Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11956. 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 17-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=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=300,44=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=300,44=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 S 1.81078 -0.00015 -0.37052 O 3.1258 0.00013 0.18027 O 1.42151 -0.00139 -1.74021 C -2.85248 -0.72471 -0.44623 C -1.80109 -1.41371 0.05942 C -0.65585 -0.72938 0.6458 C -1.80213 1.41346 0.0582 C -2.85307 0.72326 -0.44673 H -3.71895 -1.23305 -0.86803 H -1.7829 -2.50345 0.05994 H -1.78485 2.50322 0.05801 H -3.72008 1.2306 -0.86863 C -0.65623 0.73047 0.64486 C 0.48491 1.41429 0.98983 H 1.17758 1.09396 1.76232 C 0.48551 -1.41208 0.99198 H 0.60228 -2.46457 0.76025 H 1.17757 -1.09033 1.76446 H 0.60104 2.46652 0.75663 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 = 300 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 16 0 1.810776 -0.000151 -0.370519 2 8 0 3.125797 0.000125 0.180266 3 8 0 1.421512 -0.001391 -1.740210 4 6 0 -2.852480 -0.724714 -0.446225 5 6 0 -1.801086 -1.413706 0.059415 6 6 0 -0.655849 -0.729381 0.645801 7 6 0 -1.802129 1.413463 0.058204 8 6 0 -2.853073 0.723264 -0.446725 9 1 0 -3.718945 -1.233052 -0.868025 10 1 0 -1.782903 -2.503445 0.059937 11 1 0 -1.784847 2.503216 0.058010 12 1 0 -3.720075 1.230601 -0.868625 13 6 0 -0.656228 0.730473 0.644863 14 6 0 0.484907 1.414292 0.989834 15 1 0 1.177575 1.093963 1.762323 16 6 0 0.485507 -1.412084 0.991984 17 1 0 0.602281 -2.464566 0.760251 18 1 0 1.177568 -1.090329 1.764458 19 1 0 0.601042 2.466516 0.756632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425708 0.000000 3 O 1.423932 2.567648 0.000000 4 C 4.719818 6.054558 4.523782 0.000000 5 C 3.902375 5.127153 3.952015 1.354921 0.000000 6 C 2.765668 3.879401 3.246297 2.453106 1.457298 7 C 3.903228 5.128048 3.953222 2.435054 2.827169 8 C 4.720236 6.054993 4.524412 1.447978 2.435055 9 H 5.687299 7.033501 5.357424 1.089534 2.137981 10 H 4.400716 5.511595 4.446243 2.136370 1.089891 11 H 4.402157 5.513151 4.448302 3.437095 3.916956 12 H 5.687985 7.034217 5.358487 2.180459 3.396489 13 C 2.766030 3.879816 3.246722 2.851590 2.500191 14 C 2.368362 3.103155 3.214736 4.216131 3.753534 15 H 2.479323 2.737692 3.677913 4.942329 4.249791 16 C 2.367764 3.102314 3.214194 3.699065 2.469452 17 H 2.968576 3.574803 3.604258 4.051918 2.715078 18 H 2.479429 2.737581 3.678042 4.611082 3.447336 19 H 2.969574 3.576265 3.605268 4.853620 4.616541 6 7 8 9 10 6 C 0.000000 7 C 2.500202 0.000000 8 C 2.851593 1.354921 0.000000 9 H 3.453681 3.396487 2.180459 0.000000 10 H 2.181924 3.916956 3.437095 2.494648 0.000000 11 H 3.474164 1.089890 2.136374 4.307897 5.006662 12 H 3.940114 2.137982 1.089533 2.463653 4.307895 13 C 1.459854 1.457303 2.453109 3.940114 3.474156 14 C 2.452553 2.469508 3.699099 5.304002 4.621291 15 H 2.816496 3.447425 4.611229 6.025748 4.960231 16 C 1.374271 3.753524 4.216125 4.600989 2.684300 17 H 2.146359 4.616618 4.853712 4.779216 2.486173 18 H 2.177865 4.249573 4.942117 5.561131 3.696847 19 H 3.435959 2.715134 4.051902 5.915116 5.555996 11 12 13 14 15 11 H 0.000000 12 H 2.494656 0.000000 13 C 2.181925 3.453684 0.000000 14 C 2.684369 4.601031 1.374337 0.000000 15 H 3.696839 5.561253 2.177998 1.085882 0.000000 16 C 4.621297 5.304015 2.452469 2.826377 2.711577 17 H 5.556112 5.915256 3.435904 3.887419 3.741422 18 H 4.959983 6.025508 2.816313 2.711632 2.184293 19 H 2.486340 4.779226 2.146408 1.083995 1.796582 16 17 18 19 16 C 0.000000 17 H 1.083999 0.000000 18 H 1.085906 1.796640 0.000000 19 H 3.887451 4.931083 3.741556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052535 0.7011363 0.6546563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7125974951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400175883698E-02 A.U. after 22 cycles NFock= 21 Conv=0.41D-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=1.45D-02 Max=1.65D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=7.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=7.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10951 -1.09180 -1.03167 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10206 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.659674 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.672843 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.643887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125508 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172166 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.948792 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.172172 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125512 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844513 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844515 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849775 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.948783 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412596 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824316 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.412650 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834111 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824291 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834124 Mulliken charges: 1 1 S 1.340326 2 O -0.672843 3 O -0.643887 4 C -0.125508 5 C -0.172166 6 C 0.051208 7 C -0.172172 8 C -0.125512 9 H 0.150227 10 H 0.155487 11 H 0.155485 12 H 0.150225 13 C 0.051217 14 C -0.412596 15 H 0.175684 16 C -0.412650 17 H 0.165889 18 H 0.175709 19 H 0.165876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.340326 2 O -0.672843 3 O -0.643887 4 C 0.024719 5 C -0.016680 6 C 0.051208 7 C -0.016687 8 C 0.024713 13 C 0.051217 14 C -0.071037 16 C -0.071052 APT charges: 1 1 S 1.340326 2 O -0.672843 3 O -0.643887 4 C -0.125508 5 C -0.172166 6 C 0.051208 7 C -0.172172 8 C -0.125512 9 H 0.150227 10 H 0.155487 11 H 0.155485 12 H 0.150225 13 C 0.051217 14 C -0.412596 15 H 0.175684 16 C -0.412650 17 H 0.165889 18 H 0.175709 19 H 0.165876 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.340326 2 O -0.672843 3 O -0.643887 4 C 0.024719 5 C -0.016680 6 C 0.051208 7 C -0.016687 8 C 0.024713 13 C 0.051217 14 C -0.071037 16 C -0.071052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2214 Y= 0.0024 Z= 1.9529 Tot= 3.7671 N-N= 3.377125974951D+02 E-N=-6.035243013875D+02 KE=-3.434124899435D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.071 0.018 83.333 27.287 0.003 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003798 0.000005719 -0.000003862 2 8 -0.000000344 0.000003648 -0.000005034 3 8 0.000008906 -0.000000312 0.000001320 4 6 0.000008581 -0.000009811 0.000002772 5 6 -0.000013449 0.000003728 -0.000003740 6 6 -0.000007515 0.000015276 -0.000013337 7 6 -0.000007772 -0.000005076 -0.000005498 8 6 0.000008367 0.000010866 0.000007811 9 1 -0.000000458 -0.000000178 0.000001389 10 1 -0.000001084 -0.000000220 0.000002321 11 1 0.000001366 -0.000000163 -0.000002220 12 1 0.000001237 0.000000257 -0.000002400 13 6 0.000062451 0.000038278 0.000022832 14 6 -0.000063635 -0.000039373 -0.000009879 15 1 -0.000002439 0.000001557 -0.000001516 16 6 0.000006804 -0.000012263 0.000012926 17 1 0.000000763 -0.000002756 0.000002795 18 1 0.000004538 -0.000006495 -0.000004142 19 1 -0.000002519 -0.000002684 -0.000002538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063635 RMS 0.000015389 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 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.775479 -0.000139 -0.359312 2 8 0 3.084257 0.000140 0.202079 3 8 0 1.376914 -0.001378 -1.724167 4 6 0 -2.895627 -0.725883 -0.426411 5 6 0 -1.845840 -1.414368 0.078163 6 6 0 -0.697253 -0.732159 0.667812 7 6 0 -1.846888 1.414158 0.076956 8 6 0 -2.896223 0.724467 -0.426910 9 1 0 -3.762938 -1.232630 -0.848469 10 1 0 -1.827377 -2.504239 0.078831 11 1 0 -1.829332 2.504044 0.076915 12 1 0 -3.764071 1.230210 -0.849066 13 6 0 -0.697636 0.733293 0.666870 14 6 0 0.429047 1.423006 1.022559 15 1 0 1.142279 1.091011 1.771439 16 6 0 0.429645 -1.420749 1.024734 17 1 0 0.544536 -2.474865 0.800274 18 1 0 1.142266 -1.087346 1.773602 19 1 0 0.543280 2.476883 0.796655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424100 0.000000 3 O 1.421859 2.573994 0.000000 4 C 4.727624 6.056494 4.523680 0.000000 5 C 3.912208 5.130501 3.953615 1.353018 0.000000 6 C 2.775832 3.879818 3.249273 2.455648 1.460256 7 C 3.913069 5.131403 3.954831 2.435777 2.828527 8 C 4.728046 6.056931 4.524314 1.450350 2.435779 9 H 5.694942 7.036153 5.357323 1.089566 2.137040 10 H 4.409428 5.514640 4.447763 2.135176 1.090028 11 H 4.410883 5.516209 4.449837 3.438423 3.918447 12 H 5.695632 7.036872 5.358389 2.181544 3.396050 13 C 2.776197 3.880239 3.249701 2.855805 2.505473 14 C 2.397455 3.122159 3.236021 4.215530 3.757351 15 H 2.476218 2.724733 3.669827 4.943312 4.251231 16 C 2.396870 3.121322 3.235489 3.694061 2.464522 17 H 2.997354 3.596341 3.630949 4.049495 2.712931 18 H 2.476348 2.724636 3.669983 4.612514 3.451121 19 H 2.998368 3.597825 3.631979 4.855891 4.622333 6 7 8 9 10 6 C 0.000000 7 C 2.505484 0.000000 8 C 2.855808 1.353018 0.000000 9 H 3.456588 3.396048 2.181544 0.000000 10 H 2.182738 3.918447 3.438422 2.494649 0.000000 11 H 3.479047 1.090027 2.135179 4.307887 5.008284 12 H 3.944259 2.137041 1.089565 2.462840 4.307887 13 C 1.465452 1.460260 2.455650 3.944259 3.479040 14 C 2.457465 2.464573 3.694094 5.303384 4.626589 15 H 2.815284 3.451205 4.612656 6.026971 4.960807 16 C 1.368009 3.757338 4.215521 4.595871 2.676346 17 H 2.143971 4.622402 4.855978 4.776592 2.479378 18 H 2.175491 4.251021 4.943107 5.563936 3.701163 19 H 3.442887 2.712979 4.049476 5.916961 5.562991 11 12 13 14 15 11 H 0.000000 12 H 2.494656 0.000000 13 C 2.182738 3.456590 0.000000 14 C 2.676408 4.595909 1.368076 0.000000 15 H 3.701155 5.564054 2.175620 1.086160 0.000000 16 C 4.626590 5.303391 2.457381 2.843756 2.715576 17 H 5.563096 5.917094 3.442828 3.905912 3.743786 18 H 4.960567 6.026740 2.815105 2.715625 2.178359 19 H 2.479527 4.776595 2.144020 1.083853 1.797121 16 17 18 19 16 C 0.000000 17 H 1.083856 0.000000 18 H 1.086181 1.797180 0.000000 19 H 3.905953 4.951750 3.743920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9898897 0.6992640 0.6531927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4186558105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.082439 0.000033 0.038162 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376784237397E-02 A.U. after 16 cycles NFock= 15 Conv=0.69D-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=1.45D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-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 16 0.003898123 0.000003059 -0.004246220 2 8 0.000431046 0.000003110 0.000396060 3 8 -0.000238461 -0.000001483 -0.000979551 4 6 -0.000053296 0.000019699 -0.000114415 5 6 0.000001701 -0.000131357 -0.000080893 6 6 -0.000174028 -0.000113396 0.000128508 7 6 0.000006316 0.000130216 -0.000081762 8 6 -0.000053869 -0.000018874 -0.000109117 9 1 -0.000000995 0.000009212 -0.000012345 10 1 -0.000015184 -0.000010790 -0.000022771 11 1 -0.000012904 0.000010404 -0.000027169 12 1 0.000000658 -0.000009169 -0.000016105 13 6 -0.000104708 0.000167818 0.000164767 14 6 -0.001531182 0.001499867 0.002343742 15 1 -0.000089280 0.000109830 -0.000234463 16 6 -0.001461462 -0.001548204 0.002371169 17 1 -0.000258462 -0.000149039 0.000381172 18 1 -0.000082110 -0.000114869 -0.000236433 19 1 -0.000261903 0.000143966 0.000375827 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246220 RMS 0.000988090 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 = 0.000004616 at pt 24 Maximum DWI gradient std dev = 0.055978895 at pt 20 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.24427 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.783958 -0.000131 -0.368568 2 8 0 3.086275 0.000162 0.203763 3 8 0 1.375974 -0.001385 -1.728647 4 6 0 -2.895448 -0.726662 -0.426840 5 6 0 -1.846851 -1.414903 0.077162 6 6 0 -0.695922 -0.734303 0.669368 7 6 0 -1.847868 1.414700 0.075911 8 6 0 -2.896023 0.725257 -0.427365 9 1 0 -3.763200 -1.232273 -0.849383 10 1 0 -1.828278 -2.504871 0.077515 11 1 0 -1.830138 2.504680 0.075418 12 1 0 -3.764257 1.229870 -0.850114 13 6 0 -0.696302 0.735453 0.668450 14 6 0 0.417516 1.431273 1.035589 15 1 0 1.147606 1.090397 1.763273 16 6 0 0.418148 -1.429080 1.037775 17 1 0 0.527986 -2.485706 0.823450 18 1 0 1.147725 -1.086855 1.765363 19 1 0 0.526758 2.487653 0.819763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422531 0.000000 3 O 1.419953 2.580570 0.000000 4 C 4.735829 6.058626 4.523911 0.000000 5 C 3.922120 5.133632 3.955449 1.351758 0.000000 6 C 2.786776 3.880882 3.252751 2.457569 1.462382 7 C 3.922941 5.134495 3.956625 2.436311 2.829603 8 C 4.736229 6.059042 4.524522 1.451919 2.436308 9 H 5.702659 7.038703 5.357173 1.089578 2.136407 10 H 4.418254 5.517606 4.449370 2.134303 1.090126 11 H 4.419603 5.519077 4.451311 3.439291 3.919620 12 H 5.703286 7.039363 5.358151 2.182203 3.395749 13 C 2.787145 3.881299 3.253203 2.858965 2.509466 14 C 2.426466 3.140428 3.257629 4.215580 3.761205 15 H 2.477688 2.716454 3.665738 4.944146 4.252796 16 C 2.425929 3.139620 3.257120 3.690312 2.460325 17 H 3.029267 3.620552 3.661165 4.046894 2.709873 18 H 2.477786 2.716280 3.665848 4.613322 3.453277 19 H 3.030140 3.621905 3.662085 4.857709 4.627680 6 7 8 9 10 6 C 0.000000 7 C 2.509459 0.000000 8 C 2.858949 1.351757 0.000000 9 H 3.458725 3.395752 2.182205 0.000000 10 H 2.183445 3.919620 3.439289 2.494508 0.000000 11 H 3.482849 1.090125 2.134303 4.307761 5.009552 12 H 3.947339 2.136406 1.089578 2.462143 4.307760 13 C 1.469757 1.462390 2.457578 3.947357 3.482854 14 C 2.462435 2.460330 3.690290 5.303395 4.631925 15 H 2.815094 3.453292 4.613367 6.028000 4.962219 16 C 1.363668 3.761263 4.215630 4.591708 2.669430 17 H 2.142218 4.627813 4.857845 4.773232 2.471592 18 H 2.173599 4.252717 4.944058 5.565540 3.703538 19 H 3.449430 2.709870 4.046826 5.918416 5.569778 11 12 13 14 15 11 H 0.000000 12 H 2.494508 0.000000 13 C 2.183446 3.458733 0.000000 14 C 2.669472 4.591696 1.363653 0.000000 15 H 3.703513 5.565576 2.173619 1.085703 0.000000 16 C 4.631997 5.303457 2.462439 2.860354 2.721437 17 H 5.569942 5.918586 3.449459 3.924275 3.749094 18 H 4.962127 6.027894 2.815042 2.721533 2.177253 19 H 2.471700 4.773188 2.142190 1.083721 1.796660 16 17 18 19 16 C 0.000000 17 H 1.083724 0.000000 18 H 1.085718 1.796681 0.000000 19 H 3.924299 4.973360 3.749249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9744948 0.6972392 0.6517146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1110125363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000257 -0.000002 0.000267 Rot= 1.000000 0.000001 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318034553152E-02 A.U. after 16 cycles NFock= 15 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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.01D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.006246103 0.000000030 -0.006828446 2 8 0.000712800 0.000002657 0.000607813 3 8 -0.000335006 -0.000001971 -0.001654014 4 6 -0.000025384 -0.000083069 -0.000161461 5 6 -0.000142283 -0.000160477 -0.000193041 6 6 0.000054075 -0.000359439 0.000337779 7 6 -0.000139849 0.000160261 -0.000197577 8 6 -0.000023484 0.000084015 -0.000165996 9 1 -0.000002596 0.000010777 -0.000024349 10 1 -0.000021101 -0.000013947 -0.000035516 11 1 -0.000020629 0.000013868 -0.000036137 12 1 -0.000002252 -0.000010687 -0.000025038 13 6 0.000051676 0.000356127 0.000335536 14 6 -0.002754575 0.002287553 0.003676149 15 1 -0.000011259 0.000081790 -0.000244848 16 6 -0.002757609 -0.002285555 0.003679008 17 1 -0.000408509 -0.000216810 0.000587708 18 1 -0.000011871 -0.000082838 -0.000245464 19 1 -0.000408247 0.000217715 0.000587893 ------------------------------------------------------------------- Cartesian Forces: Max 0.006828446 RMS 0.001589703 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 = 0.000003102 at pt 14 Maximum DWI gradient std dev = 0.030180837 at pt 12 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.48852 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.792531 -0.000131 -0.377977 2 8 0 3.088295 0.000168 0.205397 3 8 0 1.375136 -0.001390 -1.733336 4 6 0 -2.895349 -0.727287 -0.427368 5 6 0 -1.847774 -1.415352 0.076283 6 6 0 -0.694955 -0.736123 0.670870 7 6 0 -1.848784 1.415145 0.075019 8 6 0 -2.895919 0.725885 -0.427906 9 1 0 -3.763343 -1.231956 -0.850552 10 1 0 -1.829086 -2.505397 0.076069 11 1 0 -1.830930 2.505203 0.073950 12 1 0 -3.764387 1.229556 -0.851308 13 6 0 -0.695336 0.737269 0.669947 14 6 0 0.406365 1.439187 1.048794 15 1 0 1.151656 1.090682 1.756603 16 6 0 0.406991 -1.436988 1.050992 17 1 0 0.510553 -2.496333 0.848003 18 1 0 1.151777 -1.087158 1.758697 19 1 0 0.509327 2.498304 0.844324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421031 0.000000 3 O 1.418174 2.587200 0.000000 4 C 4.744198 6.060823 4.524325 0.000000 5 C 3.932050 5.136647 3.957417 1.350744 0.000000 6 C 2.798097 3.882237 3.256579 2.459255 1.464199 7 C 3.932860 5.137500 3.958583 2.436741 2.830497 8 C 4.744592 6.061234 4.524929 1.453172 2.436741 9 H 5.710381 7.041172 5.357011 1.089583 2.135898 10 H 4.427033 5.520437 4.450959 2.133550 1.090205 11 H 4.428364 5.521889 4.452881 3.439957 3.920592 12 H 5.710999 7.041823 5.357975 2.182702 3.395492 13 C 2.798462 3.882653 3.257030 2.861657 2.512832 14 C 2.455355 3.158298 3.279333 4.215919 3.765011 15 H 2.481335 2.710356 3.663637 4.944996 4.254440 16 C 2.454838 3.157505 3.278830 3.687095 2.456520 17 H 3.062273 3.645574 3.692635 4.044287 2.706618 18 H 2.481445 2.710188 3.663751 4.613850 3.454785 19 H 3.063138 3.646915 3.693566 4.859368 4.632766 6 7 8 9 10 6 C 0.000000 7 C 2.512830 0.000000 8 C 2.861646 1.350743 0.000000 9 H 3.460576 3.395492 2.182704 0.000000 10 H 2.184118 3.920592 3.439957 2.494319 0.000000 11 H 3.486108 1.090205 2.133550 4.307585 5.010601 12 H 3.949979 2.135898 1.089583 2.461512 4.307585 13 C 1.473392 1.464205 2.459263 3.949992 3.486110 14 C 2.467327 2.456524 3.687075 5.303677 4.637151 15 H 2.815316 3.454800 4.613894 6.029024 4.963950 16 C 1.360143 3.765064 4.215966 4.587984 2.663083 17 H 2.140786 4.632887 4.859494 4.769689 2.463712 18 H 2.171868 4.254370 4.944917 5.566647 3.705157 19 H 3.455705 2.706613 4.044223 5.919727 5.576327 11 12 13 14 15 11 H 0.000000 12 H 2.494321 0.000000 13 C 2.184119 3.460583 0.000000 14 C 2.663118 4.587974 1.360132 0.000000 15 H 3.705133 5.566683 2.171889 1.085315 0.000000 16 C 4.637216 5.303734 2.467329 2.876175 2.727916 17 H 5.576474 5.919883 3.455728 3.942016 3.755428 18 H 4.963867 6.028927 2.815269 2.728006 2.177841 19 H 2.463803 4.769646 2.140763 1.083577 1.796174 16 17 18 19 16 C 0.000000 17 H 1.083578 0.000000 18 H 1.085327 1.796192 0.000000 19 H 3.942044 4.994639 3.755577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592676 0.6951304 0.6502427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7989513571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000300 0.000000 0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.237944259112E-02 A.U. after 15 cycles NFock= 14 Conv=0.88D-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007666952 -0.000001122 -0.008438894 2 8 0.000876362 0.000002197 0.000697544 3 8 -0.000334290 -0.000002519 -0.002129159 4 6 -0.000028715 -0.000103596 -0.000214235 5 6 -0.000209536 -0.000147506 -0.000219255 6 6 0.000081568 -0.000412047 0.000429691 7 6 -0.000207290 0.000146988 -0.000222917 8 6 -0.000026958 0.000104100 -0.000217972 9 1 -0.000000980 0.000010542 -0.000036062 10 1 -0.000023166 -0.000012986 -0.000042777 11 1 -0.000022756 0.000012914 -0.000043387 12 1 -0.000000616 -0.000010479 -0.000036739 13 6 0.000081301 0.000411461 0.000428920 14 6 -0.003402572 0.002603603 0.004498717 15 1 -0.000007731 0.000089715 -0.000218011 16 6 -0.003404180 -0.002601527 0.004503135 17 1 -0.000514945 -0.000252852 0.000739482 18 1 -0.000007566 -0.000090236 -0.000217760 19 1 -0.000514884 0.000253350 0.000739679 ------------------------------------------------------------------- Cartesian Forces: Max 0.008438894 RMS 0.001946941 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 = 0.000002223 at pt 67 Maximum DWI gradient std dev = 0.016373445 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.73279 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.801169 -0.000133 -0.387532 2 8 0 3.090315 0.000172 0.206914 3 8 0 1.374490 -0.001396 -1.738273 4 6 0 -2.895329 -0.727775 -0.427992 5 6 0 -1.848641 -1.415688 0.075540 6 6 0 -0.694322 -0.737626 0.672327 7 6 0 -1.849645 1.415480 0.074267 8 6 0 -2.895895 0.726374 -0.428541 9 1 0 -3.763381 -1.231686 -0.851952 10 1 0 -1.829832 -2.505795 0.074606 11 1 0 -1.831663 2.505599 0.072468 12 1 0 -3.764413 1.229287 -0.852730 13 6 0 -0.694705 0.738771 0.671401 14 6 0 0.395525 1.446590 1.062204 15 1 0 1.154301 1.091693 1.751661 16 6 0 0.396146 -1.444384 1.064415 17 1 0 0.492348 -2.506589 0.873849 18 1 0 1.154425 -1.088181 1.753762 19 1 0 0.491123 2.508585 0.870173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419599 0.000000 3 O 1.416530 2.593802 0.000000 4 C 4.752704 6.063080 4.525021 0.000000 5 C 3.941998 5.139573 3.959635 1.349934 0.000000 6 C 2.809746 3.883867 3.260829 2.460738 1.465734 7 C 3.942799 5.140418 3.960793 2.437060 2.831169 8 C 4.753094 6.063487 4.525619 1.454149 2.437061 9 H 5.718097 7.043566 5.356949 1.089580 2.135492 10 H 4.435773 5.523153 4.452665 2.132895 1.090269 11 H 4.437089 5.524591 4.454573 3.440430 3.921325 12 H 5.718706 7.044208 5.357900 2.183072 3.395256 13 C 2.810108 3.884282 3.261280 2.863943 2.515614 14 C 2.484065 3.175774 3.301168 4.216428 3.768610 15 H 2.487302 2.706623 3.663737 4.945792 4.256055 16 C 2.483567 3.174996 3.300671 3.684374 2.453114 17 H 3.096194 3.671251 3.725231 4.041698 2.703256 18 H 2.487423 2.706460 3.663856 4.614157 3.455734 19 H 3.097048 3.672580 3.726168 4.860793 4.637441 6 7 8 9 10 6 C 0.000000 7 C 2.515614 0.000000 8 C 2.863935 1.349934 0.000000 9 H 3.462174 3.395255 2.183073 0.000000 10 H 2.184737 3.921325 3.440430 2.494089 0.000000 11 H 3.488822 1.090269 2.132895 4.307365 5.011395 12 H 3.952215 2.135492 1.089580 2.460974 4.307366 13 C 1.476397 1.465740 2.460744 3.952225 3.488823 14 C 2.471956 2.453116 3.684355 5.304117 4.642080 15 H 2.815808 3.455746 4.614198 6.029966 4.965831 16 C 1.357336 3.768660 4.216472 4.584689 2.657309 17 H 2.139632 4.637552 4.860911 4.766025 2.455872 18 H 2.170312 4.255991 4.945719 5.567329 3.706073 19 H 3.461546 2.703246 4.041636 5.920823 5.582451 11 12 13 14 15 11 H 0.000000 12 H 2.494091 0.000000 13 C 2.184737 3.462181 0.000000 14 C 2.657337 4.584679 1.357326 0.000000 15 H 3.706049 5.567363 2.170331 1.084916 0.000000 16 C 4.642139 5.304170 2.471959 2.890975 2.734738 17 H 5.582586 5.920968 3.461566 3.958848 3.762495 18 H 4.965755 6.029878 2.815766 2.734821 2.179876 19 H 2.455947 4.765982 2.139612 1.083443 1.795664 16 17 18 19 16 C 0.000000 17 H 1.083443 0.000000 18 H 1.084927 1.795682 0.000000 19 H 3.958878 5.015175 3.762635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442540 0.6929349 0.6487874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4841721939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000343 0.000000 0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146118745914E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.008397416 -0.000001908 -0.009318581 2 8 0.000956409 0.000001762 0.000692047 3 8 -0.000255327 -0.000002920 -0.002441954 4 6 -0.000040968 -0.000096333 -0.000261965 5 6 -0.000242331 -0.000114121 -0.000209880 6 6 0.000049051 -0.000396939 0.000487539 7 6 -0.000240513 0.000113609 -0.000212926 8 6 -0.000039397 0.000096552 -0.000265304 9 1 0.000001558 0.000009276 -0.000046275 10 1 -0.000022806 -0.000010087 -0.000045952 11 1 -0.000022478 0.000010016 -0.000046476 12 1 0.000001889 -0.000009247 -0.000046894 13 6 0.000048731 0.000396701 0.000486872 14 6 -0.003696391 0.002623540 0.004946698 15 1 -0.000021058 0.000096639 -0.000166567 16 6 -0.003698103 -0.002620196 0.004951324 17 1 -0.000577396 -0.000254864 0.000832211 18 1 -0.000020957 -0.000097005 -0.000166253 19 1 -0.000577327 0.000255526 0.000832337 ------------------------------------------------------------------- Cartesian Forces: Max 0.009318581 RMS 0.002128759 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 = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011090899 at pt 24 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 0.97709 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.809848 -0.000135 -0.397219 2 8 0 3.092330 0.000175 0.208270 3 8 0 1.374098 -0.001402 -1.743461 4 6 0 -2.895372 -0.728156 -0.428720 5 6 0 -1.849474 -1.415917 0.074913 6 6 0 -0.693993 -0.738861 0.673802 7 6 0 -1.850473 1.415707 0.073632 8 6 0 -2.895934 0.726754 -0.429277 9 1 0 -3.763321 -1.231465 -0.853583 10 1 0 -1.830519 -2.506073 0.073153 11 1 0 -1.832340 2.505875 0.070999 12 1 0 -3.764343 1.229066 -0.854380 13 6 0 -0.694377 0.740007 0.672875 14 6 0 0.384934 1.453409 1.075823 15 1 0 1.155684 1.093144 1.748390 16 6 0 0.385551 -1.451194 1.078046 17 1 0 0.473636 -2.516259 0.900701 18 1 0 1.155809 -1.089639 1.750500 19 1 0 0.472412 2.518281 0.897026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418231 0.000000 3 O 1.415008 2.600305 0.000000 4 C 4.761313 6.065377 4.526046 0.000000 5 C 3.951959 5.142425 3.962165 1.349283 0.000000 6 C 2.821705 3.885761 3.265579 2.462060 1.467041 7 C 3.952754 5.143264 3.963318 2.437277 2.831625 8 C 4.761699 6.065781 4.526639 1.454910 2.437279 9 H 5.725788 7.045880 5.357052 1.089571 2.135167 10 H 4.444461 5.525756 4.454551 2.132317 1.090322 11 H 4.445767 5.527183 4.456450 3.440742 3.921831 12 H 5.726389 7.046514 5.357993 2.183350 3.395032 13 C 2.822065 3.886176 3.266030 2.865901 2.517899 14 C 2.512572 3.192887 3.323144 4.217023 3.771927 15 H 2.495361 2.705023 3.665892 4.946514 4.257568 16 C 2.512090 3.192121 3.322653 3.682062 2.450073 17 H 3.130645 3.697224 3.758581 4.039169 2.699911 18 H 2.495492 2.704863 3.666016 4.614297 3.456266 19 H 3.131489 3.698542 3.759523 4.861988 4.641653 6 7 8 9 10 6 C 0.000000 7 C 2.517899 0.000000 8 C 2.865896 1.349282 0.000000 9 H 3.463573 3.395031 2.183350 0.000000 10 H 2.185293 3.921831 3.440744 2.493830 0.000000 11 H 3.491062 1.090321 2.132317 4.307116 5.011948 12 H 3.954128 2.135167 1.089570 2.460532 4.307117 13 C 1.478868 1.467045 2.462066 3.954136 3.491062 14 C 2.476238 2.450072 3.682044 5.304637 4.646619 15 H 2.816432 3.456276 4.614335 6.030811 4.967714 16 C 1.355081 3.771972 4.217063 4.581769 2.652083 17 H 2.138687 4.641755 4.862096 4.762353 2.448279 18 H 2.168892 4.257509 4.946447 5.567693 3.706471 19 H 3.466887 2.699897 4.039109 5.921711 5.588058 11 12 13 14 15 11 H 0.000000 12 H 2.493832 0.000000 13 C 2.185293 3.463578 0.000000 14 C 2.652105 4.581759 1.355073 0.000000 15 H 3.706446 5.567724 2.168909 1.084525 0.000000 16 C 4.646673 5.304684 2.476240 2.904603 2.741554 17 H 5.588180 5.921844 3.466904 3.974519 3.769821 18 H 4.967643 6.030729 2.816393 2.741629 2.182784 19 H 2.448338 4.762309 2.138668 1.083316 1.795188 16 17 18 19 16 C 0.000000 17 H 1.083316 0.000000 18 H 1.084534 1.795205 0.000000 19 H 3.974550 5.034542 3.769952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9294885 0.6906553 0.6473551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1684109305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000376 0.000000 0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.492097889378E-03 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.008637083 -0.000002408 -0.009675205 2 8 0.000979635 0.000001357 0.000618047 3 8 -0.000119364 -0.000003193 -0.002632206 4 6 -0.000054146 -0.000078786 -0.000304178 5 6 -0.000255861 -0.000074830 -0.000184406 6 6 -0.000016677 -0.000349765 0.000533285 7 6 -0.000254424 0.000074378 -0.000186946 8 6 -0.000052770 0.000078771 -0.000307167 9 1 0.000004349 0.000007570 -0.000054731 10 1 -0.000021270 -0.000006592 -0.000046034 11 1 -0.000021012 0.000006523 -0.000046489 12 1 0.000004639 -0.000007571 -0.000055297 13 6 -0.000017002 0.000349888 0.000532773 14 6 -0.003761297 0.002453833 0.005133686 15 1 -0.000042473 0.000097599 -0.000107436 16 6 -0.003762998 -0.002449699 0.005138069 17 1 -0.000602055 -0.000234253 0.000875632 18 1 -0.000042395 -0.000097814 -0.000107114 19 1 -0.000601960 0.000234991 0.000875718 ------------------------------------------------------------------- Cartesian Forces: Max 0.009675205 RMS 0.002189417 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 = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008584843 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 1.22138 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.818542 -0.000138 -0.407024 2 8 0 3.094343 0.000178 0.209422 3 8 0 1.374024 -0.001409 -1.748912 4 6 0 -2.895465 -0.728452 -0.429559 5 6 0 -1.850290 -1.416049 0.074386 6 6 0 -0.693962 -0.739872 0.675360 7 6 0 -1.851286 1.415838 0.073099 8 6 0 -2.896024 0.727051 -0.430124 9 1 0 -3.763163 -1.231291 -0.855453 10 1 0 -1.831154 -2.506242 0.071729 11 1 0 -1.832968 2.506042 0.069561 12 1 0 -3.764177 1.228892 -0.856267 13 6 0 -0.694347 0.741019 0.674432 14 6 0 0.374548 1.459581 1.089660 15 1 0 1.155909 1.094764 1.746740 16 6 0 0.375160 -1.457355 1.091893 17 1 0 0.454694 -2.525164 0.928285 18 1 0 1.156034 -1.091263 1.748858 19 1 0 0.453472 2.527214 0.924609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416924 0.000000 3 O 1.413598 2.606640 0.000000 4 C 4.769991 6.067701 4.527452 0.000000 5 C 3.961931 5.145224 3.965076 1.348755 0.000000 6 C 2.833980 3.887933 3.270931 2.463248 1.468155 7 C 3.962720 5.146059 3.966225 2.437407 2.831887 8 C 4.770374 6.068101 4.528042 1.455503 2.437409 9 H 5.733434 7.048110 5.357385 1.089556 2.134905 10 H 4.453094 5.528257 4.456690 2.131803 1.090365 11 H 4.454392 5.529676 4.458583 3.440926 3.922132 12 H 5.734028 7.048739 5.358317 2.183560 3.394818 13 C 2.834338 3.888348 3.271384 2.867588 2.519762 14 C 2.540858 3.209666 3.345285 4.217642 3.774909 15 H 2.505313 2.705364 3.669980 4.947123 4.258894 16 C 2.540391 3.208911 3.344799 3.680096 2.447378 17 H 3.165264 3.723152 3.792346 4.036766 2.696708 18 H 2.505454 2.705207 3.670108 4.614301 3.456491 19 H 3.166098 3.724461 3.793293 4.862974 4.645377 6 7 8 9 10 6 C 0.000000 7 C 2.519763 0.000000 