3.258170 6 7 8 9 10 6 C 0.000000 7 H 4.881493 0.000000 8 H 2.185169 4.767405 0.000000 9 H 3.442305 2.441989 2.491012 0.000000 10 C 4.221453 1.079537 4.574606 2.640328 0.000000 11 C 3.675652 4.021635 5.305301 4.659245 2.942148 12 H 2.130216 5.615245 4.306778 5.013096 4.660060 13 H 1.088819 5.940344 2.460032 4.305895 5.308061 14 H 4.042819 5.102017 5.935739 5.613739 4.022557 15 H 4.601752 3.722305 6.003538 4.926261 2.700150 16 H 4.921142 1.799892 5.561471 3.720384 1.080105 17 S 3.594237 4.288619 3.728986 3.486568 3.964924 18 O 4.066213 4.878584 3.455725 3.528439 4.800278 19 O 3.425034 4.983411 4.308360 4.413540 4.378138 11 12 13 14 15 11 C 0.000000 12 H 2.637244 0.000000 13 H 4.573757 2.493828 0.000000 14 H 1.080459 2.434763 4.763437 0.000000 15 H 1.080152 3.717374 5.561625 1.801251 0.000000 16 H 2.699078 4.924631 6.004628 3.722697 2.080542 17 S 4.523923 4.489154 4.222764 5.153547 4.953682 18 O 5.751109 5.427557 4.504064 6.413098 6.203574 19 O 3.967251 3.679926 3.956203 4.338781 4.538558 16 17 18 19 16 H 0.000000 17 S 4.606057 0.000000 18 O 5.605695 1.409390 0.000000 19 O 4.801792 1.408277 2.619418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3353123 0.7534962 0.7375403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2722737150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121345386468E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264476 -0.000048637 0.000271522 2 6 -0.000226160 -0.000035306 0.000242673 3 6 -0.000177870 -0.000020527 0.000186906 4 6 -0.000184775 -0.000013604 0.000168013 5 6 -0.000257122 -0.000022961 0.000235290 6 6 -0.000288029 -0.000037134 0.000277905 7 1 -0.000010783 -0.000001668 0.000013585 8 1 -0.000023598 -0.000004888 0.000024820 9 1 -0.000017545 -0.000003117 0.000020444 10 6 -0.000130926 -0.000015561 0.000150446 11 6 -0.000124476 0.000007028 0.000104172 12 1 -0.000023931 -0.000000948 0.000021714 13 1 -0.000029007 -0.000002743 0.000026628 14 1 -0.000011333 0.000001274 0.000008170 15 1 -0.000004984 0.000000193 0.000005120 16 1 -0.000007422 -0.000000325 0.000009325 17 16 0.001041280 0.000091053 -0.001091438 18 8 0.000030469 0.000106946 -0.000009147 19 8 0.000710688 0.000000924 -0.000666147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091438 RMS 0.000264481 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008711139 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.70243 # 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 0.413824 -0.389003 1.882756 2 6 0 -0.115374 0.787592 1.493551 3 6 0 -1.252490 0.866475 0.559770 4 6 0 -1.797695 -0.419227 0.047300 5 6 0 -1.154917 -1.659216 0.518362 6 6 0 -0.118671 -1.649028 1.378760 7 1 0 -1.364602 3.000960 0.571100 8 1 0 1.251779 -0.441725 2.578432 9 1 0 0.270734 1.735638 1.870133 10 6 0 -1.750423 2.062316 0.203011 11 6 0 -2.827463 -0.479870 -0.813344 12 1 0 -1.558157 -2.592998 0.123953 13 1 0 0.355287 -2.566834 1.723057 14 1 0 -3.225295 -1.408215 -1.197105 15 1 0 -3.340434 0.389329 -1.198145 16 1 0 -2.582753 2.186476 -0.474056 17 16 0 1.624474 0.370782 -1.066316 18 8 0 2.802835 0.623318 -0.335899 19 8 0 1.046758 -0.723359 -1.738404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347556 0.000000 3 C 2.470449 1.473500 0.000000 4 C 2.874131 2.525521 1.487583 0.000000 5 C 2.436383 2.831697 2.527914 1.473985 0.000000 6 C 1.457815 2.439324 2.878202 2.470691 1.346921 7 H 4.046614 2.703791 2.137457 3.487064 4.665189 8 H 1.090372 2.134782 3.472426 3.963133 3.393871 9 H 2.129491 1.090727 2.189225 3.499223 3.922346 10 C 3.676204 2.442089 1.343596 2.486873 3.782046 11 C 4.217007 3.779371 2.485684 1.343431 2.441660 12 H 3.440886 3.922475 3.500189 2.188272 1.090922 13 H 2.184463 3.395051 3.965577 3.472133 2.134427 14 H 4.875195 4.661846 3.486085 2.136512 2.700424 15 H 4.918557 4.219579 2.770820 2.141247 3.452450 16 H 4.600774 3.452001 2.140279 2.770887 4.220539 17 S 3.277190 3.123095 3.341674 3.684494 3.789078 18 O 3.413883 3.448162 4.160169 4.732718 4.647959 19 O 3.691233 3.752207 3.618801 3.372261 3.288798 6 7 8 9 10 6 C 0.000000 7 H 4.881295 0.000000 8 H 2.185160 4.767274 0.000000 9 H 3.442244 2.441895 2.490992 0.000000 10 C 4.221264 1.079537 4.574501 2.640282 0.000000 11 C 3.675568 4.021545 5.305262 4.659222 2.942057 12 H 2.130198 5.615137 4.306760 5.013091 4.659954 13 H 1.088828 5.940148 2.459970 4.305815 5.307880 14 H 4.042794 5.101917 5.935737 5.613732 4.022457 15 H 4.601640 3.722198 6.003465 4.926197 2.700048 16 H 4.920946 1.799896 5.561362 3.720331 1.080096 17 S 3.618921 4.305060 3.752766 3.509726 3.982764 18 O 4.079069 4.882966 3.468921 3.537706 4.805549 19 O 3.454244 5.001902 4.330869 4.435135 4.399239 11 12 13 14 15 11 C 0.000000 12 H 2.637228 0.000000 13 H 4.573691 2.493810 0.000000 14 H 1.080448 2.434800 4.763435 0.000000 15 H 1.080147 3.717354 5.561535 1.801228 0.000000 16 H 2.698963 4.924508 6.004443 3.722562 2.080414 17 S 4.539531 4.508866 4.245119 5.167418 4.966692 18 O 5.757189 5.438235 4.517396 6.419280 6.207896 19 O 3.990565 3.708032 3.982242 4.360329 4.558224 16 17 18 19 16 H 0.000000 17 S 4.620419 0.000000 18 O 5.609555 1.409190 0.000000 19 O 4.820692 1.408050 2.619994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298866 0.7477977 0.7321328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8376622988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122646724795E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-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 -0.000253251 -0.000041682 0.000263181 2 6 -0.000223949 -0.000029350 0.000242217 3 6 -0.000169648 -0.000015511 0.000180327 4 6 -0.000167825 -0.000008740 0.000153744 5 6 -0.000222452 -0.000017068 0.000202586 6 6 -0.000258905 -0.000030167 0.000248960 7 1 -0.000010829 -0.000001295 0.000013518 8 1 -0.000023228 -0.000004255 0.000024661 9 1 -0.000018465 -0.000002473 0.000021662 10 6 -0.000124706 -0.000011376 0.000144097 11 6 -0.000116271 0.000009131 0.000099386 12 1 -0.000019745 -0.000000822 0.000017334 13 1 -0.000025442 -0.000002424 0.000023266 14 1 -0.000010035 0.000001389 0.000007267 15 1 -0.000005776 0.000000687 0.000005802 16 1 -0.000006254 -0.000000095 0.000008475 17 16 0.000987459 0.000079996 -0.001034927 18 8 0.000010508 0.000091629 -0.000016478 19 8 0.000658813 -0.000017576 -0.000605078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034927 RMS 0.000247981 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 = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009810744 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.00564 # 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 0.405518 -0.390144 1.891399 2 6 0 -0.122794 0.786614 1.501741 3 6 0 -1.257970 0.865978 0.565694 4 6 0 -1.802941 -0.419424 0.052247 5 6 0 -1.161795 -1.659700 0.524629 6 6 0 -0.126864 -1.649924 1.386571 7 1 0 -1.368861 3.000496 0.576475 8 1 0 1.242582 -0.443295 2.588045 9 1 0 0.263287 1.734489 1.878680 10 6 0 -1.754492 2.062041 0.207707 11 6 0 -2.831278 -0.479547 -0.810154 12 1 0 -1.565268 -2.593319 0.130117 13 1 0 0.345975 -2.567953 1.731838 14 1 0 -3.229090 -1.407679 -1.194422 15 1 0 -3.343093 0.389915 -1.195883 16 1 0 -2.585358 2.186597 -0.471068 17 16 0 1.635658 0.371463 -1.079492 18 8 0 2.804678 0.625927 -0.335232 19 8 0 1.062550 -0.724007 -1.752922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347482 0.000000 3 C 2.470330 1.473468 0.000000 4 C 2.874131 2.525560 1.487575 0.000000 5 C 2.436453 2.831736 2.527842 1.473940 0.000000 6 C 1.457850 2.439262 2.878021 2.470584 1.346894 7 H 4.046466 2.703715 2.137424 3.486989 4.665083 8 H 1.090329 2.134710 3.472300 3.963086 3.393871 9 H 2.129427 1.090692 2.189171 3.499214 3.922351 10 C 3.676094 2.442063 1.343597 2.486802 3.781942 11 C 4.217017 3.779406 2.485698 1.343439 2.441635 12 H 3.440944 3.922504 3.500128 2.188235 1.090905 13 H 2.184459 3.394969 3.965402 3.472037 2.134396 14 H 4.875249 4.661898 3.486093 2.136524 2.700437 15 H 4.918524 4.219581 2.770834 2.141244 3.452411 16 H 4.600671 3.451977 2.140296 2.770808 4.220420 17 S 3.304464 3.150757 3.365154 3.705442 3.811112 18 O 3.427281 3.459825 4.168262 4.740575 4.657936 19 O 3.718095 3.778869 3.645387 3.400360 3.318203 6 7 8 9 10 6 C 0.000000 7 H 4.881108 0.000000 8 H 2.185149 4.767153 0.000000 9 H 3.442186 2.441807 2.490976 0.000000 10 C 4.221087 1.079537 4.574404 2.640241 0.000000 11 C 3.675492 4.021455 5.305225 4.659198 2.941969 12 H 2.130183 5.615032 4.306744 5.013085 4.659850 13 H 1.088836 5.939962 2.459913 4.305742 5.307709 14 H 4.042774 5.101817 5.935736 5.613723 4.022358 15 H 4.601536 3.722093 6.003396 4.926134 2.699948 16 H 4.920763 1.799901 5.561262 3.720282 1.080087 17 S 3.643344 4.322172 3.777455 3.534406 4.001006 18 O 4.091215 4.887558 3.482661 3.548096 4.810742 19 O 3.482591 5.020933 4.353758 4.457753 4.420617 11 12 13 14 15 11 C 0.000000 12 H 2.637219 0.000000 13 H 4.573631 2.493793 0.000000 14 H 1.080438 2.434841 4.763436 0.000000 15 H 1.080141 3.717340 5.561452 1.801206 0.000000 16 H 2.698848 4.924388 6.004269 3.722425 2.080284 17 S 4.555248 4.527584 4.266969 5.181152 4.980145 18 O 5.762953 5.447617 4.529776 6.424961 6.212206 19 O 4.013785 3.734380 4.007139 4.381496 4.578297 16 17 18 19 16 H 0.000000 17 S 4.634853 0.000000 18 O 5.613077 1.409001 0.000000 19 O 4.839628 1.407841 2.620530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3245159 0.7421851 0.7267395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4081158210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 0.000017 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123862409443E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-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 -0.000242943 -0.000035437 0.000255437 2 6 -0.000221968 -0.000023866 0.000241742 3 6 -0.000161956 -0.000010899 0.000174413 4 6 -0.000152279 -0.000004316 0.000140983 5 6 -0.000190909 -0.000011741 0.000173370 6 6 -0.000232199 -0.000023595 0.000222747 7 1 -0.000010851 -0.000000987 0.000013388 8 1 -0.000022949 -0.000003708 0.000024441 9 1 -0.000019399 -0.000002000 0.000022723 10 6 -0.000118628 -0.000007546 0.000137998 11 6 -0.000108581 0.000011115 0.000094935 12 1 -0.000015890 -0.000000534 0.000013518 13 1 -0.000022170 -0.000002079 0.000020231 14 1 -0.000008823 0.000001539 0.000006457 15 1 -0.000006430 0.000001090 0.000006404 16 1 -0.000005048 0.000000103 0.000007745 17 16 0.000936309 0.000067790 -0.000980439 18 8 -0.000008143 0.000078359 -0.000023519 19 8 0.000612857 -0.000033286 -0.000552572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980439 RMS 0.000232974 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= -0.0000000012 Current lowest Hessian eigenvalue = 0.0000000267 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010971388 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.30884 # 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 0.397013 -0.391150 1.900354 2 6 0 -0.130628 0.785758 1.510476 3 6 0 -1.263562 0.865601 0.571804 4 6 0 -1.808025 -0.419499 0.057084 5 6 0 -1.168095 -1.660031 0.530311 6 6 0 -0.134679 -1.650662 1.394036 7 1 0 -1.373379 3.000144 0.582171 8 1 0 1.232956 -0.444727 2.598247 9 1 0 0.255024 1.733444 1.888231 10 6 0 -1.758620 2.061880 0.212508 11 6 0 -2.835077 -0.479129 -0.806894 12 1 0 -1.571331 -2.593461 0.135153 13 1 0 0.337314 -2.568890 1.739955 14 1 0 -3.232664 -1.407043 -1.191892 15 1 0 -3.346079 0.390568 -1.193152 16 1 0 -2.587770 2.186830 -0.468274 17 16 0 1.646886 0.372001 -1.092878 18 8 0 2.806235 0.628405 -0.334626 19 8 0 1.078259 -0.725064 -1.767107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470218 1.473439 0.000000 4 C 2.874133 2.525600 1.487568 0.000000 5 C 2.436522 2.831775 2.527777 1.473898 0.000000 6 C 1.457884 2.439204 2.877851 2.470484 1.346869 7 H 4.046327 2.703643 2.137390 3.486917 4.664982 8 H 1.090287 2.134642 3.472180 3.963043 3.393871 9 H 2.129368 1.090658 2.189118 3.499205 3.922358 10 C 3.675994 2.442042 1.343599 2.486733 3.781844 11 C 4.217029 3.779443 2.485712 1.343447 2.441614 12 H 3.441001 3.922532 3.500071 2.188202 1.090889 13 H 2.184455 3.394892 3.965238 3.471947 2.134366 14 H 4.875303 4.661952 3.486100 2.136534 2.700450 15 H 4.918495 4.219586 2.770849 2.141240 3.452376 16 H 4.600577 3.451957 2.140312 2.770732 4.220307 17 S 3.332270 3.179340 3.389029 3.726298 3.832495 18 O 3.440782 3.471934 4.176257 4.747940 4.666942 19 O 3.745112 3.806119 3.672172 3.428073 3.346401 6 7 8 9 10 6 C 0.000000 7 H 4.880932 0.000000 8 H 2.185137 4.767041 0.000000 9 H 3.442132 2.441724 2.490965 0.000000 10 C 4.220920 1.079537 4.574315 2.640204 0.000000 11 C 3.675423 4.021368 5.305191 4.659174 2.941881 12 H 2.130170 5.614928 4.306728 5.013079 4.659749 13 H 1.088843 5.939787 2.459859 4.305675 5.307548 14 H 4.042757 5.101718 5.935736 5.613714 4.022259 15 H 4.601440 3.721989 6.003331 4.926071 2.699850 16 H 4.920590 1.799906 5.561168 3.720236 1.080077 17 S 3.667408 4.339922 3.802997 3.560592 4.019601 18 O 4.102608 4.892324 3.496936 3.559618 4.815818 19 O 3.510097 5.040517 4.377080 4.481459 4.442276 11 12 13 14 15 11 C 0.000000 12 H 2.637215 0.000000 13 H 4.573577 2.493776 0.000000 14 H 1.080427 2.434884 4.763440 0.000000 15 H 1.080135 3.717331 5.561375 1.801185 0.000000 16 H 2.698733 4.924272 6.004104 3.722288 2.080153 17 S 4.571017 4.545211 4.288212 5.194690 4.994006 18 O 5.768367 5.455657 4.541161 6.430104 6.216478 19 O 4.036916 3.758966 4.030902 4.402275 4.598786 16 17 18 19 16 H 0.000000 17 S 4.649306 0.000000 18 O 5.616212 1.408822 0.000000 19 O 4.858587 1.407648 2.621026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3192010 0.7366654 0.7213760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9840779162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125001368732E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233287 -0.000029906 0.000247855 2 6 -0.000219779 -0.000018884 0.000240693 3 6 -0.000154605 -0.000006694 0.000168867 4 6 -0.000138000 -0.000000338 0.000129508 5 6 -0.000162303 -0.000006910 0.000147314 6 6 -0.000207760 -0.000017373 0.000199034 7 1 -0.000010858 -0.000000744 0.000013199 8 1 -0.000022735 -0.000003253 0.000024114 9 1 -0.000020299 -0.000001728 0.000023541 10 6 -0.000112763 -0.000004058 0.000132169 11 6 -0.000101460 0.000012955 0.000090811 12 1 -0.000012343 -0.000000061 0.000010235 13 1 -0.000019189 -0.000001684 0.000017504 14 1 -0.000007709 0.000001728 0.000005743 15 1 -0.000006956 0.000001384 0.000006944 16 1 -0.000003834 0.000000273 0.000007158 17 16 0.000887001 0.000054719 -0.000927072 18 8 -0.000025354 0.000066945 -0.000030237 19 8 0.000572232 -0.000046372 -0.000507378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927072 RMS 0.000219152 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012168322 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.61205 # 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 0.388323 -0.392015 1.909608 2 6 0 -0.138863 0.785027 1.519742 3 6 0 -1.269256 0.865349 0.578092 4 6 0 -1.812937 -0.419450 0.061808 5 6 0 -1.173802 -1.660204 0.535407 6 6 0 -0.142098 -1.651236 1.401147 7 1 0 -1.378142 2.999907 0.588176 8 1 0 1.222912 -0.446015 2.609020 9 1 0 0.245950 1.732507 1.898771 10 6 0 -1.762795 2.061838 0.217406 11 6 0 -2.838852 -0.478612 -0.803563 12 1 0 -1.576334 -2.593420 0.139068 13 1 0 0.329329 -2.569638 1.747398 14 1 0 -3.236009 -1.406304 -1.189511 15 1 0 -3.349389 0.391290 -1.189955 16 1 0 -2.589978 2.187180 -0.465679 17 16 0 1.658118 0.372369 -1.106418 18 8 0 2.807485 0.630766 -0.334090 19 8 0 1.093906 -0.726520 -1.781017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.470114 1.473412 0.000000 4 C 2.874137 2.525640 1.487564 0.000000 5 C 2.436589 2.831814 2.527717 1.473860 0.000000 6 C 1.457915 2.439151 2.877691 2.470391 1.346848 7 H 4.046198 2.703575 2.137357 3.486848 4.664888 8 H 1.090245 2.134579 3.472066 3.963001 3.393872 9 H 2.129315 1.090625 2.189065 3.499195 3.922365 10 C 3.675902 2.442024 1.343601 2.486668 3.781751 11 C 4.217043 3.779480 2.485726 1.343453 2.441596 12 H 3.441056 3.922561 3.500017 2.188172 1.090874 13 H 2.184453 3.394821 3.965083 3.471863 2.134337 14 H 4.875356 4.662005 3.486108 2.136542 2.700464 15 H 4.918470 4.219592 2.770862 2.141236 3.452344 16 H 4.600491 3.451940 2.140328 2.770660 4.220201 17 S 3.360517 3.208760 3.413228 3.746993 3.853144 18 O 3.454360 3.484459 4.184127 4.754786 4.674956 19 O 3.772327 3.833993 3.699186 3.455436 3.373439 6 7 8 9 10 6 C 0.000000 7 H 4.880764 0.000000 8 H 2.185125 4.766935 0.000000 9 H 3.442083 2.441646 2.490957 0.000000 10 C 4.220761 1.079538 4.574232 2.640172 0.000000 11 C 3.675360 4.021282 5.305159 4.659148 2.941796 12 H 2.130161 5.614827 4.306715 5.013075 4.659650 13 H 1.088851 5.939620 2.459809 4.305615 5.307395 14 H 4.042745 5.101621 5.935737 5.613703 4.022161 15 H 4.601351 3.721888 6.003268 4.926008 2.699755 16 H 4.920426 1.799911 5.561081 3.720193 1.080068 17 S 3.691021 4.358266 3.829312 3.588224 4.038498 18 O 4.113225 4.897231 3.511726 3.572249 4.820744 19 O 3.536803 5.060667 4.400881 4.506293 4.464233 11 12 13 14 15 11 C 0.000000 12 H 2.637217 0.000000 13 H 4.573528 2.493761 0.000000 14 H 1.080417 2.434931 4.763446 0.000000 15 H 1.080128 3.717327 5.561304 1.801166 0.000000 16 H 2.698621 4.924158 6.003948 3.722152 2.080025 17 S 4.586789 4.561668 4.308753 5.207981 5.008240 18 O 5.773408 5.462336 4.551531 6.434688 6.220687 19 O 4.059983 3.781828 4.053563 4.422686 4.619711 16 17 18 19 16 H 0.000000 17 S 4.663734 0.000000 18 O 5.618928 1.408652 0.000000 19 O 4.877578 1.407471 2.621483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139470 0.7312448 0.7160543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5659273077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126070791275E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-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 -0.000224001 -0.000025077 0.000240029 2 6 -0.000217023 -0.000014417 0.000238632 3 6 -0.000147442 -0.000002891 0.000163437 4 6 -0.000124887 0.000003198 0.000119125 5 6 -0.000136489 -0.000002519 0.000124150 6 6 -0.000185397 -0.000011469 0.000177550 7 1 -0.000010847 -0.000000565 0.000012947 8 1 -0.000022550 -0.000002889 0.000023635 9 1 -0.000021119 -0.000001667 0.000024059 10 6 -0.000107149 -0.000000899 0.000126599 11 6 -0.000094910 0.000014633 0.000086974 12 1 -0.000009088 0.000000606 0.000007451 13 1 -0.000016488 -0.000001222 0.000015054 14 1 -0.000006702 0.000001952 0.000005132 15 1 -0.000007352 0.000001561 0.000007427 16 1 -0.000002643 0.000000418 0.000006725 17 16 0.000838731 0.000041085 -0.000873992 18 8 -0.000040965 0.000057204 -0.000036597 19 8 0.000536320 -0.000057039 -0.000468338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873992 RMS 0.000206224 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013385200 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.91525 # 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 0.379467 -0.392738 1.919135 2 6 0 -0.147480 0.784424 1.529507 3 6 0 -1.275040 0.865223 0.584547 4 6 0 -1.817673 -0.419273 0.066417 5 6 0 -1.178916 -1.660216 0.539923 6 6 0 -0.149112 -1.651643 1.407896 7 1 0 -1.383139 2.999789 0.594480 8 1 0 1.212476 -0.447156 2.620333 9 1 0 0.236090 1.731680 1.910260 10 6 0 -1.767012 2.061919 0.222397 11 6 0 -2.842602 -0.477996 -0.800160 12 1 0 -1.580284 -2.593193 0.141887 13 1 0 0.322027 -2.570193 1.754169 14 1 0 -3.239132 -1.405460 -1.187270 15 1 0 -3.353020 0.392082 -1.186296 16 1 0 -2.591983 2.187651 -0.463270 17 16 0 1.669315 0.372542 -1.120048 18 8 0 2.808415 0.633027 -0.333631 19 8 0 1.109524 -0.728359 -1.794715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.470017 1.473387 0.000000 4 C 2.874142 2.525680 1.487561 0.000000 5 C 2.436654 2.831854 2.527662 1.473825 0.000000 6 C 1.457945 2.439101 2.877539 2.470303 1.346828 7 H 4.046076 2.703511 2.137324 3.486782 4.664797 8 H 1.090204 2.134519 3.471959 3.962962 3.393873 9 H 2.129269 1.090593 2.189013 3.499185 3.922375 10 C 3.675817 2.442010 1.343603 2.486605 3.781662 11 C 4.217056 3.779515 2.485740 1.343460 2.441581 12 H 3.441111 3.922590 3.499967 2.188145 1.090860 13 H 2.184451 3.394756 3.964937 3.471784 2.134310 14 H 4.875409 4.662057 3.486114 2.136549 2.700479 15 H 4.918445 4.219597 2.770875 2.141232 3.452317 16 H 4.600410 3.451927 2.140344 2.770591 4.220099 17 S 3.389099 3.238910 3.437675 3.767461 3.872987 18 O 3.467987 3.497360 4.191846 4.761100 4.681973 19 O 3.799777 3.862515 3.726464 3.482504 3.399390 6 7 8 9 10 6 C 0.000000 7 H 4.880603 0.000000 8 H 2.185112 4.766836 0.000000 9 H 3.442038 2.441573 2.490956 0.000000 10 C 4.220610 1.079539 4.574156 2.640143 0.000000 11 C 3.675302 4.021199 5.305128 4.659119 2.941715 12 H 2.130153 5.614727 4.306702 5.013072 4.659551 13 H 1.088858 5.939459 2.459762 4.305562 5.307247 14 H 4.042736 5.101525 5.935739 5.613689 4.022066 15 H 4.601268 3.721790 6.003207 4.925940 2.699665 16 H 4.920270 1.799918 5.561000 3.720154 1.080058 17 S 3.714095 4.377158 3.856301 3.617203 4.057647 18 O 4.123057 4.902253 3.526999 3.585937 4.825498 19 O 3.562771 5.081408 4.425192 4.532275 4.486519 11 12 13 14 15 11 C 0.000000 12 H 2.637225 0.000000 13 H 4.573484 2.493746 0.000000 14 H 1.080407 2.434983 4.763456 0.000000 15 H 1.080122 3.717329 5.561239 1.801147 0.000000 16 H 2.698515 4.924046 6.003797 3.722020 2.079907 17 S 4.602515 4.576894 4.328510 5.220983 5.022810 18 O 5.778064 5.467659 4.560883 6.438708 6.224819 19 O 4.083028 3.803039 4.075179 4.442777 4.641105 16 17 18 19 16 H 0.000000 17 S 4.678103 0.000000 18 O 5.621207 1.408493 0.000000 19 O 4.896633 1.407311 2.621902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087622 0.7259273 0.7107839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1539420393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 0.000022 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127076214679E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-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 -0.000214811 -0.000020921 0.000231613 2 6 -0.000213421 -0.000010461 0.000235240 3 6 -0.000140359 0.000000501 0.000157930 4 6 -0.000112840 0.000006297 0.000109658 5 6 -0.000113329 0.000001481 0.000103625 6 6 -0.000164909 -0.000005872 0.000158014 7 1 -0.000010814 -0.000000443 0.000012636 8 1 -0.000022362 -0.000002612 0.000022977 9 1 -0.000021817 -0.000001809 0.000024247 10 6 -0.000101797 0.000001952 0.000121253 11 6 -0.000088916 0.000016137 0.000083374 12 1 -0.000006126 0.000001455 0.000005140 13 1 -0.000014054 -0.000000691 0.000012861 14 1 -0.000005799 0.000002207 0.000004612 15 1 -0.000007621 0.000001614 0.000007860 16 1 -0.000001507 0.000000540 0.000006438 17 16 0.000790790 0.000027123 -0.000820530 18 8 -0.000054839 0.000048957 -0.000042588 19 8 0.000504530 -0.000065456 -0.000434358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820530 RMS 0.000193931 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 = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014620107 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.21846 # 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 0.370469 -0.393316 1.928903 2 6 0 -0.156452 0.783947 1.539733 3 6 0 -1.280905 0.865226 0.591153 4 6 0 -1.822234 -0.418966 0.070914 5 6 0 -1.183444 -1.660063 0.543875 6 6 0 -0.155717 -1.651879 1.414283 7 1 0 -1.388360 2.999790 0.601071 8 1 0 1.201677 -0.448152 2.632140 9 1 0 0.225482 1.730961 1.922639 10 6 0 -1.771267 2.062122 0.227483 11 6 0 -2.846331 -0.477279 -0.796682 12 1 0 -1.583209 -2.592777 0.143651 13 1 0 0.315405 -2.570553 1.760275 14 1 0 -3.242044 -1.404512 -1.185153 15 1 0 -3.356967 0.392946 -1.182183 16 1 0 -2.593797 2.188246 -0.461024 17 16 0 1.680437 0.372497 -1.133705 18 8 0 2.809021 0.635207 -0.333259 19 8 0 1.125160 -0.730566 -1.808269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.469927 1.473365 0.000000 4 C 2.874148 2.525719 1.487560 0.000000 5 C 2.436718 2.831895 2.527611 1.473793 0.000000 6 C 1.457973 2.439055 2.877396 2.470222 1.346811 7 H 4.045960 2.703451 2.137291 3.486719 4.664708 8 H 1.090163 2.134463 3.471858 3.962924 3.393874 9 H 2.129229 1.090563 2.188962 3.499173 3.922385 10 C 3.675737 2.441999 1.343605 2.486546 3.781574 11 C 4.217069 3.779547 2.485753 1.343465 2.441571 12 H 3.441164 3.922620 3.499919 2.188122 1.090847 13 H 2.184451 3.394695 3.964798 3.471709 2.134284 14 H 4.875460 4.662106 3.486121 2.136554 2.700496 15 H 4.918419 4.219598 2.770885 2.141228 3.452293 16 H 4.600335 3.451917 2.140361 2.770527 4.220000 17 S 3.417902 3.269667 3.462291 3.787641 3.891965 18 O 3.481634 3.510592 4.199398 4.766882 4.688007 19 O 3.827499 3.891708 3.754054 3.509352 3.424354 6 7 8 9 10 6 C 0.000000 7 H 4.880446 0.000000 8 H 2.185098 4.766743 0.000000 9 H 3.441998 2.441507 2.490960 0.000000 10 C 4.220463 1.079540 4.574084 2.640119 0.000000 11 C 3.675250 4.021120 5.305096 4.659085 2.941639 12 H 2.130147 5.614625 4.306691 5.013070 4.659451 13 H 1.088865 5.939301 2.459718 4.305516 5.307102 14 H 4.042731 5.101433 5.935740 5.613671 4.021974 15 H 4.601190 3.721700 6.003144 4.925865 2.699584 16 H 4.920119 1.799925 5.560924 3.720120 1.080048 17 S 3.736549 4.396547 3.883846 3.647404 4.076999 18 O 4.132111 4.907366 3.542713 3.600615 4.830068 19 O 3.588078 5.102769 4.450039 4.559409 4.509177 11 12 13 14 15 11 C 0.000000 12 H 2.637241 0.000000 13 H 4.573445 2.493733 0.000000 14 H 1.080397 2.435042 4.763469 0.000000 15 H 1.080116 3.717337 5.561178 1.801130 0.000000 16 H 2.698418 4.923932 6.003648 3.721894 2.079808 17 S 4.618153 4.590847 4.347410 5.233663 5.037678 18 O 5.782335 5.471655 4.569234 6.442171 6.228866 19 O 4.106118 3.822706 4.095822 4.462616 4.663016 16 17 18 19 16 H 0.000000 17 S 4.692389 0.000000 18 O 5.623051 1.408344 0.000000 19 O 4.915808 1.407166 2.622285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036577 0.7207148 0.7055712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7482841129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000471 0.000009 0.000502 Rot= 1.000000 -0.000028 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128021714124E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.90D-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 -0.000205482 -0.000017392 0.000222353 2 6 -0.000208784 -0.000006997 0.000230325 3 6 -0.000133283 0.000003487 0.000152201 4 6 -0.000101790 0.000008971 0.000100964 5 6 -0.000092690 0.000005124 0.000085512 6 6 -0.000146107 -0.000000585 0.000140166 7 1 -0.000010753 -0.000000373 0.000012265 8 1 -0.000022135 -0.000002412 0.000022123 9 1 -0.000022360 -0.000002131 0.000024094 10 6 -0.000096703 0.000004515 0.000116085 11 6 -0.000083429 0.000017457 0.000079943 12 1 -0.000003456 0.000002462 0.000003264 13 1 -0.000011866 -0.000000098 0.000010897 14 1 -0.000005001 0.000002486 0.000004179 15 1 -0.000007766 0.000001548 0.000008239 16 1 -0.000000456 0.000000645 0.000006282 17 16 0.000742589 0.000013063 -0.000766255 18 8 -0.000066841 0.000042022 -0.000048185 19 8 0.000476312 -0.000071793 -0.000404453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766255 RMS 0.000182065 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 = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015877922 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.52167 # 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 0.361351 -0.393752 1.938875 2 6 0 -0.165748 0.783595 1.550371 3 6 0 -1.286844 0.865357 0.597898 4 6 0 -1.826625 -0.418529 0.075301 5 6 0 -1.187403 -1.659742 0.547283 6 6 0 -0.161914 -1.651944 1.420306 7 1 0 -1.393796 2.999913 0.607940 8 1 0 1.190552 -0.449005 2.644383 9 1 0 0.214174 1.730347 1.935835 10 6 0 -1.775563 2.062451 0.232666 11 6 0 -2.850047 -0.476460 -0.793125 12 1 0 -1.585146 -2.592167 0.144412 13 1 0 0.309455 -2.570713 1.765729 14 1 0 -3.244764 -1.403457 -1.183143 15 1 0 -3.361229 0.393879 -1.177626 16 1 0 -2.595440 2.188966 -0.458911 17 16 0 1.691442 0.372215 -1.147320 18 8 0 2.809303 0.637327 -0.332986 19 8 0 1.140873 -0.733125 -1.821747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347188 0.000000 3 C 2.469842 1.473345 0.000000 4 C 2.874154 2.525756 1.487560 0.000000 5 C 2.436780 2.831935 2.527563 1.473764 0.000000 6 C 1.458001 2.439012 2.877260 2.470144 1.346796 7 H 4.045849 2.703395 2.137258 3.486659 