8 C 2.867583 1.348754 0.000000 9 H 3.464805 3.394816 2.183561 0.000000 10 H 2.185781 3.922132 3.440928 2.493557 0.000000 11 H 3.492891 1.090364 2.131802 4.306851 5.012285 12 H 3.955772 2.134905 1.089556 2.460183 4.306852 13 C 1.480891 1.468159 2.463253 3.955778 3.492890 14 C 2.480112 2.447376 3.680079 5.305178 4.650705 15 H 2.817050 3.456499 4.614337 6.031518 4.969452 16 C 1.353257 3.774949 4.217678 4.579190 2.647400 17 H 2.137908 4.645469 4.863073 4.758797 2.441136 18 H 2.167570 4.258838 4.947060 5.567813 3.706511 19 H 3.471684 2.696690 4.036708 5.922415 5.593086 11 12 13 14 15 11 H 0.000000 12 H 2.493559 0.000000 13 C 2.185780 3.464810 0.000000 14 C 2.647416 4.579180 1.353249 0.000000 15 H 3.706484 5.567843 2.167586 1.084145 0.000000 16 C 4.650754 5.305220 2.480114 2.916937 2.748036 17 H 5.593196 5.922536 3.471698 3.988817 3.776963 18 H 4.969384 6.031440 2.817013 2.748103 2.186028 19 H 2.441181 4.758752 2.137890 1.083195 1.794779 16 17 18 19 16 C 0.000000 17 H 1.083195 0.000000 18 H 1.084154 1.794796 0.000000 19 H 3.988848 5.052380 3.777083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9149875 0.6882913 0.6459493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8527760643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000402 0.000000 0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.482411015071E-03 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-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 16 0.008531676 -0.000002655 -0.009660559 2 8 0.000966010 0.000000965 0.000497724 3 8 0.000055063 -0.000003385 -0.002731081 4 6 -0.000063773 -0.000059862 -0.000340969 5 6 -0.000259594 -0.000038665 -0.000153308 6 6 -0.000099192 -0.000293003 0.000579460 7 6 -0.000258511 0.000038303 -0.000155471 8 6 -0.000062602 0.000059662 -0.000343630 9 1 0.000007120 0.000005810 -0.000061607 10 1 -0.000019277 -0.000003327 -0.000044031 11 1 -0.000019081 0.000003272 -0.000044428 12 1 0.000007377 -0.000005839 -0.000062124 13 6 -0.000099499 0.000293404 0.000579107 14 6 -0.003680583 0.002171191 0.005137535 15 1 -0.000065192 0.000090658 -0.000048704 16 6 -0.003682201 -0.002166548 0.005141365 17 1 -0.000596362 -0.000199990 0.000879539 18 1 -0.000065145 -0.000090766 -0.000048414 19 1 -0.000596233 0.000200775 0.000879596 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660559 RMS 0.002167454 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= -0.0001829554 Current lowest Hessian eigenvalue = 0.0000547569 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007307018 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 1.46568 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.827230 -0.000141 -0.416938 2 8 0 3.096356 0.000179 0.210324 3 8 0 1.374338 -0.001416 -1.754640 4 6 0 -2.895593 -0.728684 -0.430522 5 6 0 -1.851107 -1.416100 0.073948 6 6 0 -0.694242 -0.740695 0.677072 7 6 0 -1.852100 1.415888 0.072655 8 6 0 -2.896149 0.727281 -0.431094 9 1 0 -3.762906 -1.231160 -0.857579 10 1 0 -1.831748 -2.506321 0.070347 11 1 0 -1.833557 2.506120 0.068167 12 1 0 -3.763912 1.228759 -0.858410 13 6 0 -0.694628 0.741843 0.676142 14 6 0 0.364337 1.465053 1.103722 15 1 0 1.155054 1.096303 1.746667 16 6 0 0.364944 -1.462814 1.105965 17 1 0 0.435795 -2.533161 0.956331 18 1 0 1.155180 -1.092803 1.748792 19 1 0 0.434577 2.535240 0.952655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415676 0.000000 3 O 1.412289 2.612744 0.000000 4 C 4.778704 6.070039 4.529295 0.000000 5 C 3.971910 5.147993 3.968445 1.348325 0.000000 6 C 2.846594 3.890422 3.277008 2.464316 1.469104 7 C 3.972695 5.148825 3.969592 2.437468 2.831988 8 C 4.779084 6.070437 4.529882 1.455965 2.437470 9 H 5.741010 7.050254 5.358009 1.089538 2.134695 10 H 4.461671 5.530673 4.459161 2.131345 1.090399 11 H 4.462962 5.532087 4.461048 3.441012 3.922263 12 H 5.741599 7.050877 5.358934 2.183724 3.394612 13 C 2.846951 3.890837 3.277462 2.869042 2.521270 14 C 2.568902 3.226134 3.367621 4.218238 3.777522 15 H 2.516981 2.707488 3.675898 4.947572 4.259949 16 C 2.568448 3.225388 3.367138 3.678430 2.445021 17 H 3.199711 3.748723 3.826220 4.034557 2.693761 18 H 2.517131 2.707334 3.676030 4.614191 3.456499 19 H 3.200534 3.750021 3.827169 4.863785 4.648608 6 7 8 9 10 6 C 0.000000 7 C 2.521271 0.000000 8 C 2.869038 1.348324 0.000000 9 H 3.465892 3.394610 2.183724 0.000000 10 H 2.186200 3.922263 3.441014 2.493282 0.000000 11 H 3.494369 1.090399 2.131344 4.306583 5.012442 12 H 3.957187 2.134695 1.089537 2.459920 4.306585 13 C 1.482539 1.469107 2.464321 3.957193 3.494367 14 C 2.483535 2.445017 3.678415 5.305695 4.654296 15 H 2.817534 3.456505 4.614224 6.032041 4.970910 16 C 1.351770 3.777558 4.218269 4.576934 2.643269 17 H 2.137265 4.648692 4.863875 4.755478 2.434634 18 H 2.166316 4.259895 4.947512 5.567754 3.706339 19 H 3.475907 2.693741 4.034502 5.922970 5.597502 11 12 13 14 15 11 H 0.000000 12 H 2.493284 0.000000 13 C 2.186199 3.465897 0.000000 14 C 2.643280 4.576924 1.351763 0.000000 15 H 3.706311 5.567782 2.166331 1.083785 0.000000 16 C 4.654339 5.305732 2.483537 2.927868 2.753880 17 H 5.597602 5.923079 3.475919 4.001568 3.783514 18 H 4.970845 6.031966 2.817498 2.753939 2.189108 19 H 2.434666 4.755434 2.137249 1.083076 1.794458 16 17 18 19 16 C 0.000000 17 H 1.083076 0.000000 18 H 1.083793 1.794475 0.000000 19 H 4.001598 5.068402 3.783622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007550 0.6858416 0.6445717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5379214104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000421 0.000000 0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143183402196E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-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=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 16 0.008188111 -0.000002719 -0.009385702 2 8 0.000930152 0.000000592 0.000348992 3 8 0.000252161 -0.000003510 -0.002763037 4 6 -0.000067819 -0.000043253 -0.000372894 5 6 -0.000258885 -0.000010493 -0.000121146 6 6 -0.000189964 -0.000237694 0.000631228 7 6 -0.000258093 0.000010227 -0.000123006 8 6 -0.000066843 0.000042901 -0.000375254 9 1 0.000009840 0.000004240 -0.000067296 10 1 -0.000017224 -0.000000738 -0.000040744 11 1 -0.000017081 0.000000692 -0.000041095 12 1 0.000010059 -0.000004293 -0.000067762 13 6 -0.000190258 0.000238362 0.000630994 14 6 -0.003507750 0.001830370 0.005013033 15 1 -0.000085895 0.000076610 0.000005291 16 6 -0.003509263 -0.001825459 0.005016157 17 1 -0.000567769 -0.000159364 0.000853331 18 1 -0.000085865 -0.000076626 0.000005524 19 1 -0.000567614 0.000160156 0.000853385 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385702 RMS 0.002090270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006531991 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.70997 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.835882 -0.000143 -0.426944 2 8 0 3.098376 0.000180 0.210928 3 8 0 1.375111 -0.001424 -1.760667 4 6 0 -2.895741 -0.728865 -0.431625 5 6 0 -1.851941 -1.416090 0.073591 6 6 0 -0.694859 -0.741361 0.679009 7 6 0 -1.852932 1.415877 0.072294 8 6 0 -2.896294 0.727461 -0.432204 9 1 0 -3.762539 -1.231065 -0.859996 10 1 0 -1.832311 -2.506330 0.069017 11 1 0 -1.834116 2.506128 0.066825 12 1 0 -3.763538 1.228663 -0.860842 13 6 0 -0.695246 0.742511 0.678079 14 6 0 0.354283 1.469781 1.118011 15 1 0 1.153180 1.097537 1.748135 16 6 0 0.354886 -1.467527 1.120262 17 1 0 0.417205 -2.540140 0.984580 18 1 0 1.153306 -1.094035 1.750266 19 1 0 0.415991 2.542248 0.980903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414487 0.000000 3 O 1.411073 2.618556 0.000000 4 C 4.787411 6.072382 4.531633 0.000000 5 C 3.981894 5.150759 3.972360 1.347976 0.000000 6 C 2.859578 3.893278 3.283946 2.465268 1.469908 7 C 3.982675 5.151589 3.973506 2.437478 2.831967 8 C 4.787789 6.072777 4.532217 1.456326 2.437481 9 H 5.748479 7.052304 5.358980 1.089516 2.134527 10 H 4.470189 5.533029 4.462046 2.130941 1.090427 11 H 4.471474 5.534439 4.463931 3.441029 3.922264 12 H 5.749063 7.052923 5.359898 2.183852 3.394419 13 C 2.859933 3.893694 3.284402 2.870291 2.522480 14 C 2.596671 3.242310 3.390180 4.218775 3.779746 15 H 2.530209 2.711270 3.683567 4.947814 4.260654 16 C 2.596230 3.241572 3.389700 3.677030 2.443000 17 H 3.233671 3.773651 3.859928 4.032613 2.691174 18 H 2.530366 2.711119 3.683700 4.613977 3.456366 19 H 3.234482 3.774938 3.860879 4.864461 4.651362 6 7 8 9 10 6 C 0.000000 7 C 2.522481 0.000000 8 C 2.870287 1.347975 0.000000 9 H 3.466844 3.394417 2.183853 0.000000 10 H 2.186551 3.922263 3.441030 2.493020 0.000000 11 H 3.495548 1.090427 2.130941 4.306324 5.012459 12 H 3.958399 2.134527 1.089516 2.459728 4.306327 13 C 1.483872 1.469910 2.465272 3.958404 3.495546 14 C 2.486477 2.442996 3.677017 5.306157 4.657364 15 H 2.817770 3.456371 4.614009 6.032333 4.971967 16 C 1.350550 3.779778 4.218802 4.574989 2.639708 17 H 2.136742 4.651437 4.864542 4.752515 2.428935 18 H 2.165106 4.260601 4.947755 5.567565 3.706088 19 H 3.479542 2.691152 4.032562 5.923421 5.601298 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 C 2.186550 3.466848 0.000000 14 C 2.639714 4.574980 1.350545 0.000000 15 H 3.706058 5.567592 2.165120 1.083448 0.000000 16 C 4.657402 5.306187 2.486478 2.937309 2.758814 17 H 5.601387 5.923518 3.479553 4.012633 3.789112 18 H 4.971904 6.032260 2.817735 2.758865 2.191573 19 H 2.428955 4.752472 2.136727 1.082955 1.794236 16 17 18 19 16 C 0.000000 17 H 1.082955 0.000000 18 H 1.083456 1.794251 0.000000 19 H 4.012661 5.082389 3.789209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8867877 0.6833046 0.6432230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2241716640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000432 0.000000 0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233640895971E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-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 16 0.007685585 -0.000002642 -0.008932668 2 8 0.000882519 0.000000243 0.000186104 3 8 0.000458702 -0.000003585 -0.002746849 4 6 -0.000065568 -0.000030133 -0.000400684 5 6 -0.000256753 0.000007918 -0.000089181 6 6 -0.000283456 -0.000188680 0.000689148 7 6 -0.000256210 -0.000008087 -0.000090813 8 6 -0.000064772 0.000029659 -0.000402767 9 1 0.000012579 0.000002994 -0.000072183 10 1 -0.000015377 0.000001028 -0.000036676 11 1 -0.000015279 -0.000001064 -0.000036987 12 1 0.000012761 -0.000003068 -0.000072599 13 6 -0.000283729 0.000189588 0.000689006 14 6 -0.003278686 0.001470777 0.004799490 15 1 -0.000102948 0.000057393 0.000052310 16 6 -0.003280076 -0.001465780 0.004801854 17 1 -0.000523269 -0.000117888 0.000805476 18 1 -0.000102928 -0.000057334 0.000052477 19 1 -0.000523096 0.000118659 0.000805542 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932668 RMS 0.001977623 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 = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030811 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.95426 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.844465 -0.000146 -0.437024 2 8 0 3.100414 0.000180 0.211190 3 8 0 1.376418 -0.001432 -1.767017 4 6 0 -2.895891 -0.729007 -0.432888 5 6 0 -1.852809 -1.416040 0.073319 6 6 0 -0.695847 -0.741894 0.681249 7 6 0 -1.853799 1.415827 0.072016 8 6 0 -2.896442 0.727602 -0.433473 9 1 0 -3.762043 -1.230999 -0.862748 10 1 0 -1.832856 -2.506291 0.067753 11 1 0 -1.834657 2.506088 0.065550 12 1 0 -3.763036 1.228594 -0.863609 13 6 0 -0.696235 0.743047 0.680318 14 6 0 0.344381 1.473728 1.132514 15 1 0 1.150338 1.098270 1.751110 16 6 0 0.344981 -1.471459 1.134772 17 1 0 0.399173 -2.546030 1.012779 18 1 0 1.150463 -1.094764 1.753244 19 1 0 0.397964 2.548167 1.009101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413361 0.000000 3 O 1.409948 2.624018 0.000000 4 C 4.796064 6.074720 4.534521 0.000000 5 C 3.991872 5.153553 3.976916 1.347694 0.000000 6 C 2.872961 3.896566 3.291894 2.466102 1.470583 7 C 3.992651 5.154382 3.978061 2.437457 2.831868 8 C 4.796439 6.075114 4.535103 1.456610 2.437460 9 H 5.755795 7.054252 5.360347 1.089493 2.134394 10 H 4.478644 5.535352 4.465438 2.130592 1.090448 11 H 4.479926 5.536760 4.467322 3.441002 3.922178 12 H 5.756375 7.054866 5.361259 2.183956 3.394243 13 C 2.873316 3.896983 3.292353 2.871351 2.523445 14 C 2.624121 3.258205 3.412987 4.219229 3.781574 15 H 2.544850 2.716607 3.692922 4.947803 4.260943 16 C 2.623691 3.257475 3.412509 3.675872 2.441318 17 H 3.266852 3.797688 3.893231 4.031001 2.689031 18 H 2.545015 2.716458 3.693057 4.613668 3.456156 19 H 3.267652 3.798966 3.894184 4.865047 4.653666 6 7 8 9 10 6 C 0.000000 7 C 2.523446 0.000000 8 C 2.871348 1.347693 0.000000 9 H 3.467666 3.394241 2.183956 0.000000 10 H 2.186839 3.922177 3.441004 2.492783 0.000000 11 H 3.496478 1.090448 2.130592 4.306086 5.012380 12 H 3.959426 2.134394 1.089493 2.459593 4.306088 13 C 1.484942 1.470585 2.466106 3.959431 3.496476 14 C 2.488915 2.441312 3.675861 5.306538 4.659897 15 H 2.817659 3.456159 4.613699 6.032349 4.972524 16 C 1.349545 3.781601 4.219251 4.573352 2.636736 17 H 2.136325 4.653732 4.865119 4.750013 2.424171 18 H 2.163921 4.260890 4.947746 5.567288 3.705871 19 H 3.482587 2.689007 4.030953 5.923815 5.604485 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 C 2.186837 3.467670 0.000000 14 C 2.636738 4.573344 1.349540 0.000000 15 H 3.705841 5.567314 2.163933 1.083141 0.000000 16 C 4.659929 5.306563 2.488915 2.945188 2.762604 17 H 5.604563 5.923900 3.482596 4.021914 3.793455 18 H 4.972463 6.032279 2.817626 2.762648 2.193035 19 H 2.424182 4.749972 2.136312 1.082830 1.794114 16 17 18 19 16 C 0.000000 17 H 1.082830 0.000000 18 H 1.083148 1.794129 0.000000 19 H 4.021940 5.094199 3.793541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8730776 0.6806792 0.6419030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9116286575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000438 0.000000 0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318428422167E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.41D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-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 16 0.007083777 -0.000002453 -0.008363347 2 8 0.000830324 -0.000000082 0.000020317 3 8 0.000663772 -0.000003624 -0.002696575 4 6 -0.000057070 -0.000020546 -0.000425050 5 6 -0.000254935 0.000016986 -0.000057007 6 6 -0.000374973 -0.000147525 0.000750932 7 6 -0.000254599 -0.000017067 -0.000058470 8 6 -0.000056442 0.000019983 -0.000426878 9 1 0.000015430 0.000002110 -0.000076570 10 1 -0.000013912 0.000001990 -0.000032040 11 1 -0.000013849 -0.000002016 -0.000032320 12 1 0.000015578 -0.000002200 -0.000076936 13 6 -0.000375226 0.000148656 0.000750862 14 6 -0.003018585 0.001120824 0.004526087 15 1 -0.000115711 0.000035456 0.000091196 16 6 -0.003019818 -0.001115885 0.004527701 17 1 -0.000469119 -0.000079463 0.000743363 18 1 -0.000115701 -0.000035345 0.000091290 19 1 -0.000468941 0.000080199 0.000743446 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363347 RMS 0.001844025 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 = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660934 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.19854 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.852940 -0.000149 -0.447148 2 8 0 3.102483 0.000180 0.211060 3 8 0 1.378335 -0.001442 -1.773714 4 6 0 -2.896022 -0.729121 -0.434333 5 6 0 -1.853730 -1.415973 0.073141 6 6 0 -0.697242 -0.742316 0.683864 7 6 0 -1.854719 1.415760 0.071834 8 6 0 -2.896571 0.727714 -0.434923 9 1 0 -3.761392 -1.230953 -0.865893 10 1 0 -1.833401 -2.506226 0.066578 11 1 0 -1.835200 2.506021 0.064365 12 1 0 -3.762380 1.228544 -0.866767 13 6 0 -0.697631 0.743474 0.682933 14 6 0 0.334638 1.476877 1.147208 15 1 0 1.146577 1.098348 1.755543 16 6 0 0.335234 -1.474592 1.149470 17 1 0 0.381920 -2.550799 1.040682 18 1 0 1.146702 -1.094837 1.757678 19 1 0 0.380716 2.552967 1.037006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412301 0.000000 3 O 1.408911 2.629072 0.000000 4 C 4.804603 6.077044 4.538016 0.000000 5 C 4.001832 5.156409 3.982213 1.347467 0.000000 6 C 2.886768 3.900353 3.301001 2.466813 1.471142 7 C 4.002609 5.157237 3.983359 2.437423 2.831733 8 C 4.804976 6.077438 4.538596 1.456836 2.437425 9 H 5.762894 7.056082 5.362148 1.089470 2.134290 10 H 4.487030 5.537679 4.469437 2.130300 1.090462 11 H 4.488309 5.539086 4.471322 3.440958 3.922048 12 H 5.763470 7.056694 5.363056 2.184039 3.394089 13 C 2.887122 3.900771 3.301462 2.872236 2.524207 14 C 2.651192 3.273831 3.436061 4.219581 3.783009 15 H 2.560760 2.723411 3.703904 4.947505 4.260766 16 C 2.650774 3.273107 3.435584 3.674938 2.439975 17 H 3.298993 3.820632 3.925926 4.029774 2.687396 18 H 2.560932 2.723264 3.704039 4.613272 3.455920 19 H 3.299782 3.821900 3.926881 4.865589 4.655563 6 7 8 9 10 6 C 0.000000 7 C 2.524208 0.000000 8 C 2.872233 1.347467 0.000000 9 H 3.468360 3.394087 2.184039 0.000000 10 H 2.187070 3.922047 3.440960 2.492584 0.000000 11 H 3.497203 1.090462 2.130299 4.305876 5.012248 12 H 3.960279 2.134290 1.089469 2.459497 4.305880 13 C 1.485791 1.471143 2.466817 3.960285 3.497201 14 C 2.490840 2.439969 3.674929 5.306824 4.661895 15 H 2.817129 3.455923 4.613302 6.032059 4.972507 16 C 1.348712 3.783031 4.219599 4.572022 2.634369 17 H 2.136006 4.655621 4.865652 4.748058 2.420436 18 H 2.162748 4.260715 4.947449 5.566960 3.705786 19 H 3.485053 2.687372 4.029731 5.924199 5.607092 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 C 2.187068 3.468364 0.000000 14 C 2.634367 4.572015 1.348707 0.000000 15 H 3.705756 5.566985 2.162760 1.082866 0.000000 16 C 4.661922 5.306843 2.490839 2.951469 2.765072 17 H 5.607161 5.924273 3.485061 4.029362 3.796314 18 H 4.972447 6.031989 2.817096 2.765110 2.193186 19 H 2.420438 4.748020 2.135993 1.082699 1.794089 16 17 18 19 16 C 0.000000 17 H 1.082699 0.000000 18 H 1.082873 1.794102 0.000000 19 H 4.029385 5.103767 3.796390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596139 0.6779665 0.6406109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6002526215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000437 0.000000 0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396946948325E-02 A.U. after 12 cycles NFock= 11 Conv=0.88D-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=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-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 16 0.006428621 -0.000002179 -0.007725408 2 8 0.000778087 -0.000000382 -0.000139658 3 8 0.000858512 -0.000003639 -0.002622489 4 6 -0.000042867 -0.000014056 -0.000446515 5 6 -0.000254348 0.000018532 -0.000023597 6 6 -0.000460050 -0.000114218 0.000812738 7 6 -0.000254186 -0.000018509 -0.000024940 8 6 -0.000042393 0.000013433 -0.000448112 9 1 0.000018477 0.000001565 -0.000080633 10 1 -0.000012965 0.000002299 -0.000026853 11 1 -0.000012934 -0.000002314 -0.000027106 12 1 0.000018593 -0.000001668 -0.000080949 13 6 -0.000460289 0.000115503 0.000812715 14 6 -0.002745859 0.000800893 0.004215084 15 1 -0.000124065 0.000013240 0.000121465 16 6 -0.002746930 -0.000796099 0.004216003 17 1 -0.000410757 -0.000046556 0.000673330 18 1 -0.000124061 -0.000013090 0.000121488 19 1 -0.000410585 0.000047246 0.000673437 ------------------------------------------------------------------- Cartesian Forces: Max 0.007725408 RMS 0.001700267 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 = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005331795 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44281 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.861259 -0.000152 -0.457280 2 8 0 3.104595 0.000178 0.210497 3 8 0 1.380937 -0.001452 -1.780780 4 6 0 -2.896111 -0.729214 -0.435984 5 6 0 -1.854722 -1.415907 0.073081 6 6 0 -0.699078 -0.742647 0.686923 7 6 0 -1.855710 1.415694 0.071769 8 6 0 -2.896659 0.727805 -0.436579 9 1 0 -3.760551 -1.230919 -0.869494 10 1 0 -1.833970 -2.506153 0.065533 11 1 0 -1.835770 2.505949 0.063309 12 1 0 -3.761534 1.228505 -0.870381 13 6 0 -0.699468 0.743809 0.685992 14 6 0 0.325066 1.479230 1.162050 15 1 0 1.141959 1.097671 1.761363 16 6 0 0.325657 -1.476928 1.164314 17 1 0 0.365627 -2.554461 1.068060 18 1 0 1.142084 -1.094152 1.763497 19 1 0 0.364430 2.556659 1.064386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411315 0.000000 3 O 1.407965 2.633663 0.000000 4 C 4.812957 6.079344 4.542165 0.000000 5 C 4.011753 5.159361 3.988355 1.347288 0.000000 6 C 2.901004 3.904702 3.311404 2.467398 1.471596 7 C 4.012527 5.160190 3.989503 2.437392 2.831602 8 C 4.813329 6.079737 4.542744 1.457019 2.437394 9 H 5.769701 7.057776 5.364414 1.089447 2.134210 10 H 4.495342 5.540049 4.474152 2.130064 1.090470 11 H 4.496618 5.541457 4.476039 3.440915 3.921914 12 H 5.770274 7.058386 5.365318 2.184107 3.393961 13 C 2.901357 3.905122 3.311868 2.872955 2.524806 14 C 2.677815 3.289199 3.459413 4.219825 3.784065 15 H 2.577787 2.731595 3.716445 4.946904 4.260102 16 C 2.677407 3.288480 3.458934 3.674210 2.438968 17 H 3.329875 3.842335 3.957853 4.028972 2.686306 18 H 2.577964 2.731449 3.716577 4.612799 3.455703 19 H 3.330653 3.843595 3.958812 4.866128 4.657102 6 7 8 9 10 6 C 0.000000 7 C 2.524806 0.000000 8 C 2.872951 1.347288 0.000000 9 H 3.468927 3.393958 2.184107 0.000000 10 H 2.187250 3.921913 3.440917 2.492430 0.000000 11 H 3.497761 1.090470 2.130063 4.305703 5.012103 12 H 3.960969 2.134210 1.089446 2.459424 4.305707 13 C 1.486456 1.471597 2.467402 3.960974 3.497760 14 C 2.492259 2.438962 3.674203 5.307009 4.663375 15 H 2.816134 3.455704 4.612829 6.031446 4.971876 16 C 1.348019 3.784083 4.219838 4.570994 2.632606 17 H 2.135775 4.657152 4.866182 4.746707 2.417773 18 H 2.161584 4.260052 4.946849 5.566613 3.705905 19 H 3.486968 2.686282 4.028933 5.924618 5.609165 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 C 2.187248 3.468931 0.000000 14 C 2.632602 4.570989 1.348015 0.000000 15 H 3.705874 5.566637 2.161595 1.082626 0.000000 16 C 4.663398 5.307023 2.492257 2.956159 2.766112 17 H 5.609226 5.924681 3.486974 4.034990 3.797555 18 H 4.971818 6.031378 2.816102 2.766144 2.191823 19 H 2.417768 4.746672 2.135763 1.082562 1.794150 16 17 18 19 16 C 0.000000 17 H 1.082561 0.000000 18 H 1.082632 1.794163 0.000000 19 H 4.035011 5.111121 3.797620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8463835 0.6751699 0.6393452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2899258439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000431 0.000000 0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469027997275E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-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=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.005755727 -0.000001831 -0.007056259 2 8 0.000728575 -0.000000660 -0.000287069 3 8 0.001035876 -0.000003645 -0.002532161 4 6 -0.000023877 -0.000010026 -0.000465351 5 6 -0.000255309 0.000015013 0.000012008 6 6 -0.000534530 -0.000087916 0.000869990 7 6 -0.000255281 -0.000014901 0.000010758 8 6 -0.000023539 0.000009374 -0.000466745 9 1 0.000021739 0.000001301 -0.000084390 10 1 -0.000012646 0.000002143 -0.000021021 11 1 -0.000012637 -0.000002147 -0.000021257 12 1 0.000021830 -0.000001414 -0.000084666 13 6 -0.000534761 0.000089336 0.000870010 14 6 -0.002474303 0.000524738 0.003884164 15 1 -0.000128268 -0.000007058 0.000143190 16 6 -0.002475179 -0.000520174 0.003884474 17 1 -0.000352652 -0.000020384 0.000600523 18 1 -0.000128268 0.000007230 0.000143154 19 1 -0.000352494 0.000021022 0.000600649 ------------------------------------------------------------------- Cartesian Forces: Max 0.007056259 RMS 0.001554378 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 = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004995401 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68708 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.869370 -0.000155 -0.467376 2 8 0 3.106764 0.000176 0.209461 3 8 0 1.384291 -0.001463 -1.788231 4 6 0 -2.896133 -0.729292 -0.437867 5 6 0 -1.855805 -1.415858 0.073168 6 6 0 -0.701376 -0.742901 0.690483 7 6 0 -1.856793 1.415646 0.071852 8 6 0 -2.896680 0.727880 -0.438468 9 1 0 -3.759480 -1.230889 -0.873618 10 1 0 -1.834599 -2.506090 0.064678 11 1 0 -1.836399 2.505885 0.062444 12 1 0 -3.760460 1.228470 -0.874518 13 6 0 -0.701766 0.744069 0.689552 14 6 0 0.315677 1.480823 1.176982 15 1 0 1.136562 1.096203 1.768464 16 6 0 0.316266 -1.478503 1.179245 17 1 0 0.350420 -2.557073 1.094704 18 1 0 1.136687 -1.092675 1.770594 19 1 0 0.349228 2.559301 1.091034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410409 0.000000 3 O 1.407111 2.637743 0.000000 4 C 4.821050 6.081606 4.547004 0.000000 5 C 4.021608 5.162443 3.995440 1.347150 0.000000 6 C 2.915654 3.909664 3.323215 2.467857 1.471956 7 C 4.022381 5.163273 3.996590 2.437375 2.831505 8 C 4.821420 6.081998 4.547583 1.457173 2.437377 9 H 5.776131 7.059312 5.367158 1.089425 2.134150 10 H 4.503574 5.542509 4.479697 2.129886 1.090471 11 H 4.504849 5.543920 4.481588 3.440889 3.921806 12 H 5.776700 7.059921 5.368060 2.184161 3.393861 13 C 2.916006 3.910085 3.323682 2.873519 2.525276 14 C 2.703917 3.304327 3.483044 4.219961 3.784772 15 H 2.595763 2.741070 3.730458 4.946004 4.258960 16 C 2.703517 3.303612 3.482563 3.673673 2.438283 17 H 3.359335 3.862720 3.988903 4.028606 2.685765 18 H 2.595946 2.740924 3.730588 4.612264 3.455533 19 H 3.360102 3.863974 3.989866 4.866698 4.658338 6 7 8 9 10 6 C 0.000000 7 C 2.525276 0.000000 8 C 2.873515 1.347149 0.000000 9 H 3.469372 3.393859 2.184161 0.000000 10 H 2.187387 3.921805 3.440891 2.492328 0.000000 11 H 3.498188 1.090471 2.129885 4.305570 5.011976 12 H 3.961506 2.134150 1.089425 2.459360 4.305574 13 C 1.486970 1.471957 2.467861 3.961512 3.498187 14 C 2.493196 2.438276 3.673668 5.307094 4.664374 15 H 2.814669 3.455534 4.612293 6.030521 4.970633 16 C 1.347440 3.784786 4.219969 4.570259 2.631429 17 H 2.135624 4.658381 4.866744 4.745981 2.416167 18 H 2.160429 4.258911 4.945950 5.566274 3.706269 19 H 3.488373 2.685742 4.028573 5.925106 5.610766 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 C 2.187385 3.469376 0.000000 14 C 2.631422 4.570255 1.347436 0.000000 15 H 3.706238 5.566298 2.160439 1.082421 0.000000 16 C 4.664393 5.307103 2.493194 2.959326 2.765714 17 H 5.610819 5.925159 3.488379 4.038884 3.797156 18 H 4.970578 6.030454 2.814638 2.765740 2.188878 19 H 2.416157 4.745950 2.135614 1.082418 1.794287 16 17 18 19 16 C 0.000000 17 H 1.082418 0.000000 18 H 1.082426 1.794298 0.000000 19 H 4.038902 5.116376 3.797213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8333703 0.6722965 0.6381037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9804651367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000420 0.000000 0.000623 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534807488799E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.73D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.005092728 -0.000001451 -0.006385302 2 8 0.000683065 -0.000000906 -0.000416957 3 8 0.001190582 -0.000003636 -0.002431047 4 6 -0.000001316 -0.000007756 -0.000481468 5 6 -0.000257642 0.000009012 0.000050200 6 6 -0.000595011 -0.000067499 0.000918367 7 6 -0.000257715 -0.000008814 0.000049021 8 6 -0.000001090 0.000007096 -0.000482690 9 1 0.000025185 0.000001240 -0.000087742 10 1 -0.000013010 0.000001715 -0.000014483 11 1 -0.000013018 -0.000001710 -0.000014701 12 1 0.000025252 -0.000001359 -0.000087979 13 6 -0.000595237 0.000069022 0.000918419 14 6 -0.002214080 0.000300167 0.003547458 15 1 -0.000128831 -0.000023735 0.000156836 16 6 -0.002214754 -0.000295889 0.003547270 17 1 -0.000298206 -0.000001159 0.000528951 18 1 -0.000128827 0.000023926 0.000156750 19 1 -0.000298073 0.000001735 0.000529097 ------------------------------------------------------------------- Cartesian Forces: Max 0.006385302 RMS 0.001412192 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004632118 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.93135 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.877218 -0.000157 -0.477388 2 8 0 3.109002 0.000173 0.207924 3 8 0 1.388449 -0.001475 -1.796075 4 6 0 -2.896059 -0.729360 -0.440006 5 6 0 -1.856998 -1.415837 0.073444 6 6 0 -0.704141 -0.743093 0.694582 7 6 0 -1.857987 1.415625 0.072122 8 6 0 -2.896605 0.727945 -0.440612 9 1 0 -3.758137 -1.230859 -0.878326 10 1 0 -1.835330 -2.506047 0.064096 11 1 0 -1.837130 2.505843 0.061851 12 1 0 -3.759114 1.228434 -0.879237 13 6 0 -0.704532 0.744268 0.693652 14 6 0 0.306485 1.481721 1.191933 15 1 0 1.130479 1.093983 1.776705 16 6 0 0.307071 -1.479383 1.194195 17 1 0 0.336354 -2.558740 1.120436 18 1 0 1.130604 -1.090445 1.778828 19 1 0 0.335167 2.560998 1.116772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409590 0.000000 3 O 1.406354 2.641272 0.000000 4 C 4.828801 6.083814 4.552555 0.000000 5 C 4.031369 5.165687 4.003554 1.347045 0.000000 6 C 2.930680 3.915270 3.336511 2.468195 1.472235 7 C 4.032141 5.166520 4.004707 2.437382 2.831462 8 C 4.829169 6.084207 4.553133 1.457305 2.437383 9 H 5.782094 7.060664 5.370381 1.089405 2.134107 10 H 4.511730 5.545110 4.486187 2.129761 1.090465 11 H 4.513003 5.546525 4.488083 3.440890 3.921747 12 H 5.782661 7.061272 5.371283 2.184203 3.393791 13 C 2.931031 3.915693 3.336981 2.873943 2.525646 14 C 2.729432 3.319241 3.506951 4.219999 3.785171 15 H 2.614516 2.751735 3.745842 4.944835 4.257383 16 C 2.729041 3.318529 3.506466 3.673308 2.437891 17 H 3.387278 3.881789 4.019023 4.028661 2.685742 18 H 2.614703 2.751589 3.745967 4.611684 3.455428 19 H 3.388035 3.883039 4.019993 4.867323 4.659327 6 7 8 9 10 6 C 0.000000 7 C 2.525645 0.000000 8 C 2.873938 1.347045 0.000000 9 H 3.469704 3.393789 2.184203 0.000000 10 H 2.187489 3.921745 3.440892 2.492278 0.000000 11 H 3.498514 1.090465 2.129760 4.305478 5.011890 12 H 3.961905 2.134107 1.089405 2.459294 4.305482 13 C 1.487361 1.472235 2.468199 3.961912 3.498513 14 C 2.493696 2.437885 3.673305 5.307091 4.664942 15 H 2.812769 3.455428 4.611712 6.029316 4.968829 16 C 1.346954 3.785181 4.220004 4.569794 2.630787 17 H 2.135545 4.659364 4.867360 4.745858 2.415542 18 H 2.159289 4.257336 4.944782 5.565965 3.706885 19 H 3.489329 2.685720 4.028632 5.925684 5.611962 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 C 2.187486 3.469707 0.000000 14 C 2.630779 4.569792 1.346951 0.000000 15 H 3.706855 5.565989 2.159299 1.082250 0.000000 16 C 4.664957 5.307095 2.493694 2.961105 2.763971 17 