4.664618 8 H 1.090124 2.134412 3.471763 3.962887 3.393875 9 H 2.129195 1.090534 2.188913 3.499160 3.922397 10 C 3.675662 2.441992 1.343606 2.486490 3.781486 11 C 4.217077 3.779573 2.485764 1.343470 2.441564 12 H 3.441217 3.922649 3.499872 2.188102 1.090835 13 H 2.184452 3.394639 3.964666 3.471640 2.134260 14 H 4.875506 4.662149 3.486126 2.136558 2.700516 15 H 4.918388 4.219590 2.770893 2.141224 3.452273 16 H 4.600264 3.451911 2.140377 2.770468 4.219899 17 S 3.446803 3.300898 3.486999 3.807476 3.910023 18 O 3.495274 3.524110 4.206775 4.772144 4.693086 19 O 3.855529 3.921591 3.782014 3.536072 3.448448 6 7 8 9 10 6 C 0.000000 7 H 4.880292 0.000000 8 H 2.185084 4.766655 0.000000 9 H 3.441963 2.441449 2.490970 0.000000 10 C 4.220318 1.079542 4.574018 2.640101 0.000000 11 C 3.675200 4.021047 5.305060 4.659042 2.941570 12 H 2.130144 5.614520 4.306681 5.013071 4.659347 13 H 1.088872 5.939143 2.459677 4.305477 5.306957 14 H 4.042728 5.101346 5.935736 5.613645 4.021888 15 H 4.601114 3.721619 6.003076 4.925778 2.699516 16 H 4.919969 1.799932 5.560852 3.720091 1.080038 17 S 3.758304 4.416382 3.911816 3.678680 4.096509 18 O 4.140401 4.912555 3.558819 3.616204 4.834453 19 O 3.612809 5.124793 4.475434 4.587689 4.532269 11 12 13 14 15 11 C 0.000000 12 H 2.637265 0.000000 13 H 4.573411 2.493721 0.000000 14 H 1.080388 2.435111 4.763487 0.000000 15 H 1.080110 3.717355 5.561121 1.801114 0.000000 16 H 2.698337 4.923812 6.003498 3.721779 2.079740 17 S 4.633662 4.603494 4.365383 5.245991 5.052808 18 O 5.786233 5.474369 4.576610 6.445098 6.232828 19 O 4.129333 3.840963 4.115576 4.482296 4.685504 16 17 18 19 16 H 0.000000 17 S 4.706575 0.000000 18 O 5.624472 1.408204 0.000000 19 O 4.935178 1.407037 2.622633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986463 0.7156070 0.7004204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3490043717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128910170325E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.58D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.74D-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 -0.000195844 -0.000014427 0.000212101 2 6 -0.000203018 -0.000004006 0.000223827 3 6 -0.000126178 0.000006079 0.000146156 4 6 -0.000091672 0.000011243 0.000092927 5 6 -0.000074444 0.000008438 0.000069589 6 6 -0.000128815 0.000004377 0.000123787 7 1 -0.000010662 -0.000000347 0.000011837 8 1 -0.000021828 -0.000002280 0.000021067 9 1 -0.000022723 -0.000002602 0.000023607 10 6 -0.000091852 0.000006804 0.000111053 11 6 -0.000078394 0.000018586 0.000076626 12 1 -0.000001079 0.000003591 0.000001785 13 1 -0.000009907 0.000000549 0.000009133 14 1 -0.000004305 0.000002776 0.000003821 15 1 -0.000007792 0.000001374 0.000008561 16 1 0.000000486 0.000000737 0.000006238 17 16 0.000693701 -0.000000864 -0.000711025 18 8 -0.000076827 0.000036219 -0.000053326 19 8 0.000451152 -0.000076245 -0.000377764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711025 RMS 0.000170474 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017166047 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.82488 # 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 0.352141 -0.394048 1.949006 2 6 0 -0.175336 0.783364 1.561370 3 6 0 -1.292850 0.865618 0.604768 4 6 0 -1.830857 -0.417959 0.079584 5 6 0 -1.190816 -1.659249 0.550170 6 6 0 -0.167709 -1.651834 1.425965 7 1 0 -1.399443 3.000158 0.615081 8 1 0 1.179146 -0.449721 2.656995 9 1 0 0.202220 1.729834 1.949768 10 6 0 -1.779908 2.062907 0.237953 11 6 0 -2.853761 -0.475539 -0.789481 12 1 0 -1.586145 -2.591355 0.144229 13 1 0 0.304163 -2.570671 1.770545 14 1 0 -3.247316 -1.402294 -1.181218 15 1 0 -3.365804 0.394883 -1.172632 16 1 0 -2.596943 2.189817 -0.456891 17 16 0 1.702289 0.371676 -1.160829 18 8 0 2.809265 0.639408 -0.332824 19 8 0 1.156734 -0.736024 -1.835218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347142 0.000000 3 C 2.469763 1.473327 0.000000 4 C 2.874158 2.525790 1.487561 0.000000 5 C 2.436841 2.831975 2.527517 1.473738 0.000000 6 C 1.458027 2.438972 2.877129 2.470071 1.346782 7 H 4.045742 2.703345 2.137225 3.486602 4.664526 8 H 1.090086 2.134365 3.471674 3.962849 3.393876 9 H 2.129167 1.090507 2.188865 3.499143 3.922411 10 C 3.675590 2.441989 1.343607 2.486437 3.781395 11 C 4.217079 3.779590 2.485774 1.343474 2.441561 12 H 3.441269 3.922678 3.499825 2.188084 1.090823 13 H 2.184454 3.394588 3.964538 3.471574 2.134237 14 H 4.875546 4.662184 3.486131 2.136562 2.700541 15 H 4.918348 4.219570 2.770899 2.141219 3.452256 16 H 4.600195 3.451908 2.140393 2.770413 4.219795 17 S 3.475673 3.332466 3.511718 3.826913 3.927114 18 O 3.508880 3.537873 4.213976 4.776907 4.697249 19 O 3.883898 3.952185 3.810412 3.562770 3.471802 6 7 8 9 10 6 C 0.000000 7 H 4.880136 0.000000 8 H 2.185070 4.766571 0.000000 9 H 3.441932 2.441400 2.490987 0.000000 10 C 4.220173 1.079545 4.573955 2.640091 0.000000 11 C 3.675153 4.020983 5.305017 4.658989 2.941511 12 H 2.130142 5.614408 4.306672 5.013073 4.659236 13 H 1.088880 5.938981 2.459638 4.305445 5.306810 14 H 4.042728 5.101266 5.935726 5.613609 4.021810 15 H 4.601040 3.721552 6.002997 4.925675 2.699467 16 H 4.919818 1.799940 5.560782 3.720068 1.080029 17 S 3.779283 4.436610 3.940070 3.710877 4.116132 18 O 4.147951 4.917813 3.575263 3.632621 4.838661 19 O 3.637055 5.147529 4.501383 4.617106 4.555866 11 12 13 14 15 11 C 0.000000 12 H 2.637299 0.000000 13 H 4.573379 2.493711 0.000000 14 H 1.080379 2.435193 4.763508 0.000000 15 H 1.080105 3.717382 5.561066 1.801099 0.000000 16 H 2.698276 4.923684 6.003343 3.721679 2.079716 17 S 4.649007 4.614815 4.382364 5.257944 5.068160 18 O 5.789776 5.475859 4.583045 6.447519 6.236710 19 O 4.152769 3.857958 4.134529 4.501920 4.708643 16 17 18 19 16 H 0.000000 17 S 4.720652 0.000000 18 O 5.625500 1.408073 0.000000 19 O 4.954838 1.406922 2.622949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937426 0.7106014 0.6953342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9560648227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129743585645E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-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 -0.000185794 -0.000011966 0.000200806 2 6 -0.000196108 -0.000001459 0.000215788 3 6 -0.000119037 0.000008287 0.000139765 4 6 -0.000082419 0.000013129 0.000085446 5 6 -0.000058458 0.000011447 0.000055646 6 6 -0.000112878 0.000009001 0.000108689 7 1 -0.000010534 -0.000000359 0.000011356 8 1 -0.000021418 -0.000002204 0.000019821 9 1 -0.000022891 -0.000003193 0.000022813 10 6 -0.000087246 0.000008833 0.000106126 11 6 -0.000073760 0.000019527 0.000073373 12 1 0.000001002 0.000004802 0.000000662 13 1 -0.000008159 0.000001235 0.000007550 14 1 -0.000003702 0.000003070 0.000003529 15 1 -0.000007705 0.000001102 0.000008824 16 1 0.000001304 0.000000820 0.000006277 17 16 0.000643923 -0.000014523 -0.000654999 18 8 -0.000084742 0.000031368 -0.000057969 19 8 0.000428621 -0.000078916 -0.000353502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654999 RMS 0.000159071 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 = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018503369 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.12810 # 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 0.342866 -0.394205 1.959250 2 6 0 -0.185184 0.783254 1.572680 3 6 0 -1.298920 0.866008 0.611749 4 6 0 -1.834942 -0.417254 0.083770 5 6 0 -1.193709 -1.658578 0.552560 6 6 0 -0.173106 -1.651548 1.431256 7 1 0 -1.405299 3.000524 0.622490 8 1 0 1.167506 -0.450304 2.669903 9 1 0 0.189674 1.729416 1.964356 10 6 0 -1.784311 2.063490 0.243355 11 6 0 -2.857485 -0.474513 -0.785746 12 1 0 -1.586258 -2.590334 0.143162 13 1 0 0.299515 -2.570423 1.774731 14 1 0 -3.249725 -1.401022 -1.179359 15 1 0 -3.370694 0.395956 -1.167211 16 1 0 -2.598339 2.190801 -0.454922 17 16 0 1.712935 0.370862 -1.174163 18 8 0 2.808921 0.641468 -0.332787 19 8 0 1.172820 -0.739254 -1.848746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347101 0.000000 3 C 2.469688 1.473311 0.000000 4 C 2.874161 2.525820 1.487562 0.000000 5 C 2.436899 2.832015 2.527471 1.473713 0.000000 6 C 1.458052 2.438935 2.877002 2.470000 1.346769 7 H 4.045639 2.703300 2.137192 3.486548 4.664429 8 H 1.090049 2.134323 3.471590 3.962811 3.393877 9 H 2.129145 1.090483 2.188820 3.499123 3.922426 10 C 3.675519 2.441990 1.343608 2.486387 3.781298 11 C 4.217073 3.779596 2.485783 1.343478 2.441562 12 H 3.441320 3.922706 3.499777 2.188070 1.090812 13 H 2.184456 3.394540 3.964415 3.471512 2.134217 14 H 4.875577 4.662208 3.486134 2.136564 2.700570 15 H 4.918297 4.219535 2.770902 2.141214 3.452244 16 H 4.600127 3.451909 2.140409 2.770363 4.219683 17 S 3.504382 3.364233 3.536372 3.845901 3.943194 18 O 3.522426 3.551840 4.221010 4.781200 4.700542 19 O 3.912636 3.983511 3.839324 3.589559 3.494551 6 7 8 9 10 6 C 0.000000 7 H 4.879977 0.000000 8 H 2.185056 4.766492 0.000000 9 H 3.441907 2.441364 2.491010 0.000000 10 C 4.220024 1.079549 4.573896 2.640089 0.000000 11 C 3.675106 4.020928 5.304965 4.658921 2.941465 12 H 2.130143 5.614286 4.306665 5.013076 4.659114 13 H 1.088888 5.938813 2.459602 4.305419 5.306656 14 H 4.042729 5.101194 5.935706 5.613560 4.021741 15 H 4.600965 3.721503 6.002904 4.925551 2.699441 16 H 4.919661 1.799948 5.560715 3.720054 1.080019 17 S 3.799408 4.457182 3.968456 3.743834 4.135828 18 O 4.154787 