H 5.612008 5.925727 3.489334 4.041204 3.795222 18 H 4.968777 6.029250 2.812740 2.763993 2.184429 19 H 2.415528 4.745831 2.135535 1.082271 1.794482 16 17 18 19 16 C 0.000000 17 H 1.082270 0.000000 18 H 1.082255 1.794492 0.000000 19 H 4.041220 5.119739 3.795270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205549 0.6693564 0.6368834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6716357927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000406 0.000000 0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594621014420E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.86D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-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 16 0.004460563 -0.000001046 -0.005735313 2 8 0.000641743 -0.000001123 -0.000526018 3 8 0.001319122 -0.000003621 -0.002323017 4 6 0.000023440 -0.000006687 -0.000494379 5 6 -0.000260914 0.000002735 0.000090404 6 6 -0.000639262 -0.000051853 0.000954488 7 6 -0.000261057 -0.000002462 0.000089290 8 6 0.000023576 0.000006042 -0.000495457 9 1 0.000028721 0.000001308 -0.000090485 10 1 -0.000014037 0.000001186 -0.000007286 11 1 -0.000014056 -0.000001174 -0.000007489 12 1 0.000028769 -0.000001429 -0.000090690 13 6 -0.000639495 0.000053442 0.000954561 14 6 -0.001972336 0.000129433 0.003216162 15 1 -0.000126360 -0.000035771 0.000163337 16 6 -0.001972801 -0.000125464 0.003215580 17 1 -0.000249686 0.000011682 0.000461469 18 1 -0.000126350 0.000035970 0.000163213 19 1 -0.000249581 -0.000011167 0.000461629 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735313 RMS 0.001277744 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 = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245269 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.17561 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.884757 -0.000158 -0.487268 2 8 0 3.111318 0.000168 0.205873 3 8 0 1.393449 -0.001488 -1.804310 4 6 0 -2.895864 -0.729419 -0.442420 5 6 0 -1.858317 -1.415846 0.073951 6 6 0 -0.707360 -0.743236 0.699240 7 6 0 -1.859307 1.415635 0.072624 8 6 0 -2.896410 0.728001 -0.443031 9 1 0 -3.756481 -1.230826 -0.883664 10 1 0 -1.836211 -2.506030 0.063883 11 1 0 -1.838013 2.505827 0.061625 12 1 0 -3.757457 1.228394 -0.884586 13 6 0 -0.707753 0.744418 0.698311 14 6 0 0.297494 1.482025 1.206827 15 1 0 1.123822 1.091122 1.785914 16 6 0 0.298078 -1.479669 1.209085 17 1 0 0.323409 -2.559600 1.145121 18 1 0 1.123947 -1.087573 1.788028 19 1 0 0.322226 2.561887 1.141464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408864 0.000000 3 O 1.405697 2.644222 0.000000 4 C 4.836132 6.085953 4.558820 0.000000 5 C 4.041007 5.169117 4.012761 1.346968 0.000000 6 C 2.946020 3.921525 3.351320 2.468426 1.472445 7 C 4.041778 5.169953 4.013918 2.437412 2.831481 8 C 4.836500 6.086346 4.559399 1.457421 2.437414 9 H 5.787507 7.061806 5.374071 1.089388 2.134077 10 H 4.519819 5.547904 4.493727 2.129684 1.090455 11 H 4.521091 5.549325 4.495630 3.440920 3.921745 12 H 5.788072 7.062415 5.374973 2.184236 3.393748 13 C 2.946371 3.921952 3.351796 2.874246 2.525938 14 C 2.754311 3.333978 3.531129 4.219958 3.785312 15 H 2.633870 2.763485 3.762472 4.943452 4.255450 16 C 2.753927 3.333267 3.530638 3.673093 2.437755 17 H 3.413685 3.899620 4.048218 4.029090 2.686170 18 H 2.634061 2.763338 3.762593 4.611080 3.455391 19 H 3.414432 3.900868 4.049196 4.868007 4.660119 6 7 8 9 10 6 C 0.000000 7 C 2.525936 0.000000 8 C 2.874241 1.346968 0.000000 9 H 3.469938 3.393746 2.184236 0.000000 10 H 2.187562 3.921743 3.440922 2.492273 0.000000 11 H 3.498762 1.090455 2.129682 4.305424 5.011858 12 H 3.962186 2.134077 1.089388 2.459221 4.305427 13 C 1.487654 1.472445 2.468430 3.962193 3.498762 14 C 2.493825 2.437749 3.673092 5.307017 4.665148 15 H 2.810508 3.455391 4.611107 6.027889 4.966557 16 C 1.346545 3.785319 4.219958 4.569571 2.630608 17 H 2.135527 4.660150 4.868037 4.746274 2.415762 18 H 2.158174 4.255405 4.943400 5.565702 3.707727 19 H 3.489907 2.686150 4.029067 5.926354 5.612827 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 C 2.187559 3.469941 0.000000 14 C 2.630599 4.569570 1.346542 0.000000 15 H 3.707698 5.565725 2.158182 1.082111 0.000000 16 C 4.665161 5.307017 2.493823 2.961695 2.761077 17 H 5.612866 5.926389 3.489910 4.042180 3.791971 18 H 4.966508 6.027825 2.810481 2.761096 2.178695 19 H 2.415745 4.746251 2.135518 1.082121 1.794721 16 17 18 19 16 C 0.000000 17 H 1.082121 0.000000 18 H 1.082115 1.794730 0.000000 19 H 4.042194 5.121489 3.792013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079146 0.6663621 0.6356804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3631605324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000391 0.000000 0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648919135170E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-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 16 0.003874284 -0.000000631 -0.005123190 2 8 0.000604032 -0.000001315 -0.000612460 3 8 0.001419708 -0.000003604 -0.002210790 4 6 0.000048920 -0.000006398 -0.000503269 5 6 -0.000264478 -0.000002267 0.000131129 6 6 -0.000666599 -0.000039969 0.000976350 7 6 -0.000264673 0.000002610 0.000130072 8 6 0.000048985 0.000005783 -0.000504227 9 1 0.000032210 0.000001445 -0.000092386 10 1 -0.000015609 0.000000686 0.000000331 11 1 -0.000015635 -0.000000665 0.000000142 12 1 0.000032244 -0.000001566 -0.000092565 13 6 -0.000666833 0.000041580 0.000976447 14 6 -0.001753359 0.000009782 0.002898837 15 1 -0.000121591 -0.000042884 0.000163941 16 6 -0.001753606 -0.000006130 0.002897965 17 1 -0.000208249 0.000019159 0.000399856 18 1 -0.000121575 0.000043082 0.000163791 19 1 -0.000208175 -0.000018700 0.000400025 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123190 RMS 0.001153567 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 = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003854542 at pt 47 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41987 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.891945 -0.000159 -0.496975 2 8 0 3.113716 0.000163 0.203309 3 8 0 1.399305 -0.001502 -1.812924 4 6 0 -2.895524 -0.729473 -0.445118 5 6 0 -1.859777 -1.415883 0.074730 6 6 0 -0.711004 -0.743340 0.704452 7 6 0 -1.860768 1.415675 0.073398 8 6 0 -2.896070 0.728052 -0.445734 9 1 0 -3.754480 -1.230789 -0.889654 10 1 0 -1.837293 -2.506041 0.064134 11 1 0 -1.839096 2.505840 0.061865 12 1 0 -3.755455 1.228350 -0.890587 13 6 0 -0.711398 0.744531 0.703523 14 6 0 0.288702 1.481857 1.221590 15 1 0 1.116706 1.087784 1.795906 16 6 0 0.289285 -1.479481 1.223843 17 1 0 0.311502 -2.559818 1.168666 18 1 0 1.116833 -1.084223 1.798009 19 1 0 0.310322 2.562134 1.165018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408234 0.000000 3 O 1.405140 2.646584 0.000000 4 C 4.842980 6.088004 4.565785 0.000000 5 C 4.050499 5.172750 4.023099 1.346913 0.000000 6 C 2.961603 3.928412 3.367627 2.468569 1.472597 7 C 4.051267 5.173591 4.024261 2.437466 2.831559 8 C 4.843346 6.088399 4.566366 1.457525 2.437467 9 H 5.792303 7.062714 5.378204 1.089374 2.134057 10 H 4.527859 5.550938 4.502403 2.129645 1.090441 11 H 4.529129 5.552367 4.504314 3.440977 3.921799 12 H 5.792866 7.063325 5.379107 2.184260 3.393730 13 C 2.961952 3.928842 3.368107 2.874452 2.526172 14 C 2.778529 3.348584 3.555568 4.219857 3.785254 15 H 2.653661 2.776209 3.780220 4.941923 4.253263 16 C 2.778152 3.347872 3.555070 3.673004 2.437821 17 H 3.438606 3.916352 4.076540 4.029824 2.686956 18 H 2.653855 2.776059 3.780333 4.610475 3.455415 19 H 3.439345 3.917601 4.077530 4.868744 4.660759 6 7 8 9 10 6 C 0.000000 7 C 2.526169 0.000000 8 C 2.874445 1.346913 0.000000 9 H 3.470091 3.393728 2.184260 0.000000 10 H 2.187613 3.921798 3.440979 2.492306 0.000000 11 H 3.498954 1.090441 2.129643 4.305402 5.011882 12 H 3.962372 2.134057 1.089374 2.459140 4.305405 13 C 1.487871 1.472597 2.468573 3.962380 3.498954 14 C 2.493661 2.437816 3.673005 5.306894 4.665071 15 H 2.807990 3.455415 4.610501 6.026315 4.963942 16 C 1.346198 3.785258 4.219855 4.569547 2.630795 17 H 2.135557 4.660785 4.868767 4.747127 2.416651 18 H 2.157094 4.253220 4.941873 5.565493 3.708739 19 H 3.490184 2.686937 4.029805 5.927104 5.613430 11 12 13 14 15 11 H 0.000000 12 H 2.492304 0.000000 13 C 2.187610 3.470094 0.000000 14 C 2.630785 4.569548 1.346196 0.000000 15 H 3.708712 5.565515 2.157101 1.081999 0.000000 16 C 4.665082 5.306891 2.493658 2.961339 2.757305 17 H 5.613463 5.927131 3.490187 4.042085 3.787714 18 H 4.963896 6.026253 2.807965 2.757321 2.172008 19 H 2.416633 4.747108 2.135549 1.081973 1.794988 16 17 18 19 16 C 0.000000 17 H 1.081973 0.000000 18 H 1.082003 1.794996 0.000000 19 H 4.042097 5.121953 3.787750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954257 0.6633278 0.6344901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0547562834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000375 0.000000 0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698203337146E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-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 16 0.003343687 -0.000000222 -0.004560459 2 8 0.000568940 -0.000001479 -0.000675830 3 8 0.001492115 -0.000003585 -0.002096340 4 6 0.000073647 -0.000006603 -0.000507177 5 6 -0.000267611 -0.000005221 0.000170164 6 6 -0.000677890 -0.000030968 0.000983432 7 6 -0.000267832 0.000005619 0.000169170 8 6 0.000073658 0.000006031 -0.000508038 9 1 0.000035487 0.000001608 -0.000093229 10 1 -0.000017532 0.000000295 0.000007968 11 1 -0.000017561 -0.000000266 0.000007792 12 1 0.000035511 -0.000001726 -0.000093386 13 6 -0.000678135 0.000032577 0.000983550 14 6 -0.001558946 -0.000065470 0.002601651 15 1 -0.000115228 -0.000045481 0.000160086 16 6 -0.001558990 0.000068809 0.002600578 17 1 -0.000174080 0.000022486 0.000344987 18 1 -0.000115201 0.000045678 0.000159920 19 1 -0.000174037 -0.000022082 0.000345161 ------------------------------------------------------------------- Cartesian Forces: Max 0.004560459 RMS 0.001040971 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483474 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.66414 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.898758 -0.000159 -0.506478 2 8 0 3.116195 0.000156 0.200252 3 8 0 1.406009 -0.001518 -1.821898 4 6 0 -2.895022 -0.729522 -0.448100 5 6 0 -1.861383 -1.415944 0.075815 6 6 0 -0.715028 -0.743415 0.710194 7 6 0 -1.862376 1.415738 0.074477 8 6 0 -2.895567 0.728098 -0.448721 9 1 0 -3.752113 -1.230750 -0.896293 10 1 0 -1.838618 -2.506077 0.064934 11 1 0 -1.840424 2.505878 0.062653 12 1 0 -3.753086 1.228302 -0.897237 13 6 0 -0.715424 0.744615 0.709266 14 6 0 0.280099 1.481347 1.236154 15 1 0 1.109245 1.084164 1.806496 16 6 0 0.280682 -1.478953 1.238401 17 1 0 0.300503 -2.559562 1.191025 18 1 0 1.109374 -1.080589 1.808587 19 1 0 0.299324 2.561906 1.187387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407701 0.000000 3 O 1.404683 2.648364 0.000000 4 C 4.849299 6.089953 4.573420 0.000000 5 C 4.059824 5.176592 4.034571 1.346875 0.000000 6 C 2.977347 3.935888 3.385365 2.468646 1.472706 7 C 4.060591 5.177438 4.035739 2.437537 2.831682 8 C 4.849665 6.090349 4.574004 1.457620 2.437537 9 H 5.796434 7.063370 5.382748 1.089362 2.134045 10 H 4.535870 5.554249 4.512267 2.129634 1.090425 11 H 4.537137 5.555686 4.514188 3.441055 3.921900 12 H 5.796995 7.063983 5.383653 2.184279 3.393731 13 C 2.977696 3.936321 3.385851 2.874583 2.526361 14 C 2.802086 3.363104 3.580258 4.219721 3.785053 15 H 2.673749 2.789793 3.798950 4.940325 4.250932 16 C 2.801714 3.362388 3.579749 3.673013 2.438036 17 H 3.462150 3.932164 4.104076 4.030776 2.687993 18 H 2.673945 2.789638 3.799054 4.609889 3.455483 19 H 3.462881 3.933416 4.105081 4.869513 4.661280 6 7 8 9 10 6 C 0.000000 7 C 2.526358 0.000000 8 C 2.874576 1.346874 0.000000 9 H 3.470184 3.393729 2.184279 0.000000 10 H 2.187645 3.921899 3.441057 2.492364 0.000000 11 H 3.499105 1.090426 2.129633 4.305406 5.011957 12 H 3.962487 2.134045 1.089362 2.459052 4.305410 13 C 1.488031 1.472705 2.468650 3.962495 3.499104 14 C 2.493287 2.438031 3.673016 5.306744 4.664791 15 H 2.805333 3.455483 4.609914 6.024673 4.961125 16 C 1.345903 3.785056 4.219717 4.569677 2.631243 17 H 2.135624 4.661302 4.869532 4.748297 2.418011 18 H 2.156060 4.250892 4.940278 5.565337 3.709852 19 H 3.490239 2.687976 4.030761 5.927908 5.613836 11 12 13 14 15 11 H 0.000000 12 H 2.492362 0.000000 13 C 2.187643 3.470187 0.000000 14 C 2.631233 4.569680 1.345901 0.000000 15 H 3.709826 5.565358 2.156067 1.081910 0.000000 16 C 4.664799 5.306737 2.493284 2.960301 2.752965 17 H 5.613865 5.927929 3.490242 4.041213 3.782804 18 H 4.961083 6.024615 2.805310 2.752979 2.164754 19 H 2.417992 4.748282 2.135616 1.081829 1.795269 16 17 18 19 16 C 0.000000 17 H 1.081829 0.000000 18 H 1.081914 1.795277 0.000000 19 H 4.041224 5.121470 3.782835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830663 0.6602677 0.6333076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7461908436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000361 0.000000 0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742981677581E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002874013 0.000000174 -0.004053881 2 8 0.000535336 -0.000001618 -0.000716801 3 8 0.001537441 -0.000003565 -0.001981174 4 6 0.000096252 -0.000007138 -0.000505234 5 6 -0.000269601 -0.000006020 0.000205063 6 6 -0.000675254 -0.000024135 0.000976472 7 6 -0.000269835 0.000006462 0.000204135 8 6 0.000096229 0.000006614 -0.000506015 9 1 0.000038379 0.000001772 -0.000092865 10 1 -0.000019558 0.000000058 0.000015134 11 1 -0.000019588 -0.000000022 0.000014970 12 1 0.000038397 -0.000001886 -0.000093005 13 6 -0.000675507 0.000025718 0.000976610 14 6 -0.001388896 -0.000105436 0.002328622 15 1 -0.000107918 -0.000044467 0.000153212 16 6 -0.001388751 0.000108476 0.002327421 17 1 -0.000146637 0.000022873 0.000297061 18 1 -0.000107880 0.000044659 0.000153038 19 1 -0.000146623 -0.000022519 0.000297237 ------------------------------------------------------------------- Cartesian Forces: Max 0.004053881 RMS 0.000940318 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157142 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.90841 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.905186 -0.000158 -0.515758 2 8 0 3.118748 0.000148 0.196742 3 8 0 1.413531 -0.001535 -1.831202 4 6 0 -2.894348 -0.729566 -0.451350 5 6 0 -1.863138 -1.416019 0.077222 6 6 0 -0.719381 -0.743469 0.716424 7 6 0 -1.864132 1.415816 0.075878 8 6 0 -2.894893 0.728139 -0.451976 9 1 0 -3.749372 -1.230709 -0.903544 10 1 0 -1.840217 -2.506133 0.066333 11 1 0 -1.842025 2.505937 0.064039 12 1 0 -3.750345 1.228253 -0.904499 13 6 0 -0.719779 0.744679 0.715497 14 6 0 0.271667 1.480624 1.250468 15 1 0 1.101540 1.080453 1.817520 16 6 0 0.272251 -1.478210 1.252707 17 1 0 0.290257 -2.558993 1.212193 18 1 0 1.101672 -1.076865 1.819597 19 1 0 0.289077 2.561364 1.208568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407262 0.000000 3 O 1.404322 2.649589 0.000000 4 C 4.855071 6.091783 4.581685 0.000000 5 C 4.068974 5.180636 4.047147 1.346848 0.000000 6 C 2.993181 3.943889 3.404434 2.468678 1.472781 7 C 4.069739 5.181488 4.048322 2.437618 2.831836 8 C 4.855435 6.092182 4.582271 1.457705 2.437618 9 H 5.799884 7.063760 5.387669 1.089353 2.134038 10 H 4.543873 5.557857 4.523330 2.129642 1.090409 11 H 4.545137 5.559303 4.525262 3.441147 3.922035 12 H 5.800444 7.064376 5.388578 2.184292 3.393745 13 C 2.993528 3.944327 3.404925 2.874662 2.526515 14 C 2.825006 3.377576 3.605182 4.219570 3.784764 15 H 2.694022 2.804124 3.818535 4.938731 4.248568 16 C 2.824639 3.376855 3.604661 3.673095 2.438343 17 H 3.484458 3.947240 4.130931 4.031859 2.689174 18 H 2.694219 2.803963 3.818628 4.609338 3.455574 19 H 3.485183 3.948500 4.131954 4.870292 4.661711 6 7 8 9 10 6 C 0.000000 7 C 2.526513 0.000000 8 C 2.874655 1.346848 0.000000 9 H 3.470237 3.393744 2.184292 0.000000 10 H 2.187665 3.922034 3.441148 2.492436 0.000000 11 H 3.499224 1.090409 2.129641 4.305429 5.012071 12 H 3.962553 2.134038 1.089353 2.458963 4.305432 13 C 1.488148 1.472780 2.468682 3.962561 3.499224 14 C 2.492783 2.438339 3.673099 5.306585 4.664382 15 H 2.802652 3.455574 4.609362 6.023040 4.958245 16 C 1.345652 3.784765 4.219564 4.569915 2.631849 17 H 2.135716 4.661728 4.870305 4.749661 2.419650 18 H 2.155082 4.248530 4.938686 5.565230 3.710990 19 H 3.490145 2.689158 4.031847 5.928735 5.614099 11 12 13 14 15 11 H 0.000000 12 H 2.492434 0.000000 13 C 2.187662 3.470240 0.000000 14 C 2.631838 4.569918 1.345650 0.000000 15 H 3.710966 5.565251 2.155087 1.081838 0.000000 16 C 4.664389 5.306577 2.492780 2.958835 2.748362 17 H 5.614125 5.928750 3.490147 4.039841 3.777588 18 H 4.958206 6.022984 2.802631 2.748375 2.157320 19 H 2.419631 4.749649 2.135709 1.081692 1.795554 16 17 18 19 16 C 0.000000 17 H 1.081692 0.000000 18 H 1.081842 1.795561 0.000000 19 H 4.039850 5.120358 3.777615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708202 0.6571951 0.6321283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4373405162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000348 0.000000 0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783740534945E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-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 16 0.002466684 0.000000547 -0.003606131 2 8 0.000502198 -0.000001733 -0.000736934 3 8 0.001557815 -0.000003544 -0.001866561 4 6 0.000115592 -0.000007890 -0.000496898 5 6 -0.000269846 -0.000005031 0.000233663 6 6 -0.000661482 -0.000018926 0.000957094 7 6 -0.000270083 0.000005504 0.000232807 8 6 0.000115544 0.000007417 -0.000497614 9 1 0.000040730 0.000001925 -0.000091236 10 1 -0.000021440 -0.000000012 0.000021356 11 1 -0.000021470 0.000000054 0.000021205 12 1 0.000040745 -0.000002032 -0.000091363 13 6 -0.000661744 0.000020463 0.000957254 14 6 -0.001241621 -0.000119968 0.002081900 15 1 -0.000100226 -0.000040988 0.000144593 16 6 -0.001241306 0.000122732 0.002080621 17 1 -0.000124950 0.000021390 0.000255825 18 1 -0.000100179 0.000041172 0.000144418 19 1 -0.000124962 -0.000021080 0.000256001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606131 RMS 0.000851261 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901661 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.15269 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.911239 -0.000156 -0.524813 2 8 0 3.121358 0.000138 0.192832 3 8 0 1.421820 -0.001554 -1.840801 4 6 0 -2.893502 -0.729606 -0.454838 5 6 0 -1.865035 -1.416101 0.078951 6 6 0 -0.724007 -0.743506 0.723085 7 6 0 -1.866030 1.415902 0.077601 8 6 0 -2.894048 0.728175 -0.455469 9 1 0 -3.746269 -1.230670 -0.911343 10 1 0 -1.842101 -2.506202 0.068343 11 1 0 -1.843912 2.506009 0.066038 12 1 0 -3.747242 1.228206 -0.912308 13 6 0 -0.724407 0.744727 0.722159 14 6 0 0.263387 1.479794 1.264497 15 1 0 1.093671 1.076818 1.828842 16 6 0 0.263974 -1.477362 1.266726 17 1 0 0.280612 -2.558245 1.232204 18 1 0 1.093808 -1.073216 1.830903 19 1 0 0.279430 2.560642 1.228592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406913 0.000000 3 O 1.404050 2.650302 0.000000 4 C 4.860301 6.093484 4.590529 0.000000 5 C 4.077949 5.184864 4.060764 1.346830 0.000000 6 C 3.009043 3.952343 3.424702 2.468685 1.472833 7 C 4.078711 5.185722 4.061946 2.437703 2.832004 8 C 4.860664 6.093886 4.591118 1.457781 2.437703 9 H 5.802669 7.063880 5.392936 1.089345 2.134036 10 H 4.551885 5.561760 4.535557 2.129661 1.090393 11 H 4.553145 5.563217 4.537501 3.441243 3.922189 12 H 5.803226 7.064500 5.393849 2.184302 3.393768 13 C 3.009389 3.952786 3.425200 2.874709 2.526643 14 C 2.847332 3.392027 3.630322 4.219421 3.784430 15 H 2.714403 2.819093 3.838861 4.937197 4.246258 16 C 2.846969 3.391298 3.629785 3.673224 2.438696 17 H 3.505691 3.961750 4.157209 4.032993 2.690406 18 H 2.714599 2.818923 3.838941 4.608831 3.455670 19 H 3.506411 3.963021 4.158254 4.871054 4.662069 6 7 8 9 10 6 C 0.000000 7 C 2.526640 0.000000 8 C 2.874702 1.346830 0.000000 9 H 3.470266 3.393767 2.184303 0.000000 10 H 2.187674 3.922188 3.441245 2.492512 0.000000 11 H 3.499322 1.090393 2.129659 4.305463 5.012212 12 H 3.962588 2.134036 1.089345 2.458876 4.305466 13 C 1.488234 1.472832 2.468688 3.962596 3.499322 14 C 2.492216 2.438693 3.673229 5.306434 4.663907 15 H 2.800042 3.455670 4.608854 6.021473 4.955416 16 C 1.345435 3.784430 4.219413 4.570217 2.632524 17 H 2.135823 4.662084 4.871064 4.751106 2.421403 18 H 2.154164 4.246224 4.937155 5.565164 3.712092 19 H 3.489960 2.690392 4.032983 5.929555 5.614265 11 12 13 14 15 11 H 0.000000 12 H 2.492510 0.000000 13 C 2.187671 3.470269 0.000000 14 C 2.632514 4.570221 1.345434 0.000000 15 H 3.712070 5.565183 2.154169 1.081780 0.000000 16 C 4.663913 5.306424 2.492214 2.957157 2.743758 17 H 5.614287 5.929566 3.489962 4.038206 3.772364 18 H 4.955381 6.021421 2.800024 2.743770 2.150035 19 H 2.421384 4.751097 2.135816 1.081563 1.795835 16 17 18 19 16 C 0.000000 17 H 1.081563 0.000000 18 H 1.081783 1.795840 0.000000 19 H 4.038213 5.118889 3.772388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7586787 0.6541213 0.6309479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1282221645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000337 0.000000 0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820927891107E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002120124 0.000000896 -0.003216584 2 8 0.000468760 -0.000001826 -0.000738444 3 8 0.001556090 -0.000003526 -0.001753665 4 6 0.000130836 -0.000008775 -0.000482115 5 6 -0.000267915 -0.000002840 0.000254510 6 6 -0.000639510 -0.000014940 0.000927397 7 6 -0.000268147 0.000003331 0.000253722 8 6 0.000130773 0.000008354 -0.000482769 9 1 0.000042416 0.000002060 -0.000088389 10 1 -0.000022972 0.000000071 0.000026286 11 1 -0.000023000 -0.000000027 0.000026147 12 1 0.000042428 -0.000002160 -0.000088504 13 6 -0.000639780 0.000016421 0.000927574 14 6 -0.001114781 -0.000118178 0.001862059 15 1 -0.000092606 -0.000036153 0.000135249 16 6 -0.001114321 0.000120692 0.001860741 17 1 -0.000107906 0.000018912 0.000220769 18 1 -0.000092549 0.000036329 0.000135074 19 1 -0.000107940 -0.000018640 0.000220941 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216584 RMS 0.000772978 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 = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746342 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.39698 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.916941 -0.000153 -0.533655 2 8 0 3.124007 0.000127 0.188593 3 8 0 1.430811 -0.001574 -1.850658 4 6 0 -2.892494 -0.729641 -0.458522 5 6 0 -1.867062 -1.416184 0.080982 6 6 0 -0.728857 -0.743533 0.730113 7 6 0 -1.868060 1.415988 0.079627 8 6 0 -2.893041 0.728207 -0.459158 9 1 0 -3.742833 -1.230634 -0.919599 10 1 0 -1.844265 -2.506278 0.070935 11 1 0 -1.846079 2.506090 0.068617 12 1 0 -3.743806 1.228160 -0.920575 13 6 0 -0.729259 0.744764 0.729189 14 6 0 0.255237 1.478941 1.278225 15 1 0 1.085696 1.073379 1.840363 16 6 0 0.255828 -1.476490 1.280444 17 1 0 0.271430 -2.557423 1.251123 18 1 0 1.085838 -1.069762 1.842408 19 1 0 0.270244 2.559844 1.247527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406646 0.000000 3 O 1.403859 2.650559 0.000000 4 C 4.865024 6.095048 4.599901 0.000000 5 C 4.086759 5.189247 4.075331 1.346818 0.000000 6 C 3.024891 3.961166 3.446019 2.468679 1.472869 7 C 4.087517 5.190113 4.076522 2.437785 2.832173 8 C 4.865386 6.095453 4.600494 1.457849 2.437785 9 H 5.804831 7.063735 5.398523 1.089339 2.134035 10 H 4.559919 5.565936 4.548866 2.129682 1.090378 11 H 4.561173 5.567405 4.550825 3.441339 3.922349 12 H 5.805386 7.064359 5.399441 2.184310 3.393795 13 C 3.025236 3.961614 3.446525 2.874738 2.526750 14 C 2.869127 3.406469 3.655655 4.219282 3.784084 15 H 2.734850 2.834595 3.859828 4.935763 4.244070 16 C 2.868766 3.405729 3.655101 3.673380 2.439058 17 H 3.526013 3.975830 4.183010 4.034116 2.691618 18 H 2.735044 2.834413 3.859892 4.608372 3.455756 19 H 3.526727 3.977116 4.184080 4.871779 4.662371 6 7 8 9 10 6 C 0.000000 7 C 2.526747 0.000000 8 C 2.874731 1.346817 0.000000 9 H 3.470284 3.393794 2.184311 0.000000 10 H 2.187675 3.922348 3.441340 2.492585 0.000000 11 H 3.499401 1.090378 2.129681 4.305502 5.012368 12 H 3.962608 2.134035 1.089339 2.458795 4.305505 13 C 1.488297 1.472868 2.468683 3.962616 3.499401 14 C 2.491638 2.439056 3.673385 5.306297 4.663414 15 H 2.797575 3.455756 4.608393 6.020013 4.952726 16 C 1.345248 3.784084 4.219275 4.570549 2.633204 17 H 2.135936 4.662383 4.871787 4.752548 2.423144 18 H 2.153309 4.244039 4.935724 5.565126 3.713112 19 H 3.489730 2.691606 4.034109 5.930341 5.614366 11 12 13 14 15 11 H 0.000000 12 H 2.492583 0.000000 13 C 2.187672 3.470286 0.000000 14 C 2.633195 4.570553 1.345247 0.000000 15 H 3.713092 5.565144 2.153313 1.081731 0.000000 16 C 4.663419 5.306288 2.491636 2.955432 2.739348 17 H 5.614386 5.930349 3.489732 4.036487 3.767354 18 H 4.952695 6.019965 2.797559 2.739359 2.143142 19 H 2.423126 4.752541 2.135930 1.081443 1.796105 16 17 18 19 16 C 0.000000 17 H 1.081443 0.000000 18 H 1.081734 1.796110 0.000000 19 H 4.036494 5.117268 3.767375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466400 0.6510545 0.6297631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8189789808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000328 0.000000 0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854944684943E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001830484 0.000001215 -0.002882117 2 8 0.000434626 -0.000001902 -0.000723965 3 8 0.001535563 -0.000003506 -0.001643612 4 6 0.000141507 -0.000009688 -0.000461349 5 6 -0.000263569 -0.000000059 0.000267070 6 6 -0.000611993 -0.000011897 0.000889633 7 6 -0.000263796 0.000000556 0.000266358 8 6 0.000141439 0.000009316 -0.000461956 9 1 0.000043361 0.000002172 -0.000084464 10 1 -0.000024013 0.000000274 0.000029745 11 1 -0.000024038 -0.000000227 0.000029618 12 1 0.000043373 -0.000002265 -0.000084568 13 6 -0.000612270 0.000013313 0.000889831 14 6 -0.001005791 -0.000107436 0.001668407 15 1 -0.000085385 -0.000030873 0.000125898 16 6 -0.001005213 0.000109724 0.001667074 17 1 -0.000094456 0.000016080 0.000191249 18 1 -0.000085320 0.000031042 0.000125728 19 1 -0.000094509 -0.000015841 0.000191420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882117 RMS 0.000704367 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002713202 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 4.64128 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.922332 -0.000149 -0.542310 2 8 0 3.126668 0.000115 0.184101 3 8 0 1.440428 -0.001596 -1.860736 4 6 0 -2.891344 -0.729673 -0.462352 5 6 0 -1.869203 -1.416262 0.083281 6 6 0 -0.733881 -0.743551 0.737441 7 6 0 -1.870203 1.416070 0.081920 8 6 0 -2.891890 0.728236 -0.462992 9 1 0 -3.739105 -1.230602 -0.928205 10 1 0 -1.846684 -2.506356 0.074043 11 1 0 -1.848501 2.506172 0.071713 12 1 0 -3.740079 1.228119 -0.929192 13 6 0 -0.734287 0.744794 0.736518 14 6 0 0.247196 1.478120 1.291656 15 1 0 1.077648 1.070209 1.852020 16 6 0 0.247791 -1.475650 1.293863 17 1 0 0.262598 -2.556597 1.269045 18 1 0 1.077797 -1.066576 1.854047 19 1 0 0.261406 2.559042 1.265465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406449 0.000000 3 O 1.403738 2.650428 0.000000 4 C 4.869299 6.096471 4.609752 0.000000 5 C 4.095421 5.193748 4.090738 1.346808 0.000000 6 C 3.040703 3.970273 3.468233 2.468671 1.472895 7 C 4.096176 5.194622 4.091939 2.437862 2.832333 8 C 4.869658 6.096879 4.610350 1.457908 2.437862 9 H 5.806445 7.063337 5.404408 1.089335 2.134036 10 H 4.567981 5.570345 4.563145 2.129703 1.090366 11 H 4.569229 5.571828 4.565119 3.441429 3.922506 12 H 5.806997 7.063967 5.405333 2.184317 3.393822 13 C 3.041046 3.970728 3.468748 2.874758 2.526839 14 C 2.890466 3.420898 3.681160 4.219161 3.783749 15 H 2.755354 2.850533 3.881357 4.934449 4.242040 16 C 2.890108 3.420145 3.680586 3.673546 2.439406 17 H 3.545582 3.989583 4.208425 4.035187 2.692764 18 H 2.755546 2.850338 3.881404 4.607958 3.455821 19 H 3.546291 3.990888 4.209524 4.872455 4.662627 6 7 8 9 10 6 C 0.000000 7 C 2.526836 0.000000 8 C 2.874752 1.346808 0.000000 9 H 3.470298 3.393821 2.184317 0.000000 10 H 2.187672 3.922505 3.441430 2.492650 0.000000 11 H 3.499467 1.090366 2.129702 4.305543 5.012529 12 H 3.962621 2.134036 1.089334 2.458721 4.305546 13 C 1.488345 1.472894 2.468674 3.962629 3.499468 14 C 2.491082 2.439403 3.673551 5.306181 4.662935 15 H 2.795291 3.455821 4.607978 6.018679 4.950226 16 C 1.345086 3.783748 4.219153 4.570884 2.633846 17 H 2.136050 4.662638 4.872461 4.753925 2.424795 18 H 2.152518 4.242013 4.934413 5.565103 3.714023 19 H 3.489488 2.692753 4.035182 5.931077 5.614426 11 12 13 14 15 11 H 0.000000 12 H 2.492648 0.000000 13 C 2.187669 3.470300 0.000000 14 C 2.633837 4.570889 1.345085 0.000000 15 H 3.714005 5.565120 2.152521 1.081688 0.000000 16 C 4.662939 5.306171 2.491080 2.953771 2.735252 17 H 5.614443 5.931083 3.489490 4.034809 3.762697 18 H 4.950199 6.018635 2.795278 2.735263 2.136787 19 H 2.424778 4.753920 2.136044 1.081332 1.796363 16 17 18 19 16 C 0.000000 17 H 1.081333 0.000000 18 H 1.081691 1.796367 0.000000 19 H 4.034815 5.115640 3.762716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347073 0.6480002 0.6285706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5098291976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000321 0.000000 0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886142349873E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001592369 0.000001505 -0.002597871 2 8 0.000399733 -0.000001961 -0.000696406 3 8 0.001499778 -0.000003487 -0.001537463 4 6 0.000147531 -0.000010542 -0.000435529 5 6 -0.000256813 0.000002812 0.000271689 6 6 -0.000581091 -0.000009602 0.000846037 7 6 -0.000257032 -0.000002318 0.000271047 8 6 0.000147458 0.000010217 -0.000436084 9 1 0.000043547 0.000002260 -0.000079665 10 1 -0.000024501 0.000000545 0.000031734 11 1 -0.000024525 -0.000000497 0.000031620 12 1 0.000043558 -0.000002344 -0.000079760 13 6 -0.000581372 0.000010948 0.000846249 14 6 -0.000912159 -0.000093001 0.001499300 15 1 -0.000078773 -0.000025771 0.000116999 16 6 -0.000911484 0.000095091 0.001497963 17 1 -0.000083727 0.000013316 0.000166570 18 1 -0.000078700 0.000025932 0.000116831 19 1 -0.000083796 -0.000013105 0.000166738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597871 