4.923144 3.591985 3.649788 4.842712 19 O 3.660904 5.171040 4.527881 4.647651 4.580053 11 12 13 14 15 11 C 0.000000 12 H 2.637345 0.000000 13 H 4.573351 2.493704 0.000000 14 H 1.080371 2.435292 4.763534 0.000000 15 H 1.080099 3.717420 5.561013 1.801086 0.000000 16 H 2.698240 4.923542 6.003179 3.721599 2.079749 17 S 4.664147 4.624792 4.398282 5.269497 5.083696 18 O 5.792991 5.476191 4.588572 6.449468 6.240527 19 O 4.176532 3.873849 4.152762 4.521606 4.732517 16 17 18 19 16 H 0.000000 17 S 4.734614 0.000000 18 O 5.626171 1.407950 0.000000 19 O 4.974898 1.406821 2.623233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889620 0.7056945 0.6903147 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5693753566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000457 0.000046 0.000504 Rot= 1.000000 -0.000043 0.000025 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130523412029E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-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 -0.000175306 -0.000009939 0.000188521 2 6 -0.000188112 0.000000670 0.000206348 3 6 -0.000111886 0.000010122 0.000133032 4 6 -0.000073981 0.000014656 0.000078449 5 6 -0.000044587 0.000014165 0.000043484 6 6 -0.000098169 0.000013274 0.000094731 7 1 -0.000010373 -0.000000402 0.000010832 8 1 -0.000020890 -0.000002173 0.000018410 9 1 -0.000022862 -0.000003873 0.000021744 10 6 -0.000082869 0.000010619 0.000101279 11 6 -0.000069470 0.000020280 0.000070145 12 1 0.000002793 0.000006059 -0.000000149 13 1 -0.000006605 0.000001948 0.000006126 14 1 -0.000003187 0.000003362 0.000003290 15 1 -0.000007513 0.000000743 0.000009027 16 1 0.000001985 0.000000897 0.000006377 17 16 0.000593210 -0.000027839 -0.000598668 18 8 -0.000090539 0.000027299 -0.000062027 19 8 0.000408361 -0.000079866 -0.000330953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598668 RMS 0.000147830 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019897146 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.43131 # 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 0.333557 -0.394225 1.969557 2 6 0 -0.195259 0.783260 1.584246 3 6 0 -1.305054 0.866531 0.618832 4 6 0 -1.838894 -0.416410 0.087864 5 6 0 -1.196106 -1.657725 0.554476 6 6 0 -0.178108 -1.651081 1.436174 7 1 0 -1.411367 3.001014 0.630167 8 1 0 1.155684 -0.450760 2.683026 9 1 0 0.176591 1.729088 1.979518 10 6 0 -1.788787 2.064204 0.248883 11 6 0 -2.861235 -0.473382 -0.781912 12 1 0 -1.585542 -2.589095 0.141270 13 1 0 0.295502 -2.569963 1.778293 14 1 0 -3.252019 -1.399637 -1.177544 15 1 0 -3.375901 0.397097 -1.161371 16 1 0 -2.599668 2.191922 -0.452956 17 16 0 1.723336 0.369757 -1.187257 18 8 0 2.808284 0.643527 -0.332891 19 8 0 1.189215 -0.742810 -1.862392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.469617 1.473297 0.000000 4 C 2.874161 2.525846 1.487564 0.000000 5 C 2.436957 2.832054 2.527425 1.473691 0.000000 6 C 1.458076 2.438901 2.876878 2.469932 1.346758 7 H 4.045538 2.703261 2.137159 3.486497 4.664324 8 H 1.090013 2.134285 3.471511 3.962769 3.393878 9 H 2.129130 1.090460 2.188777 3.499099 3.922441 10 C 3.675450 2.441996 1.343607 2.486339 3.781192 11 C 4.217054 3.779587 2.485790 1.343480 2.441568 12 H 3.441370 3.922734 3.499727 2.188059 1.090802 13 H 2.184460 3.394496 3.964293 3.471453 2.134198 14 H 4.875597 4.662220 3.486137 2.136566 2.700607 15 H 4.918229 4.219480 2.770902 2.141209 3.452236 16 H 4.600058 3.451913 2.140425 2.770318 4.219560 17 S 3.532793 3.396059 3.560883 3.864385 3.958214 18 O 3.535883 3.565980 4.227891 4.785056 4.703012 19 O 3.941763 4.015591 3.868828 3.616557 3.516828 6 7 8 9 10 6 C 0.000000 7 H 4.879813 0.000000 8 H 2.185043 4.766417 0.000000 9 H 3.441886 2.441343 2.491041 0.000000 10 C 4.219869 1.079554 4.573839 2.640096 0.000000 11 C 3.675059 4.020885 5.304899 4.658837 2.941433 12 H 2.130145 5.614150 4.306660 5.013080 4.658979 13 H 1.088896 5.938635 2.459569 4.305401 5.306492 14 H 4.042731 5.101132 5.935673 5.613495 4.021684 15 H 4.600887 3.721476 6.002792 4.925402 2.699443 16 H 4.919496 1.799957 5.560650 3.720048 1.080009 17 S 3.818595 4.478047 3.996820 3.777389 4.155557 18 O 4.160932 4.928557 3.608921 3.667628 4.846632 19 O 3.684436 5.195392 4.554914 4.679313 4.604922 11 12 13 14 15 11 C 0.000000 12 H 2.637404 0.000000 13 H 4.573324 2.493699 0.000000 14 H 1.080363 2.435410 4.763563 0.000000 15 H 1.080095 3.717473 5.560960 1.801073 0.000000 16 H 2.698236 4.923381 6.003002 3.721544 2.079852 17 S 4.679047 4.633408 4.413066 5.280625 5.099376 18 O 5.795908 5.475434 4.593222 6.450986 6.244297 19 O 4.200735 3.888793 4.170348 4.541475 4.757216 16 17 18 19 16 H 0.000000 17 S 4.748458 0.000000 18 O 5.626534 1.407836 0.000000 19 O 4.995478 1.406733 2.623487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843208 0.7008821 0.6853635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1888402478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131250855819E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-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 -0.000164424 -0.000008280 0.000175373 2 6 -0.000179152 0.000002407 0.000195721 3 6 -0.000104766 0.000011596 0.000126012 4 6 -0.000066307 0.000015843 0.000071888 5 6 -0.000032684 0.000016612 0.000032904 6 6 -0.000084589 0.000017188 0.000081815 7 1 -0.000010177 -0.000000470 0.000010270 8 1 -0.000020236 -0.000002177 0.000016866 9 1 -0.000022644 -0.000004620 0.000020446 10 6 -0.000078725 0.000012171 0.000096511 11 6 -0.000065480 0.000020854 0.000066915 12 1 0.000004300 0.000007325 -0.000000690 13 1 -0.000005227 0.000002679 0.000004844 14 1 -0.000002752 0.000003646 0.000003096 15 1 -0.000007222 0.000000309 0.000009172 16 1 0.000002523 0.000000969 0.000006511 17 16 0.000541731 -0.000040813 -0.000542759 18 8 -0.000094242 0.000023854 -0.000065415 19 8 0.000390071 -0.000079093 -0.000309482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542759 RMS 0.000136777 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 = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021361905 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.73452 # 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 0.324247 -0.394109 1.979873 2 6 0 -0.205530 0.783381 1.596018 3 6 0 -1.311252 0.867187 0.626006 4 6 0 -1.842728 -0.415424 0.091873 5 6 0 -1.198035 -1.656682 0.555936 6 6 0 -0.182716 -1.650430 1.440707 7 1 0 -1.417652 3.001629 0.638113 8 1 0 1.143737 -0.451093 2.696282 9 1 0 0.163023 1.728845 1.995176 10 6 0 -1.793353 2.065051 0.254552 11 6 0 -2.865026 -0.472143 -0.777973 12 1 0 -1.584051 -2.587627 0.138610 13 1 0 0.292115 -2.569286 1.781227 14 1 0 -3.254224 -1.398137 -1.175755 15 1 0 -3.381430 0.398308 -1.155117 16 1 0 -2.600973 2.193186 -0.450947 17 16 0 1.733444 0.368344 -1.200046 18 8 0 2.807374 0.645598 -0.333152 19 8 0 1.206003 -0.746691 -1.876206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.469551 1.473285 0.000000 4 C 2.874157 2.525867 1.487567 0.000000 5 C 2.437012 2.832091 2.527378 1.473671 0.000000 6 C 1.458100 2.438868 2.876756 2.469865 1.346748 7 H 4.045438 2.703229 2.137127 3.486448 4.664209 8 H 1.089978 2.134251 3.471437 3.962725 3.393879 9 H 2.129122 1.090440 2.188736 3.499069 3.922458 10 C 3.675381 2.442005 1.343606 2.486294 3.781076 11 C 4.217021 3.779563 2.485795 1.343482 2.441579 12 H 3.441421 3.922761 3.499673 2.188050 1.090793 13 H 2.184465 3.394455 3.964173 3.471397 2.134181 14 H 4.875604 4.662217 3.486139 2.136568 2.700651 15 H 4.918143 4.219403 2.770899 2.141202 3.452232 16 H 4.599988 3.451922 2.140440 2.770277 4.219424 17 S 3.560767 3.427806 3.585176 3.882313 3.972124 18 O 3.549225 3.580262 4.234639 4.788514 4.704707 19 O 3.971291 4.048442 3.899004 3.643876 3.538756 6 7 8 9 10 6 C 0.000000 7 H 4.879640 0.000000 8 H 2.185029 4.766346 0.000000 9 H 3.441870 2.441338 2.491079 0.000000 10 C 4.219706 1.079560 4.573786 2.640115 0.000000 11 C 3.675009 4.020856 5.304816 4.658732 2.941419 12 H 2.130149 5.613998 4.306657 5.013086 4.658826 13 H 1.088905 5.938443 2.459538 4.305388 5.306316 14 H 4.042732 5.101083 5.935622 5.613411 4.021640 15 H 4.600805 3.721475 6.002656 4.925222 2.699479 16 H 4.919320 1.799967 5.560585 3.720054 1.079999 17 S 3.836756 4.499158 4.024997 3.811381 4.175280 18 O 4.166409 4.934073 3.626002 3.686072 4.850456 19 O 3.707722 5.220657 4.582455 4.712078 4.630567 11 12 13 14 15 11 C 0.000000 12 H 2.637479 0.000000 13 H 4.573298 2.493698 0.000000 14 H 1.080356 2.435553 4.763597 0.000000 15 H 1.080090 3.717541 5.560905 1.801061 0.000000 16 H 2.698268 4.923198 6.002808 3.721516 2.080037 17 S 4.693665 4.640640 4.426634 5.291302 5.115159 18 O 5.798563 5.473657 4.597022 6.452116 6.248045 19 O 4.225491 3.902939 4.187345 4.561649 4.782837 16 17 18 19 16 H 0.000000 17 S 4.762181 0.000000 18 O 5.626644 1.407729 0.000000 19 O 5.016703 1.406658 2.623713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798366 0.6961599 0.6804827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8143958934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000449 0.000071 0.000503 Rot= 1.000000 -0.000051 0.000024 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131927132300E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-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 -0.000153244 -0.000006927 0.000161552 2 6 -0.000169395 0.000003771 0.000184172 3 6 -0.000097731 0.000012724 0.000118773 4 6 -0.000059350 0.000016706 0.000065725 5 6 -0.000022611 0.000018800 0.000023726 6 6 -0.000072047 0.000020739 0.000069871 7 1 -0.000009952 -0.000000562 0.000009682 8 1 -0.000019458 -0.000002208 0.000015229 9 1 -0.000022251 -0.000005414 0.000018966 10 6 -0.000074819 0.000013513 0.000091826 11 6 -0.000061748 0.000021255 0.000063676 12 1 0.000005538 0.000008575 -0.000001006 13 1 -0.000004017 0.000003422 0.000003691 14 1 -0.000002385 0.000003918 0.000002935 15 1 -0.000006841 -0.000000190 0.000009263 16 1 0.000002917 0.000001039 0.000006664 17 16 0.000489834 -0.000053521 -0.000488183 18 8 -0.000095919 0.000020920 -0.000068028 19 8 0.000373477 -0.000076560 -0.000288535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489834 RMS 0.000125984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022918107 at pt 286 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.03773 # 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 0.314971 -0.393856 1.990143 2 6 0 -0.215966 0.783615 1.607946 3 6 0 -1.317515 0.867978 0.633261 4 6 0 -1.846459 -0.414292 0.095800 5 6 0 -1.199518 -1.655442 0.556957 6 6 0 -0.186928 -1.649589 1.444839 7 1 0 -1.424165 3.002370 0.646333 8 1 0 1.131725 -0.451305 2.709580 9 1 0 0.149023 1.728680 2.011251 10 6 0 -1.798029 2.066033 0.260377 11 6 0 -2.868873 -0.470793 -0.773925 12 1 0 -1.581839 -2.585919 0.135231 13 1 0 0.289354 -2.568383 1.783524 14 1 0 -3.256367 -1.396516 -1.173975 15 1 0 -3.387285 0.399588 -1.148456 16 1 0 -2.602301 2.194597 -0.448845 17 16 0 1.743211 0.366608 -1.212468 18 8 0 2.806213 0.647696 -0.333584 19 8 0 1.223266 -0.750897 -1.890224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.469487 1.473275 0.000000 4 C 2.874149 2.525881 1.487569 0.000000 5 C 2.437067 2.832128 2.527329 1.473652 0.000000 6 C 1.458123 2.438837 2.876635 2.469800 1.346739 7 H 4.045339 2.703205 2.137095 3.486402 4.664082 8 H 1.089944 2.134221 3.471367 3.962676 3.393880 9 H 2.129119 1.090422 2.188698 3.499033 3.922476 10 C 3.675311 2.442020 1.343604 2.486251 3.780945 11 C 4.216972 3.779519 2.485798 1.343482 2.441595 12 H 3.441471 3.922786 3.499615 2.188045 1.090784 13 H 2.184471 3.394417 3.964052 3.471343 2.134167 14 H 4.875594 4.662198 3.486141 2.136570 2.700703 15 H 4.918033 4.219300 2.770893 2.141195 3.452232 16 H 4.599916 3.451935 2.140454 2.770241 4.219270 17 S 3.588160 3.459335 3.609173 3.899628 3.984872 18 O 3.562418 3.594659 4.241279 4.791612 4.705676 19 O 4.001215 4.082071 3.929924 3.671622 3.560447 6 7 8 9 10 6 C 0.000000 7 H 4.879456 0.000000 8 H 2.185017 4.766281 0.000000 9 H 3.441858 2.441353 2.491125 0.000000 10 C 4.219531 1.079566 4.573735 2.640148 0.000000 11 C 3.674956 4.020843 5.304713 4.658604 2.941424 12 H 2.130156 5.613827 4.306655 5.013093 4.658654 13 H 1.088914 5.938235 2.459510 4.305381 5.306125 14 H 4.042733 5.101047 5.935552 5.613305 4.021611 15 H 4.600716 3.721503 6.002492 4.925009 2.699552 16 H 4.919129 1.799977 5.560521 3.720072 1.079989 17 S 3.853799 4.520470 4.052821 3.845652 4.194961 18 O 4.171235 4.939719 3.643153 3.705055 4.854226 19 O 3.730810 5.246906 4.610460 4.745925 4.657081 11 12 13 14 15 11 C 0.000000 12 H 2.637570 0.000000 13 H 4.573273 2.493700 0.000000 14 H 1.080349 2.435722 4.763634 0.000000 15 H 1.080087 3.717625 5.560848 1.801049 0.000000 16 H 2.698341 4.922989 6.002593 3.721520 2.080316 17 S 4.707960 4.646468 4.438901 5.301496 5.131001 18 O 5.800993 5.470928 4.599988 6.452901 6.251799 19 O 4.250904 3.916425 4.203792 4.582242 4.809471 16 17 18 19 16 H 0.000000 17 S 4.775787 0.000000 18 O 5.626563 1.407630 0.000000 19 O 5.038698 1.406596 2.623912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755279 0.6915244 0.6756749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4460610566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 0.000023 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132553652394E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141904 -0.000005814 0.000147288 2 6 -0.000159012 0.000004776 0.000171995 3 6 -0.000090872 0.000013517 0.000111415 4 6 -0.000053060 0.000017265 0.000059929 5 6 -0.000014213 0.000020745 0.000015770 6 6 -0.000060495 0.000023926 0.000058881 7 1 -0.000009711 -0.000000675 0.000009084 8 1 -0.000018566 -0.000002254 0.000013543 9 1 -0.000021708 -0.000006236 0.000017355 10 6 -0.000071144 0.000014642 0.000087237 11 6 -0.000058241 0.000021497 0.000060427 12 1 0.000006522 0.000009785 -0.000001139 13 1 -0.000002960 0.000004172 0.000002652 14 1 -0.000002073 0.000004178 0.000002797 15 1 -0.000006385 -0.000000749 0.000009312 16 1 0.000003172 0.000001110 0.000006805 17 16 0.000438053 -0.000066072 -0.000435944 18 8 -0.000095737 0.000018363 -0.000069795 19 8 0.000358334 -0.000072176 -0.000267611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438053 RMS 0.000115554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024616158 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.34094 # 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 0.305767 -0.393467 2.000306 2 6 0 -0.226534 0.783962 1.619978 3 6 0 -1.323846 0.868907 0.640587 4 6 0 -1.850102 -0.413009 0.099648 5 6 0 -1.200577 -1.653996 0.557549 6 6 0 -0.190737 -1.648551 1.448548 7 1 0 -1.430918 3.003238 0.654835 8 1 0 1.119714 -0.451400 2.722831 9 1 0 0.134644 1.728591 2.027670 10 6 0 -1.802838 2.067153 0.266374 11 6 0 -2.872792 -0.469330 -0.769762 12 1 0 -1.578954 -2.583958 0.131177 13 1 0 0.287223 -2.567246 1.785164 14 1 0 -3.258471 -1.394772 -1.172191 15 1 0 -3.393473 0.400936 -1.141392 16 1 0 -2.603702 2.196160 -0.446599 17 16 0 1.752590 0.364534 -1.224463 18 8 0 2.804824 0.649830 -0.334199 19 8 0 1.241077 -0.755431 -1.904468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.469425 1.473267 0.000000 4 C 2.874136 2.525889 1.487572 0.000000 5 C 2.437120 2.832163 2.527276 1.473636 0.000000 6 C 1.458146 2.438808 2.876513 2.469734 1.346732 7 H 4.045241 2.703189 2.137063 3.486358 4.663941 8 H 1.089912 2.134195 3.471302 3.962622 3.393881 9 H 2.129122 1.090407 2.188664 3.498991 3.922494 10 C 3.675240 2.442039 1.343601 2.486210 3.780800 11 C 4.216904 3.779455 2.485799 1.343481 2.441617 12 H 3.441521 3.922811 3.499550 2.188043 1.090776 13 H 2.184478 3.394381 3.963931 3.471291 2.134154 14 H 4.875567 4.662159 3.486141 2.136571 2.700764 15 H 4.917898 4.219168 2.770885 2.141187 3.452237 16 H 4.599840 3.451952 2.140469 2.770210 4.219096 17 S 3.614831 3.490515 3.632804 3.916278 3.996402 18 O 3.575426 3.609145 4.247837 4.794391 4.705961 19 O 4.031512 4.116471 3.961642 3.699881 3.581986 6 7 8 9 10 6 C 0.000000 7 H 4.879259 0.000000 8 H 2.185005 4.766220 0.000000 9 H 3.441851 2.441390 2.491179 0.000000 10 C 4.219344 1.079575 4.573686 2.640194 0.000000 11 C 3.674899 4.020847 5.304586 4.658450 2.941450 12 H 2.130164 5.613634 4.306655 5.013101 4.658458 13 H 1.088925 5.938009 2.459484 4.305381 5.305915 14 H 4.042731 5.101026 5.935458 5.613175 4.021600 15 H 4.600620 3.721563 6.002296 4.924757 2.699668 16 H 4.918921 1.799987 5.560457 3.720103 1.079980 17 S 3.869627 4.541943 4.080125 3.880048 4.214567 18 O 4.175419 4.945526 3.660293 3.724515 4.857988 19 O 3.753728 5.274200 4.638865 4.780823 4.684544 11 12 13 14 15 11 C 0.000000 12 H 2.637681 0.000000 13 H 4.573248 2.493706 0.000000 14 H 1.080343 2.435921 4.763675 0.000000 15 H 1.080083 3.717728 5.560788 1.801039 0.000000 16 H 2.698459 4.922749 6.002354 3.721559 2.080698 17 S 4.721890 4.650865 4.449774 5.311179 5.146862 18 O 5.803237 5.467309 4.602130 6.453385 6.255589 19 O 4.277071 3.929368 4.219704 4.603359 4.837202 16 17 18 19 16 H 0.000000 17 S 4.789280 0.000000 18 O 5.626359 1.407537 0.000000 19 O 5.061580 1.406546 2.624083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714143 0.6869731 0.6709436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0839698150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 0.000022 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133132132493E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130571 -0.000004887 0.000132833 2 6 -0.000148229 0.000005426 0.000159484 3 6 -0.000084226 0.000013996 0.000104030 4 6 -0.000047401 0.000017537 0.000054492 5 6 -0.000007338 0.000022465 0.000008883 6 6 -0.000049881 0.000026753 0.000048804 7 1 -0.000009449 -0.000000807 0.000008475 8 1 -0.000017572 -0.000002311 0.000011850 9 1 -0.000021032 -0.000007080 0.000015658 10 6 -0.000067734 0.000015583 0.000082785 11 6 -0.000054934 0.000021590 0.000057177 12 1 0.000007270 0.000010933 -0.000001126 13 1 -0.000002054 0.000004930 0.000001721 14 1 -0.000001819 0.000004423 0.000002682 15 1 -0.000005848 -0.000001358 0.000009316 16 1 0.000003289 0.000001180 0.000006931 17 16 0.000387025 -0.000078622 -0.000386980 18 8 -0.000093906 0.000016131 -0.000070675 19 8 0.000344410 -0.000065883 -0.000246339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387025 RMS 0.000105603 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026540563 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.64414 # 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 0.296677 -0.392939 2.010302 2 6 0 -0.237202 0.784420 1.632063 3 6 0 -1.330248 0.869975 0.647976 4 6 0 -1.853670 -0.411571 0.103418 5 6 0 -1.201233 -1.652335 0.557720 6 6 0 -0.194134 -1.647309 1.451808 7 1 0 -1.437930 3.004235 0.663630 8 1 0 1.107773 -0.451379 2.735938 9 1 0 0.119939 1.728571 2.044358 10 6 0 -1.807806 2.068414 0.272564 11 6 0 -2.876798 -0.467751 -0.765484 12 1 0 -1.575445 -2.581732 0.126487 13 1 0 0.285729 -2.565865 1.786126 14 1 0 -3.260561 -1.392900 -1.170394 15 1 0 -3.400000 0.402352 -1.133932 16 1 0 -2.605229 2.197879 -0.444159 17 16 0 1.761535 0.362107 -1.235978 18 8 0 2.803232 0.652010 -0.335009 19 8 0 1.259497 -0.760294 -1.918941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.469366 1.473261 0.000000 4 C 2.874117 2.525890 1.487574 0.000000 5 C 2.437172 2.832197 2.527220 1.473621 0.000000 6 C 1.458169 2.438781 2.876390 2.469669 1.346725 7 H 4.045143 2.703181 2.137032 3.486317 4.663784 8 H 1.089881 2.134173 3.471240 3.962561 3.393883 9 H 2.129131 1.090393 2.188632 3.498941 3.922513 10 C 3.675166 2.442064 1.343597 2.486170 3.780637 11 C 4.216814 3.779369 2.485799 1.343479 2.441644 12 H 3.441572 3.922835 3.499479 2.188044 1.090768 13 H 2.184487 3.394348 3.963807 3.471241 2.134144 14 H 4.875519 4.662101 3.486142 2.136573 2.700836 15 H 4.917735 4.219004 2.770874 2.141178 3.452246 16 H 4.599759 3.451973 2.140483 2.770183 4.218900 17 S 3.640637 3.521215 3.656000 3.932209 4.006660 18 O 3.588206 3.623692 4.254342 4.796891 4.705604 19 O 4.062132 4.151611 3.994198 3.728720 3.603440 6 7 8 9 10 6 C 0.000000 7 H 4.879049 0.000000 8 H 2.184995 4.766165 0.000000 9 H 3.441849 2.441451 2.491240 0.000000 10 C 4.219141 1.079584 4.573639 2.640255 0.000000 11 C 3.674837 4.020869 5.304434 4.658269 2.941499 12 H 2.130174 5.613417 4.306658 5.013109 4.658239 13 H 1.088936 5.937761 2.459462 4.305386 5.305685 14 H 4.042727 5.101022 5.935338 5.613019 4.021606 15 H 4.600515 3.721658 6.002064 4.924465 2.699829 16 H 4.918693 1.799998 5.560393 3.720149 1.079971 17 S 3.884146 4.563543 4.106736 3.914417 4.234073 18 O 4.178969 4.951535 3.677331 3.744387 4.861792 19 O 3.776477 5.302590 4.667584 4.816718 4.713028 11 12 13 14 15 11 C 0.000000 12 H 2.637811 0.000000 13 H 4.573222 2.493716 0.000000 14 H 1.080337 2.436152 4.763719 0.000000 15 H 1.080081 3.717851 5.560723 1.801029 0.000000 16 H 2.698626 4.922476 6.002088 3.721635 2.081193 17 S 4.735415 4.653809 4.459163 5.320319 5.162700 18 O 5.805335 5.462864 4.603450 6.453612 6.259449 19 O 4.304065 3.941866 4.235071 4.625087 4.866097 16 17 18 19 16 H 0.000000 17 S 4.802673 0.000000 18 O 5.626107 1.407452 0.000000 19 O 5.085457 1.406508 2.624226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675167 0.6825048 0.6662929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7283778426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000440 0.000110 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133664630600E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119405 -0.000004087 0.000118430 2 6 -0.000137209 0.000005739 0.000146918 3 6 -0.000077886 0.000014176 0.000096719 4 6 -0.000042326 0.000017539 0.000049395 5 6 -0.000001849 0.000023970 0.000002918 6 6 -0.000040189 0.000029220 0.000039656 7 1 -0.000009186 -0.000000957 0.000007882 8 1 -0.000016494 -0.000002371 0.000010194 9 1 -0.000020251 -0.000007925 0.000013924 10 6 -0.000064578 0.000016325 0.000078497 11 6 -0.000051804 0.000021549 0.000053948 12 1 0.000007805 0.000012007 -0.000001010 13 1 -0.000001289 0.000005693 0.000000885 14 1 -0.000001602 0.000004656 0.000002576 15 1 -0.000005252 -0.000002017 0.000009294 16 1 0.000003277 0.000001254 0.000007010 17 16 0.000337496 -0.000091268 -0.000342156 18 8 -0.000090703 0.000014136 -0.000070659 19 8 0.000331445 -0.000057639 -0.000224421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342156 RMS 0.000096255 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028847994 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.94734 # 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 0.287744 -0.392272 2.020066 2 6 0 -0.247935 0.784988 1.644150 3 6 0 -1.336724 0.871185 0.655418 4 6 0 -1.857177 -0.409974 0.107110 5 6 0 -1.201504 -1.650452 0.557473 6 6 0 -0.197108 -1.645857 1.454589 7 1 0 -1.445220 3.005360 0.672729 8 1 0 1.095977 -0.451242 2.748803 9 1 0 0.104963 1.728615 2.061241 10 6 0 -1.812961 2.069817 0.278964 11 6 0 -2.880902 -0.466053 -0.761089 12 1 0 -1.571360 -2.579229 0.121194 13 1 0 0.284881 -2.564230 1.786378 14 1 0 -3.262655 -1.390897 -1.168575 15 1 0 -3.406871 0.403835 -1.126082 16 1 0 -2.606942 2.199757 -0.441472 17 16 0 1.770009 0.359316 -1.246967 18 8 0 2.801462 0.654240 -0.336019 19 8 0 1.278568 -0.765487 -1.933621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.469309 1.473256 0.000000 4 C 2.874091 2.525884 1.487576 0.000000 5 C 2.437223 2.832231 2.527159 1.473608 0.000000 6 C 1.458191 2.438755 2.876265 2.469602 1.346718 7 H 4.045044 2.703183 2.137000 3.486278 4.663610 8 H 1.089851 2.134155 3.471182 3.962494 3.393884 9 H 2.129146 1.090382 2.188603 3.498883 3.922533 10 C 3.675089 2.442094 1.343591 2.486132 3.780456 11 C 4.216703 3.779259 2.485797 1.343476 2.441676 12 H 3.441622 3.922857 3.499401 2.188049 1.090761 13 H 2.184496 3.394317 3.963679 3.471192 2.134137 14 H 4.875451 4.662021 3.486141 2.136575 2.700918 15 H 4.917542 4.218809 2.770861 2.141168 3.452260 16 H 4.599672 3.452000 2.140496 2.770160 4.218679 17 S 3.665447 3.551317 3.678704 3.947380 4.015602 18 O 3.600709 3.638267 4.260821 4.799149 4.704643 19 O 4.093002 4.187438 4.027601 3.758174 3.624840 6 7 8 9 10 6 C 0.000000 7 H 4.878822 0.000000 8 H 2.184986 4.766115 0.000000 9 H 3.441850 2.441539 2.491309 0.000000 10 C 4.218923 1.079595 4.573593 2.640334 0.000000 11 C 3.674768 4.020911 5.304255 4.658058 2.941572 12 H 2.130186 5.613175 4.306662 5.013119 4.657992 13 H 1.088948 5.937491 2.459443 4.305396 5.305434 14 H 4.042719 5.101034 5.935190 5.612835 4.021632 15 H 4.600401 3.721791 6.001794 4.924129 2.700037 16 H 4.918444 1.800010 5.560328 3.720211 1.079962 17 S 3.897265 4.585245 4.132493 3.948620 4.253463 18 O 4.181883 4.957786 3.694170 3.764604 4.865692 19 O 3.799031 5.332107 4.696508 4.853537 4.742577 11 12 13 14 15 11 C 0.000000 12 H 2.637961 0.000000 13 H 4.573196 2.493730 0.000000 14 H 1.080332 2.436416 4.763767 0.000000 15 H 1.080079 3.717994 5.560654 1.801019 0.000000 16 H 2.698843 4.922168 6.001794 3.721752 2.081805 17 S 4.748503 4.655283 4.466980 5.328893 5.178483 18 O 5.807323 5.457650 4.603944 6.453624 6.263410 19 O 4.331937 3.953987 4.249857 4.647488 4.896200 16 17 18 19 16 H 0.000000 17 S 4.815988 0.000000 18 O 5.625884 1.407374 0.000000 19 O 5.110418 1.406482 2.624341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638566 0.6781192 0.6617270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3796763017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134153514170E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108570 -0.000003364 0.000104305 2 6 -0.000126154 0.000005709 0.000134549 3 6 -0.000071892 0.000014073 0.000089566 4 6 -0.000037802 0.000017285 0.000044641 5 6 0.000002397 0.000025287 -0.000002242 6 6 -0.000031384 0.000031335 0.000031416 7 1 -0.000008917 -0.000001127 0.000007300 8 1 -0.000015348 -0.000002424 0.000008609 9 1 -0.000019382 -0.000008766 0.000012195 10 6 -0.000061699 0.000016890 0.000074416 11 6 -0.000048826 0.000021384 0.000050746 12 1 0.000008143 0.000012991 -0.000000818 13 1 -0.000000662 0.000006460 0.000000140 14 1 -0.000001424 0.000004875 0.000002480 15 1 -0.000004594 -0.000002717 0.000009245 16 1 0.000003141 0.000001330 0.000007044 17 16 0.000290292 -0.000104080 -0.000302061 18 8 -0.000086485 0.000012352 -0.000069833 19 8 0.000319165 -0.000047495 -0.000201699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319165 RMS 0.000087628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031791821 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 14.25054 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279012 -0.391463 2.029534 2 6 0 -0.258699 0.785665 1.656188 3 6 0 -1.343279 0.872537 0.662902 4 6 0 -1.860635 -0.408215 0.110720 5 6 0 -1.201408 -1.648339 0.556809 6 6 0 -0.199648 -1.644188 1.456862 7 1 0 -1.452815 3.006611 0.682149 8 1 0 1.084400 -0.450989 2.761325 9 1 0 0.089772 1.728717 2.078245 10 6 0 -1.818335 2.071361 0.285597 11 6 0 -2.885116 -0.464237 -0.756583 12 1 0 -1.566744 -2.576440 0.115330 13 1 0 0.284690 -2.562333 1.785891 14 1 0 -3.264773 -1.388761 -1.166734 15 1 0 -3.414089 0.405383 -1.117854 16 1 0 -2.608903 2.201795 -0.438481 17 16 0 1.777985 0.356148 -1.257394 18 8 0 2.799538 0.656528 -0.337228 19 8 0 1.298312 -0.771007 -1.948466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469252 1.473254 0.000000 4 C 2.874059 2.525870 1.487578 0.000000 5 C 2.437273 2.832263 2.527093 1.473596 0.000000 6 C 1.458214 2.438730 2.876137 2.469536 1.346713 7 H 4.044944 2.703195 2.136970 3.486242 4.663419 8 H 1.089822 2.134141 3.471127 3.962420 3.393886 9 H 2.129166 1.090372 2.188578 3.498817 3.922553 10 C 3.675008 2.442130 1.343584 2.486095 3.780255 11 C 4.216569 3.779125 2.485793 1.343471 2.441715 12 H 3.441674 3.922878 3.499316 2.188057 1.090754 13 H 2.184507 3.394287 3.963549 3.471145 2.134131 14 H 4.875361 4.661920 3.486141 2.136577 2.701010 15 H 4.917317 4.218579 2.770845 2.141157 3.452278 16 H 4.599580 3.452031 2.140508 2.770140 4.218433 17 S 3.689138 3.580716 3.700876 3.961761 4.023194 18 O 3.612880 3.652834 4.267300 4.801204 4.703115 19 O 4.124017 4.223866 4.061832 3.788247 3.646192 6 7 8 9 10 6 C 0.000000 7 H 4.878579 0.000000 8 H 2.184977 4.766071 0.000000 9 H 3.441855 2.441653 2.491386 0.000000 10 C 4.218686 1.079606 4.573549 2.640429 0.000000 11 C 3.674692 4.020973 5.304047 4.657817 2.941670 12 H 2.130201 5.612907 4.306669 5.013129 4.657719 13 H 1.088960 5.937196 2.459426 4.305412 5.305160 14 H 4.042708 5.101064 5.935013 5.612622 4.021678 15 H 4.600275 3.721961 6.001484 4.923749 2.700295 16 H 4.918172 1.800022 5.560261 3.720290 1.079953 17 S 3.908908 4.607043 4.157239 3.982524 4.272739 18 O 4.184157 4.964325 3.710705 3.785093 4.869745 19 O 3.821333 5.362764 4.725495 4.891175 4.773215 11 12 13 14 15 11 C 0.000000 12 H 2.638132 0.000000 13 H 4.573167 2.493749 0.000000 14 H 1.080327 2.436714 4.763818 0.000000 15 H 1.080077 3.718157 5.560579 1.801009 0.000000 16 H 2.699113 4.921822 6.001469 3.721909 2.082539 17 S 4.761130 4.655283 4.473147 5.336885 5.194182 18 O 5.809240 5.451726 4.603603 6.453461 6.267504 19 O 4.360707 3.965777 4.264001 4.670596 4.927528 16 17 18 19 16 H 0.000000 17 S 4.829267 0.000000 18 O 5.625774 1.407304 0.000000 19 O 5.136530 1.406466 2.624429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604559 0.6738169 0.6572500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0383616657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Year 3 Comp Lab\Ex3\Reaction site b\Endo\IRC 2.chk" B after Tr= -0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 0.000015 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134601379349E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098202 -0.000002664 0.000090656 2 6 -0.000115193 0.000005346 0.000122578 3 6 -0.000066305 0.000013715 0.000082644 4 6 -0.000033775 0.000016799 0.000040212 5 6 0.000005526 0.000026426 -0.000006703 6 6 -0.000023456 0.000033098 0.000024082 7 1 -0.000008651 -0.000001317 0.000006746 8 1 -0.000014153 -0.000002465 0.000007128 9 1 -0.000018444 -0.000009583 0.000010507 10 6 -0.000059086 0.000017269 0.000070572 11 6 -0.000045987 0.000021108 0.000047596 12 1 0.000008306 0.000013874 -0.000000580 13 1 -0.000000169 0.000007230 -0.000000523 14 1 -0.000001272 0.000005083 0.000002387 15 1 -0.000003889 -0.000003452 0.000009181 16 1 0.000002886 0.000001408 0.000007020 17 16 0.000246233 -0.000116917 -0.000266995 18 8 -0.000081616 0.000010725 -0.000068325 19 8 0.000307247 -0.000035683 -0.000178184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307247 RMS 0.000079817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035678151 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.55373 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55373 2 -0.01986 -14.25054 3 -0.01981 -13.94734 4 -0.01975 -13.64414 5 -0.01970 -13.34094 6 -0.01963 -13.03773 7 -0.01957 -12.73452 8 -0.01949 -12.43131 9 -0.01941 -12.12810 10 -0.01933 -11.82488 11 -0.01924 -11.52167 12 -0.01915 -11.21846 13 -0.01905 -10.91525 14 -0.01894 -10.61205 15 -0.01883 -10.30884 16 -0.01871 -10.00564 17 -0.01858 -9.70243 18 -0.01844 -9.39922 19 -0.01828 -9.09601 20 -0.01812 -8.79280 21 -0.01795 -8.48958 22 -0.01775 -8.18636 23 -0.01754 -7.88314 24 -0.01732 -7.57992 25 -0.01707 -7.27670 26 -0.01680 -6.97348 27 -0.01650 -6.67027 28 -0.01618 -6.36706 29 -0.01582 -6.06386 30 -0.01543 -5.76067 31 -0.01501 -5.45747 32 -0.01455 -5.15428 33 -0.01404 -4.85108 34 -0.01349 -4.54788 35 -0.01288 -4.24467 36 -0.01222 -3.94145 37 -0.01150 -3.63823 38 -0.01071 -3.33501 39 -0.00984 -3.03178 40 -0.00891 -2.72855 41 -0.00791 -2.42533 42 -0.00683 -2.12211 43 -0.00569 -1.81890 44 -0.00450 -1.51571 45 -0.00330 -1.21253 46 -0.00213 -0.90936 47 -0.00109 -0.60622 48 -0.00031 -0.30311 49 0.00000 0.00000 50 -0.00040 0.30318 51 -0.00176 0.60633 52 -0.00422 0.90952 53 -0.00772 1.21272 54 -0.01203 1.51592 55 -0.01678 1.81910 56 -0.02156 2.12222 57 -0.02596 2.42517 58 -0.02969 2.72773 59 -0.03265 3.02984 60 -0.03490 3.33185 61 -0.03654 3.63359 62 -0.03770 3.93478 63 -0.03853 4.23640 64 -0.03913 4.53846 65 -0.03957 4.84033 66 -0.03989 5.14202 67 -0.04011 5.44391 68 -0.04028 5.74622 69 -0.04040 6.04891 70 -0.04048 6.35154 71 -0.04052 6.65052 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279012 -0.391463 2.029534 2 6 0 -0.258699 0.785665 1.656188 3 6 0 -1.343279 0.872537 0.662902 4 6 0 -1.860635 -0.408215 0.110720 5 6 0 -1.201408 -1.648339 0.556809 6 6 0 -0.199648 -1.644188 1.456862 7 1 0 -1.452815 3.006611 0.682149 8 1 0 1.084400 -0.450989 2.761325 9 1 0 0.089772 1.728717 2.078245 10 6 0 -1.818335 2.071361 0.285597 11 6 0 -2.885116 -0.464237 -0.756583 12 1 0 -1.566744 -2.576440 0.115330 13 1 0 0.284690 -2.562333 1.785891 14 1 0 -3.264773 -1.388761 -1.166734 15 1 0 -3.414089 0.405383 -1.117854 16 1 0 -2.608903 2.201795 -0.438481 17 16 0 1.777985 0.356148 -1.257394 18 8 0 2.799538 0.656528 -0.337228 19 8 0 1.298312 -0.771007 -1.948466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469252 1.473254 0.000000 4 C 2.874059 2.525870 1.487578 0.000000 5 C 2.437273 2.832263 2.527093 1.473596 0.000000 6 C 1.458214 2.438730 2.876137 2.469536 1.346713 7 H 4.044944 2.703195 2.136970 3.486242 4.663419 8 H 1.089822 2.134141 3.471127 3.962420 3.393886 9 H 2.129166 1.090372 2.188578 3.498817 3.922553 10 C 3.675008 2.442130 1.343584 2.486095 3.780255 11 C 4.216569 3.779125 2.485793 1.343471 2.441715 12 H 3.441674 3.922878 3.499316 2.188057 1.090754 13 H 2.184507 3.394287 3.963549 3.471145 2.134131 14 H 4.875361 4.661920 3.486141 2.136577 2.701010 15 H 4.917317 4.218579 2.770845 2.141157 3.452278 16 H 4.599580 3.452031 2.140508 2.770140 4.218433 17 S 3.689138 3.580716 3.700876 3.961761 4.023194 18 O 3.612880 3.652834 4.267300 4.801204 4.703115 19 O 4.124017 4.223866 4.061832 3.788247 3.646192 6 7 8 9 10 6 C 0.000000 7 H 4.878579 0.000000 8 H 2.184977 4.766071 0.000000 9 H 3.441855 2.441653 2.491386 0.000000 10 C 4.218686 1.079606 4.573549 2.640429 0.000000 11 C 3.674692 4.020973 5.304047 4.657817 2.941670 12 H 2.130201 5.612907 4.306669 5.013129 4.657719 13 H 1.088960 5.937196 2.459426 4.305412 5.305160 14 H 4.042708 5.101064 5.935013 5.612622 4.021678 15 H 4.600275 3.721961 6.001484 4.923749 2.700295 16 H 4.918172 1.800022 5.560261 3.720290 1.079953 17 S 3.908908 4.607043 4.157239 3.982524 4.272739 18 O 4.184157 4.964325 3.710705 3.785093 4.869745 19 O 3.821333 5.362764 4.725495 4.891175 4.773215 11 12 13 14 15 11 C 0.000000 12 H 2.638132 0.000000 13 H 4.573167 2.493749 0.000000 14 H 1.080327 2.436714 4.763818 0.000000 15 H 1.080077 3.718157 5.560579 1.801009 0.000000 16 H 2.699113 4.921822 6.001469 3.721909 2.082539 17 S 4.761130 4.655283 4.473147 5.336885 5.194182 18 O 5.809240 5.451726 4.603603 6.453461 6.267504 19 O 4.360707 3.965777 4.264001 4.670596 4.927528 16 17 18 19 16 H 0.000000 17 S 4.829267 0.000000 18 O 5.625774 1.407304 0.000000 19 O 5.136530 1.406466 2.624429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604559 0.6738169 0.6572500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59248 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35309 -0.32001 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122170 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195169 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939051 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.954154 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150289 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157366 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842379 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849237 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844235 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.374987 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.349395 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846344 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848653 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841785 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843013 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840902 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855458 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576790 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.568623 Mulliken charges: 1 1 C -0.122170 2 C -0.195169 3 C 0.060949 4 C 0.045846 5 C -0.150289 6 C -0.157366 7 H 0.157621 8 H 0.150763 9 H 0.155765 10 C -0.374987 11 C -0.349395 12 H 0.153656 13 H 0.151347 14 H 0.158215 15 H 0.156987 16 H 0.159098 17 S 1.144542 18 O -0.576790 19 O -0.568623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028593 2 C -0.039404 3 C 0.060949 4 C 0.045846 5 C 0.003367 6 C -0.006019 10 C -0.058268 11 C -0.034193 17 S 1.144542 18 O -0.576790 19 O -0.568623 APT charges: 1 1 C -0.122170 2 C -0.195169 3 C 0.060949 4 C 0.045846 5 C -0.150289 6 C -0.157366 7 H 0.157621 8 H 0.150763 9 H 0.155765 10 C -0.374987 11 C -0.349395 12 H 0.153656 13 H 0.151347 14 H 0.158215 15 H 0.156987 16 H 0.159098 17 S 1.144542 18 O -0.576790 19 O -0.568623 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028593 2 C -0.039404 3 C 0.060949 4 C 0.045846 5 C 0.003367 6 C -0.006019 10 C -0.058268 11 C -0.034193 17 S 1.144542 18 O -0.576790 19 O -0.568623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0532 Y= 0.8428 Z= -0.3458 Tot= 1.3925 N-N= 3.270383616657D+02 E-N=-5.827087198518D+02 KE=-3.416344024070D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.880 4.312 93.098 49.893 11.141 61.114 This type of calculation cannot be archived. LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 4 minutes 32.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 23:19:02 2018.