RMS 0.000644221 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 = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804978 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 4.88559 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.927463 -0.000143 -0.550814 2 8 0 3.129314 0.000101 0.179438 3 8 0 1.450592 -0.001620 -1.871001 4 6 0 -2.890074 -0.729700 -0.466270 5 6 0 -1.871438 -1.416332 0.085804 6 6 0 -0.739042 -0.743563 0.744999 7 6 0 -1.872440 1.416146 0.084437 8 6 0 -2.890622 0.728260 -0.466915 9 1 0 -3.735139 -1.230574 -0.937047 10 1 0 -1.849321 -2.506431 0.077575 11 1 0 -1.851141 2.506253 0.075233 12 1 0 -3.736113 1.228082 -0.938045 13 6 0 -0.739450 0.744818 0.744079 14 6 0 0.239238 1.477362 1.304809 15 1 0 1.069539 1.067339 1.863780 16 6 0 0.239840 -1.474874 1.307004 17 1 0 0.254023 -2.555810 1.286081 18 1 0 1.069696 -1.063690 1.865788 19 1 0 0.252823 2.558279 1.282518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406312 0.000000 3 O 1.403674 2.649984 0.000000 4 C 4.873199 6.097753 4.620038 0.000000 5 C 4.103965 5.198325 4.106870 1.346800 0.000000 6 C 3.056477 3.979582 3.491193 2.468665 1.472915 7 C 4.104715 5.199207 4.108082 2.437932 2.832478 8 C 4.873556 6.098165 4.620640 1.457960 2.437931 9 H 5.807599 7.062707 5.410582 1.089330 2.134037 10 H 4.576074 5.574934 4.578258 2.129720 1.090355 11 H 4.577314 5.576431 4.580250 3.441511 3.922652 12 H 5.808148 7.063342 5.411514 2.184322 3.393848 13 C 3.056818 3.980045 3.491718 2.874775 2.526913 14 C 2.911437 3.435302 3.706823 4.219057 3.783437 15 H 2.775935 2.866824 3.903391 4.933257 4.240185 16 C 2.911080 3.434533 3.706226 3.673710 2.439723 17 H 3.564550 4.003079 4.233536 4.036181 2.693819 18 H 2.776124 2.866611 3.903417 4.607584 3.455860 19 H 3.565256 4.004405 4.234668 4.873075 4.662847 6 7 8 9 10 6 C 0.000000 7 C 2.526910 0.000000 8 C 2.874769 1.346800 0.000000 9 H 3.470311 3.393847 2.184322 0.000000 10 H 2.187665 3.922651 3.441512 2.492706 0.000000 11 H 3.499522 1.090354 2.129719 4.305582 5.012685 12 H 3.962633 2.134037 1.089330 2.458656 4.305584 13 C 1.488381 1.472914 2.468668 3.962640 3.499523 14 C 2.490568 2.439721 3.673715 5.306083 4.662488 15 H 2.793206 3.455860 4.607601 6.017472 4.947939 16 C 1.344944 3.783436 4.219049 4.571204 2.634426 17 H 2.136161 4.662856 4.873079 4.755204 2.426310 18 H 2.151786 4.240161 4.933225 5.565086 3.714817 19 H 3.489252 2.693809 4.036177 5.931755 5.614462 11 12 13 14 15 11 H 0.000000 12 H 2.492704 0.000000 13 C 2.187662 3.470313 0.000000 14 C 2.634418 4.571209 1.344942 0.000000 15 H 3.714801 5.565101 2.151788 1.081650 0.000000 16 C 4.662492 5.306073 2.490567 2.952237 2.731528 17 H 5.614477 5.931758 3.489254 4.033243 3.758458 18 H 4.947916 6.017433 2.793195 2.731539 2.131030 19 H 2.426295 4.755200 2.136156 1.081231 1.796606 16 17 18 19 16 C 0.000000 17 H 1.081232 0.000000 18 H 1.081653 1.796609 0.000000 19 H 4.033247 5.114090 3.758476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7228859 0.6449605 0.6273677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2010027435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000316 0.000000 0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914825402953E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001399447 0.000001773 -0.002357975 2 8 0.000364341 -0.000002008 -0.000658769 3 8 0.001452325 -0.000003471 -0.001436187 4 6 0.000149155 -0.000011240 -0.000405875 5 6 -0.000247837 0.000005431 0.000269393 6 6 -0.000548477 -0.000007900 0.000798666 7 6 -0.000248051 -0.000004947 0.000268822 8 6 0.000149081 0.000010959 -0.000406383 9 1 0.000043008 0.000002318 -0.000074236 10 1 -0.000024446 0.000000834 0.000032401 11 1 -0.000024469 -0.000000786 0.000032298 12 1 0.000043020 -0.000002395 -0.000074323 13 6 -0.000548761 0.000009177 0.000798896 14 6 -0.000831630 -0.000078136 0.001352473 15 1 -0.000072865 -0.000021198 0.000108795 16 6 -0.000830876 0.000080049 0.001351137 17 1 -0.000075049 0.000010851 0.000146036 18 1 -0.000072787 0.000021352 0.000108631 19 1 -0.000075129 -0.000010664 0.000146201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357975 RMS 0.000591377 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 = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002997033 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.12990 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.932392 -0.000136 -0.559209 2 8 0 3.131916 0.000086 0.174687 3 8 0 1.461226 -0.001646 -1.881423 4 6 0 -2.888716 -0.729724 -0.470222 5 6 0 -1.873747 -1.416394 0.088501 6 6 0 -0.744303 -0.743571 0.752725 7 6 0 -1.874751 1.416212 0.087128 8 6 0 -2.889264 0.728281 -0.470872 9 1 0 -3.730994 -1.230549 -0.946010 10 1 0 -1.852130 -2.506502 0.081428 11 1 0 -1.853953 2.506329 0.079074 12 1 0 -3.731967 1.228049 -0.947018 13 6 0 -0.744715 0.744837 0.751807 14 6 0 0.231341 1.476682 1.317714 15 1 0 1.061366 1.064768 1.875636 16 6 0 0.231950 -1.474175 1.319895 17 1 0 0.245631 -2.555085 1.302350 18 1 0 1.061533 -1.061102 1.877625 19 1 0 0.244420 2.557576 1.298806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406223 0.000000 3 O 1.403655 2.649301 0.000000 4 C 4.876812 6.098897 4.630721 0.000000 5 C 4.112421 5.202933 4.123610 1.346792 0.000000 6 C 3.072224 3.989014 3.514762 2.468662 1.472931 7 C 4.113165 5.203826 4.124835 2.437992 2.832607 8 C 4.877167 6.099313 4.631330 1.458006 2.437992 9 H 5.808396 7.061867 5.417042 1.089327 2.134038 10 H 4.584200 5.579641 4.594063 2.129734 1.090345 11 H 4.585431 5.581155 4.596075 3.441584 3.922784 12 H 5.808941 7.062508 5.417981 2.184326 3.393871 13 C 3.072563 3.989485 3.515297 2.874791 2.526976 14 C 2.932133 3.449664 3.732633 4.218969 3.783153 15 H 2.796637 2.883393 3.925891 4.932180 4.238503 16 C 2.931778 3.448877 3.732010 3.673865 2.440006 17 H 3.583061 4.016362 4.258419 4.037088 2.694774 18 H 2.796820 2.883159 3.925894 4.607240 3.455873 19 H 3.583763 4.017715 4.259589 4.873638 4.663037 6 7 8 9 10 6 C 0.000000 7 C 2.526973 0.000000 8 C 2.874786 1.346792 0.000000 9 H 3.470327 3.393871 2.184327 0.000000 10 H 2.187657 3.922783 3.441585 2.492752 0.000000 11 H 3.499568 1.090345 2.129733 4.305617 5.012832 12 H 3.962644 2.134038 1.089326 2.458598 4.305619 13 C 1.488409 1.472930 2.468665 3.962650 3.499569 14 C 2.490104 2.440005 3.673869 5.306001 4.662082 15 H 2.791319 3.455873 4.607255 6.016384 4.945868 16 C 1.344818 3.783152 4.218961 4.571499 2.634936 17 H 2.136268 4.663045 4.873641 4.756371 2.427676 18 H 2.151109 4.238482 4.932152 5.565064 3.715499 19 H 3.489033 2.694766 4.037085 5.932370 5.614483 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 C 2.187654 3.470328 0.000000 14 C 2.634929 4.571504 1.344817 0.000000 15 H 3.715484 5.565077 2.151111 1.081616 0.000000 16 C 4.662085 5.305992 2.490103 2.950858 2.728188 17 H 5.614496 5.932373 3.489035 4.031821 3.754652 18 H 4.945847 6.016350 2.791310 2.728199 2.125871 19 H 2.427662 4.756368 2.136263 1.081139 1.796833 16 17 18 19 16 C 0.000000 17 H 1.081139 0.000000 18 H 1.081618 1.796836 0.000000 19 H 4.031825 5.112662 3.754669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7111814 0.6419352 0.6261517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8926921250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000314 0.000000 0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941257569173E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001244977 0.000002020 -0.002156140 2 8 0.000328929 -0.000002048 -0.000614050 3 8 0.001396721 -0.000003460 -0.001340599 4 6 0.000146897 -0.000011712 -0.000373745 5 6 -0.000237016 0.000007608 0.000261609 6 6 -0.000515395 -0.000006674 0.000749387 7 6 -0.000237226 -0.000007139 0.000261104 8 6 0.000146822 0.000011471 -0.000374208 9 1 0.000041830 0.000002345 -0.000068432 10 1 -0.000023908 0.000001098 0.000031980 11 1 -0.000023932 -0.000001051 0.000031889 12 1 0.000041842 -0.000002415 -0.000068510 13 6 -0.000515681 0.000007881 0.000749632 14 6 -0.000762228 -0.000064552 0.001225348 15 1 -0.000067677 -0.000017290 0.000101379 16 6 -0.000761414 0.000066312 0.001224015 17 1 -0.000067928 0.000008773 0.000128980 18 1 -0.000067594 0.000017437 0.000101219 19 1 -0.000068018 -0.000008606 0.000129143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156140 RMS 0.000544796 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 45 Maximum DWI gradient std dev = 0.003248270 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 5.37422 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.937175 -0.000127 -0.567540 2 8 0 3.134447 0.000069 0.169923 3 8 0 1.472262 -0.001674 -1.891980 4 6 0 -2.887298 -0.729745 -0.474154 5 6 0 -1.876109 -1.416447 0.091323 6 6 0 -0.749639 -0.743576 0.760560 7 6 0 -1.877115 1.416270 0.089945 8 6 0 -2.887847 0.728300 -0.474809 9 1 0 -3.726728 -1.230528 -0.954986 10 1 0 -1.855064 -2.506565 0.085498 11 1 0 -1.856890 2.506398 0.083133 12 1 0 -3.727702 1.228019 -0.956005 13 6 0 -0.750053 0.744854 0.759645 14 6 0 0.223482 1.476081 1.330405 15 1 0 1.053116 1.062478 1.887596 16 6 0 0.224100 -1.473555 1.332572 17 1 0 0.237364 -2.554429 1.317970 18 1 0 1.053294 -1.058796 1.889563 19 1 0 0.236141 2.556943 1.314447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406169 0.000000 3 O 1.403669 2.648453 0.000000 4 C 4.880226 6.099909 4.641775 0.000000 5 C 4.120825 5.207530 4.140852 1.346785 0.000000 6 C 3.087966 3.998498 3.538817 2.468663 1.472945 7 C 4.121563 5.208434 4.142091 2.438044 2.832718 8 C 4.880578 6.100330 4.642390 1.458046 2.438044 9 H 5.808941 7.060844 5.423793 1.089323 2.134038 10 H 4.592360 5.584404 4.610422 2.129744 1.090337 11 H 4.593580 5.585935 4.612456 3.441647 3.922901 12 H 5.809482 7.061491 5.424741 2.184330 3.393890 13 C 3.088303 3.998978 3.539364 2.874808 2.527029 14 C 2.952648 3.463964 3.758587 4.218893 3.782899 15 H 2.817513 2.900181 3.948834 4.931206 4.236983 16 C 2.952295 3.463156 3.757935 3.674005 2.440253 17 H 3.601245 4.029463 4.283142 4.037907 2.695632 18 H 2.817691 2.899924 3.948811 4.606919 3.455862 19 H 3.601944 4.030845 4.284354 4.874145 4.663202 6 7 8 9 10 6 C 0.000000 7 C 2.527026 0.000000 8 C 2.874802 1.346784 0.000000 9 H 3.470343 3.393890 2.184330 0.000000 10 H 2.187648 3.922900 3.441647 2.492790 0.000000 11 H 3.499606 1.090337 2.129743 4.305648 5.012964 12 H 3.962655 2.134038 1.089323 2.458548 4.305649 13 C 1.488430 1.472945 2.468666 3.962661 3.499607 14 C 2.489692 2.440252 3.674009 5.305931 4.661718 15 H 2.789617 3.455861 4.606932 6.015402 4.944000 16 C 1.344706 3.782898 4.218887 4.571763 2.635379 17 H 2.136369 4.663209 4.874147 4.757422 2.428895 18 H 2.150483 4.236965 4.931182 5.565030 3.716077 19 H 3.488836 2.695625 4.037904 5.932925 5.614496 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 C 2.187646 3.470344 0.000000 14 C 2.635373 4.571767 1.344705 0.000000 15 H 3.716064 5.565042 2.150484 1.081583 0.000000 16 C 4.661721 5.305923 2.489691 2.949637 2.725213 17 H 5.614508 5.932927 3.488838 4.030554 3.751259 18 H 4.943983 6.015371 2.789611 2.725224 2.121275 19 H 2.428882 4.757419 2.136364 1.081053 1.797046 16 17 18 19 16 C 0.000000 17 H 1.081054 0.000000 18 H 1.081586 1.797048 0.000000 19 H 4.030557 5.111373 3.751275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6995984 0.6389226 0.6249200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5850307681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000313 0.000000 0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965669526761E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001122290 0.000002253 -0.001986168 2 8 0.000294092 -0.000002075 -0.000565111 3 8 0.001336256 -0.000003463 -0.001251312 4 6 0.000141457 -0.000011927 -0.000340496 5 6 -0.000224856 0.000009275 0.000249921 6 6 -0.000482760 -0.000005826 0.000699806 7 6 -0.000225063 -0.000008826 0.000249475 8 6 0.000141380 0.000011724 -0.000340914 9 1 0.000040126 0.000002342 -0.000062490 10 1 -0.000022985 0.000001308 0.000030743 11 1 -0.000023007 -0.000001262 0.000030665 12 1 0.000040139 -0.000002403 -0.000062560 13 6 -0.000483054 0.000006965 0.000700078 14 6 -0.000702255 -0.000052930 0.001115300 15 1 -0.000063167 -0.000014046 0.000094747 16 6 -0.000701400 0.000054552 0.001113984 17 1 -0.000062008 0.000007082 0.000114793 18 1 -0.000063080 0.000014189 0.000094587 19 1 -0.000062107 -0.000006932 0.000114955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986168 RMS 0.000503613 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003517097 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 5.61855 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.941869 -0.000117 -0.575848 2 8 0 3.136882 0.000051 0.165214 3 8 0 1.483637 -0.001705 -1.902652 4 6 0 -2.885853 -0.729764 -0.478019 5 6 0 -1.878505 -1.416491 0.094226 6 6 0 -0.755025 -0.743577 0.768455 7 6 0 -1.879515 1.416320 0.092843 8 6 0 -2.886402 0.728316 -0.478678 9 1 0 -3.722399 -1.230510 -0.963879 10 1 0 -1.858077 -2.506620 0.089688 11 1 0 -1.859907 2.506459 0.087312 12 1 0 -3.723374 1.227992 -0.964908 13 6 0 -0.755443 0.744868 0.767543 14 6 0 0.215640 1.475556 1.342918 15 1 0 1.044772 1.060443 1.899674 16 6 0 0.216267 -1.473011 1.345069 17 1 0 0.229175 -2.553843 1.333048 18 1 0 1.044961 -1.056743 1.901619 19 1 0 0.227939 2.556378 1.329547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406140 0.000000 3 O 1.403705 2.647507 0.000000 4 C 4.883529 6.100796 4.653180 0.000000 5 C 4.129210 5.212077 4.158502 1.346777 0.000000 6 C 3.103727 4.007970 3.563256 2.468667 1.472958 7 C 4.129941 5.212993 4.159758 2.438089 2.832812 8 C 4.883878 6.101223 4.653802 1.458081 2.438088 9 H 5.809335 7.059665 5.430844 1.089319 2.134038 10 H 4.600553 5.589161 4.627210 2.129750 1.090330 11 H 4.601761 5.590711 4.629269 3.441701 3.923001 12 H 5.809870 7.060321 5.431802 2.184333 3.393906 13 C 3.104061 4.008460 3.563817 2.874824 2.527073 14 C 2.973069 3.478183 3.784685 4.218827 3.782673 15 H 2.838623 2.917140 3.972209 4.930322 4.235610 16 C 2.972716 3.477350 3.784000 3.674128 2.440466 17 H 3.619216 4.042397 4.307765 4.038642 2.696399 18 H 2.838793 2.916856 3.972156 4.606614 3.455828 19 H 3.619911 4.043814 4.309023 4.874600 4.663348 6 7 8 9 10 6 C 0.000000 7 C 2.527071 0.000000 8 C 2.874819 1.346777 0.000000 9 H 3.470360 3.393906 2.184333 0.000000 10 H 2.187640 3.923000 3.441701 2.492821 0.000000 11 H 3.499637 1.090329 2.129749 4.305673 5.013080 12 H 3.962667 2.134038 1.089319 2.458503 4.305675 13 C 1.488446 1.472958 2.468669 3.962672 3.499638 14 C 2.489327 2.440464 3.674131 5.305870 4.661396 15 H 2.788084 3.455827 4.606625 6.014509 4.942319 16 C 1.344606 3.782672 4.218821 4.571995 2.635760 17 H 2.136463 4.663355 4.874602 4.758363 2.429978 18 H 2.149903 4.235595 4.930301 5.564980 3.716566 19 H 3.488660 2.696392 4.038640 5.933422 5.614505 11 12 13 14 15 11 H 0.000000 12 H 2.492820 0.000000 13 C 2.187637 3.470361 0.000000 14 C 2.635754 4.571999 1.344605 0.000000 15 H 3.716555 5.564990 2.149903 1.081553 0.000000 16 C 4.661399 5.305863 2.489327 2.948568 2.722572 17 H 5.614515 5.933424 3.488663 4.029434 3.748243 18 H 4.942305 6.014483 2.788079 2.722583 2.117186 19 H 2.429967 4.758361 2.136459 1.080975 1.797243 16 17 18 19 16 C 0.000000 17 H 1.080976 0.000000 18 H 1.081555 1.797245 0.000000 19 H 4.029437 5.110223 3.748258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881407 0.6359196 0.6236697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2780980790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000314 0.000000 0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988266403971E-02 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-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 16 0.001025098 0.000002473 -0.001842303 2 8 0.000260501 -0.000002113 -0.000514534 3 8 0.001273872 -0.000003460 -0.001168764 4 6 0.000133572 -0.000011866 -0.000307311 5 6 -0.000211856 0.000010441 0.000235771 6 6 -0.000451292 -0.000005249 0.000651316 7 6 -0.000212067 -0.000010012 0.000235396 8 6 0.000133499 0.000011696 -0.000307689 9 1 0.000038037 0.000002305 -0.000056628 10 1 -0.000021792 0.000001449 0.000028969 11 1 -0.000021815 -0.000001405 0.000028898 12 1 0.000038047 -0.000002362 -0.000056689 13 6 -0.000451578 0.000006325 0.000651583 14 6 -0.000650249 -0.000043346 0.001019863 15 1 -0.000059269 -0.000011398 0.000088840 16 6 -0.000649353 0.000044853 0.001018537 17 1 -0.000057038 0.000005734 0.000102950 18 1 -0.000059178 0.000011532 0.000088685 19 1 -0.000057140 -0.000005597 0.000103109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842303 RMS 0.000467122 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 = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770915 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 5.86287 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.946521 -0.000105 -0.584170 2 8 0 3.139201 0.000031 0.160618 3 8 0 1.495302 -0.001738 -1.913426 4 6 0 -2.884408 -0.729780 -0.481777 5 6 0 -1.880921 -1.416528 0.097171 6 6 0 -0.760443 -0.743577 0.776369 7 6 0 -1.881933 1.416362 0.095783 8 6 0 -2.884958 0.728331 -0.482440 9 1 0 -3.718062 -1.230495 -0.972607 10 1 0 -1.861128 -2.506667 0.093915 11 1 0 -1.862962 2.506512 0.091528 12 1 0 -3.719036 1.227968 -0.973646 13 6 0 -0.760865 0.744881 0.775460 14 6 0 0.207796 1.475100 1.355282 15 1 0 1.036314 1.058634 1.911887 16 6 0 0.208434 -1.472537 1.357416 17 1 0 0.221028 -2.553322 1.347677 18 1 0 1.036516 -1.054916 1.913809 19 1 0 0.219776 2.555879 1.344200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406127 0.000000 3 O 1.403754 2.646519 0.000000 4 C 4.886797 6.101570 4.664925 0.000000 5 C 4.137607 5.216540 4.176484 1.346769 0.000000 6 C 3.119531 4.017378 3.587995 2.468673 1.472971 7 C 4.138330 5.217469 4.177757 2.438126 2.832891 8 C 4.887142 6.102002 4.665555 1.458111 2.438126 9 H 5.809668 7.058360 5.438212 1.089315 2.134038 10 H 4.608779 5.593860 4.644321 2.129753 1.090323 11 H 4.609974 5.595432 4.646407 3.441746 3.923085 12 H 5.810198 7.059023 5.439181 2.184335 3.393917 13 C 3.119862 4.017879 3.588571 2.874839 2.527110 14 C 2.993471 3.492304 3.810928 4.218768 3.782472 15 H 2.860018 2.934232 3.996008 4.929514 4.234369 16 C 2.993118 3.491443 3.810208 3.674233 2.440647 17 H 3.637070 4.055176 4.332338 4.039299 2.697083 18 H 2.860180 2.933918 3.995923 4.606320 3.455774 19 H 3.637762 4.056632 4.333648 4.875008 4.663478 6 7 8 9 10 6 C 0.000000 7 C 2.527108 0.000000 8 C 2.874835 1.346769 0.000000 9 H 3.470376 3.393917 2.184336 0.000000 10 H 2.187632 3.923084 3.441747 2.492847 0.000000 11 H 3.499662 1.090323 2.129752 4.305693 5.013179 12 H 3.962678 2.134038 1.089315 2.458463 4.305695 13 C 1.488458 1.472970 2.468675 3.962683 3.499663 14 C 2.489007 2.440646 3.674236 5.305814 4.661111 15 H 2.786701 3.455773 4.606330 6.013693 4.940806 16 C 1.344515 3.782471 4.218763 4.572194 2.636085 17 H 2.136552 4.663483 4.875010 4.759204 2.430940 18 H 2.149364 4.234357 4.929497 5.564911 3.716979 19 H 3.488506 2.697077 4.039297 5.933868 5.614512 11 12 13 14 15 11 H 0.000000 12 H 2.492846 0.000000 13 C 2.187630 3.470377 0.000000 14 C 2.636081 4.572198 1.344514 0.000000 15 H 3.716969 5.564920 2.149363 1.081524 0.000000 16 C 4.661114 5.305808 2.489007 2.947637 2.720230 17 H 5.614521 5.933869 3.488508 4.028451 3.745565 18 H 4.940794 6.013671 2.786698 2.720241 2.113551 19 H 2.430930 4.759202 2.136548 1.080902 1.797427 16 17 18 19 16 C 0.000000 17 H 1.080903 0.000000 18 H 1.081527 1.797428 0.000000 19 H 4.028453 5.109202 3.745579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768126 0.6329233 0.6223980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9719376109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000316 0.000000 0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100923375348E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000947881 0.000002691 -0.001719560 2 8 0.000228658 -0.000002151 -0.000464588 3 8 0.001212088 -0.000003468 -0.001093049 4 6 0.000124038 -0.000011582 -0.000275204 5 6 -0.000198606 0.000011165 0.000220468 6 6 -0.000421468 -0.000004898 0.000604972 7 6 -0.000198821 -0.000010754 0.000220153 8 6 0.000123968 0.000011441 -0.000275544 9 1 0.000035692 0.000002245 -0.000051004 10 1 -0.000020426 0.000001522 0.000026889 11 1 -0.000020451 -0.000001481 0.000026826 12 1 0.000035703 -0.000002298 -0.000051064 13 6 -0.000421750 0.000005913 0.000605252 14 6 -0.000604994 -0.000035616 0.000936823 15 1 -0.000055904 -0.000009253 0.000083570 16 6 -0.000604062 0.000037019 0.000935494 17 1 -0.000052813 0.000004667 0.000092994 18 1 -0.000055811 0.000009378 0.000083417 19 1 -0.000052922 -0.000004541 0.000093153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719560 RMS 0.000434761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003992151 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 6.10720 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.951172 -0.000090 -0.592532 2 8 0 3.141387 0.000009 0.156178 3 8 0 1.507221 -0.001773 -1.924291 4 6 0 -2.882988 -0.729795 -0.485394 5 6 0 -1.883344 -1.416557 0.100128 6 6 0 -0.765879 -0.743575 0.784267 7 6 0 -1.884359 1.416397 0.098736 8 6 0 -2.883539 0.728343 -0.486061 9 1 0 -3.713761 -1.230481 -0.981106 10 1 0 -1.864183 -2.506705 0.098113 11 1 0 -1.866022 2.506556 0.095716 12 1 0 -3.714736 1.227946 -0.982155 13 6 0 -0.766306 0.744891 0.783362 14 6 0 0.199938 1.474706 1.367522 15 1 0 1.027728 1.057026 1.924247 16 6 0 0.200588 -1.472123 1.369637 17 1 0 0.212896 -2.552861 1.361931 18 1 0 1.027945 -1.053289 1.926144 19 1 0 0.211626 2.555439 1.358479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406123 0.000000 3 O 1.403808 2.645535 0.000000 4 C 4.890097 6.102240 4.677005 0.000000 5 C 4.146042 5.220893 4.194736 1.346762 0.000000 6 C 3.135396 4.026679 3.612968 2.468680 1.472983 7 C 4.146756 5.221837 4.196029 2.438157 2.832955 8 C 4.890438 6.102679 4.677644 1.458139 2.438157 9 H 5.810018 7.056952 5.445913 1.089311 2.134038 10 H 4.617038 5.598457 4.661669 2.129754 1.090317 11 H 4.618217 5.600052 4.663787 3.441784 3.923154 12 H 5.810541 7.057624 5.446894 2.184336 3.393925 13 C 3.135724 4.027192 3.613560 2.874854 2.527141 14 C 3.013910 3.506310 3.837318 4.218714 3.782294 15 H 2.881739 2.951425 4.020226 4.928773 4.233245 16 C 3.013558 3.505419 3.836559 3.674321 2.440802 17 H 3.654883 4.067807 4.356900 4.039885 2.697694 18 H 2.881893 2.951077 4.020105 4.606036 3.455706 19 H 3.655570 4.069306 4.358265 4.875374 4.663593 6 7 8 9 10 6 C 0.000000 7 C 2.527139 0.000000 8 C 2.874850 1.346762 0.000000 9 H 3.470392 3.393926 2.184337 0.000000 10 H 2.187625 3.923154 3.441785 2.492869 0.000000 11 H 3.499681 1.090317 2.129753 4.305709 5.013262 12 H 3.962688 2.134038 1.089311 2.458427 4.305710 13 C 1.488467 1.472982 2.468681 3.962692 3.499682 14 C 2.488726 2.440801 3.674324 5.305763 4.660861 15 H 2.785453 3.455704 4.606043 6.012943 4.939443 16 C 1.344433 3.782294 4.218710 4.572364 2.636364 17 H 2.136635 4.663598 4.875375 4.759951 2.431794 18 H 2.148863 4.233236 4.928759 5.564825 3.717327 19 H 3.488371 2.697689 4.039884 5.934265 5.614517 11 12 13 14 15 11 H 0.000000 12 H 2.492868 0.000000 13 C 2.187623 3.470393 0.000000 14 C 2.636360 4.572367 1.344432 0.000000 15 H 3.717318 5.564832 2.148861 1.081498 0.000000 16 C 4.660863 5.305757 2.488726 2.946830 2.718152 17 H 5.614525 5.934267 3.488373 4.027591 3.743185 18 H 4.939434 6.012924 2.785452 2.718164 2.110316 19 H 2.431786 4.759950 2.136631 1.080834 1.797597 16 17 18 19 16 C 0.000000 17 H 1.080835 0.000000 18 H 1.081500 1.797598 0.000000 19 H 4.027593 5.108301 3.743199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656187 0.6299308 0.6211023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6665834043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000319 0.000000 0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102874152583E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000885860 0.000002916 -0.001613690 2 8 0.000199091 -0.000002193 -0.000417043 3 8 0.001152843 -0.000003493 -0.001024187 4 6 0.000113585 -0.000011116 -0.000244985 5 6 -0.000185612 0.000011521 0.000205110 6 6 -0.000393640 -0.000004707 0.000561512 7 6 -0.000185827 -0.000011133 0.000204841 8 6 0.000113512 0.000011002 -0.000245286 9 1 0.000033218 0.000002165 -0.000045745 10 1 -0.000018993 0.000001536 0.000024700 11 1 -0.000019018 -0.000001497 0.000024647 12 1 0.000033229 -0.000002210 -0.000045796 13 6 -0.000393929 0.000005669 0.000561813 14 6 -0.000565454 -0.000029461 0.000864316 15 1 -0.000052988 -0.000007513 0.000078842 16 6 -0.000564497 0.000030766 0.000862991 17 1 -0.000049188 0.000003825 0.000084556 18 1 -0.000052891 0.000007635 0.000078689 19 1 -0.000049301 -0.000003710 0.000084716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613690 RMS 0.000406064 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 = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004166104 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 6.35153 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.955850 -0.000074 -0.600954 2 8 0 3.143432 -0.000015 0.151923 3 8 0 1.519365 -0.001812 -1.935236 4 6 0 -2.881615 -0.729808 -0.488848 5 6 0 -1.885764 -1.416581 0.103075 6 6 0 -0.771322 -0.743571 0.792125 7 6 0 -1.886783 1.416426 0.101679 8 6 0 -2.882167 0.728354 -0.489519 9 1 0 -3.709534 -1.230468 -0.989328 10 1 0 -1.867217 -2.506734 0.102233 11 1 0 -1.869061 2.506592 0.099828 12 1 0 -3.710509 1.227925 -0.990386 13 6 0 -0.771753 0.744900 0.791224 14 6 0 0.192055 1.474366 1.379655 15 1 0 1.019004 1.055595 1.936762 16 6 0 0.192718 -1.471764 1.381751 17 1 0 0.204759 -2.552453 1.375865 18 1 0 1.019237 -1.051839 1.938632 19 1 0 0.203471 2.555052 1.372441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406121 0.000000 3 O 1.403862 2.644585 0.000000 4 C 4.893480 6.102817 4.689418 0.000000 5 C 4.154533 5.225118 4.213215 1.346754 0.000000 6 C 3.151337 4.035844 3.638124 2.468688 1.472995 7 C 4.155237 5.226079 4.214530 2.438183 2.833007 8 C 4.893816 6.103263 4.690066 1.458163 2.438182 9 H 5.810445 7.055466 5.453963 1.089307 2.134037 10 H 4.625328 5.602920 4.679194 2.129753 1.090312 11 H 4.626490 5.604541 4.681346 3.441815 3.923210 12 H 5.810960 7.056148 5.454959 2.184337 3.393930 13 C 3.151661 4.036370 3.638734 2.874868 2.527166 14 C 3.034429 3.520192 3.863852 4.218665 3.782137 15 H 2.903811 2.968696 4.044852 4.928091 4.232227 16 C 3.034077 3.519266 3.863050 3.674393 2.440932 17 H 3.672706 4.080291 4.381478 4.040408 2.698239 18 H 2.903954 2.968310 4.044692 4.605759 3.455625 19 H 3.673389 4.081838 4.382905 4.875701 4.663696 6 7 8 9 10 6 C 0.000000 7 C 2.527164 0.000000 8 C 2.874864 1.346754 0.000000 9 H 3.470408 3.393931 2.184337 0.000000 10 H 2.187620 3.923210 3.441816 2.492888 0.000000 11 H 3.499696 1.090312 2.129752 4.305719 5.013328 12 H 3.962697 2.134037 1.089307 2.458394 4.305720 13 C 1.488472 1.472994 2.468689 3.962701 3.499697 14 C 2.488480 2.440931 3.674396 5.305713 4.660640 15 H 2.784324 3.455623 4.605764 6.012251 4.938215 16 C 1.344358 3.782137 4.218661 4.572506 2.636601 17 H 2.136713 4.663701 4.875702 4.760617 2.432553 18 H 2.148397 4.232220 4.928079 5.564722 3.717620 19 H 3.488252 2.698234 4.040406 5.934621 5.614522 11 12 13 14 15 11 H 0.000000 12 H 2.492887 0.000000 13 C 2.187618 3.470408 0.000000 14 C 2.636597 4.572508 1.344357 0.000000 15 H 3.717612 5.564727 2.148395 1.081472 0.000000 16 C 4.660642 5.305709 2.488480 2.946131 2.716309 17 H 5.614530 5.934622 3.488255 4.026841 3.741071 18 H 4.938209 6.012236 2.784325 2.716321 2.107436 19 H 2.432546 4.760615 2.136709 1.080771 1.797755 16 17 18 19 16 C 0.000000 17 H 1.080772 0.000000 18 H 1.081475 1.797755 0.000000 19 H 4.026842 5.107507 3.741084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6545654 0.6269398 0.6197802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3620759197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000323 0.000000 0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104694619435E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000835245 0.000003149 -0.001521392 2 8 0.000172088 -0.000002244 -0.000373170 3 8 0.001097517 -0.000003531 -0.000961914 4 6 0.000102804 -0.000010524 -0.000217127 5 6 -0.000173237 0.000011597 0.000190363 6 6 -0.000368066 -0.000004627 0.000521497 7 6 -0.000173460 -0.000011228 0.000190143 8 6 0.000102730 0.000010433 -0.000217392 9 1 0.000030731 0.000002070 -0.000040935 10 1 -0.000017572 0.000001506 0.000022549 11 1 -0.000017599 -0.000001470 0.000022504 12 1 0.000030741 -0.000002110 -0.000040980 13 6 -0.000368351 0.000005538 0.000521811 14 6 -0.000530763 -0.000024587 0.000800757 15 1 -0.000050454 -0.000006104 0.000074572 16 6 -0.000529782 0.000025807 0.000799430 17 1 -0.000046051 0.000003156 0.000077353 18 1 -0.000050355 0.000006222 0.000074420 19 1 -0.000046167 -0.000003051 0.000077512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521392 RMS 0.000380634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004294575 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 6.59585 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.960575 -0.000055 -0.609446 2 8 0 3.145330 -0.000041 0.147872 3 8 0 1.531715 -0.001853 -1.946252 4 6 0 -2.880306 -0.729820 -0.492122 5 6 0 -1.888178 -1.416598 0.105997 6 6 0 -0.776764 -0.743566 0.799925 7 6 0 -1.889201 1.416450 0.104598 8 6 0 -2.880859 0.728364 -0.492797 9 1 0 -3.705409 -1.230457 -0.997241 10 1 0 -1.870212 -2.506757 0.106245 11 1 0 -1.872062 2.506621 0.103831 12 1 0 -3.706386 1.227907 -0.998309 13 6 0 -0.777201 0.744908 0.799029 14 6 0 0.184142 1.474074 1.391692 15 1 0 1.010138 1.054322 1.949428 16 6 0 0.184820 -1.471453 1.393767 17 1 0 0.196608 -2.552093 1.389521 18 1 0 1.010388 -1.050546 1.951271 19 1 0 0.195298 2.554713 1.386126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406120 0.000000 3 O 1.403913 2.643692 0.000000 4 C 4.896984 6.103314 4.702165 0.000000 5 C 4.163095 5.229205 4.231891 1.346747 0.000000 6 C 3.167359 4.044851 3.663428 2.468696 1.473007 7 C 4.163787 5.230183 4.233230 2.438203 2.833048 8 C 4.897314 6.103768 4.702825 1.458184 2.438203 9 H 5.810995 7.053923 5.462377 1.089302 2.134037 10 H 4.633649 5.607229 4.696850 2.129751 1.090307 11 H 4.634792 5.608878 4.699041 3.441840 3.923253 12 H 5.811502 7.054615 5.463388 2.184336 3.393932 13 C 3.167679 4.045392 3.664056 2.874881 2.527187 14 C 3.055049 3.533941 3.890524 4.218618 3.781997 15 H 2.926240 2.986023 4.069874 4.927462 4.231303 16 C 3.054699 3.532977 3.889676 3.674452 2.441041 17 H 3.690576 4.092630 4.406088 4.040874 2.698725 18 H 2.926373 2.985596 4.069671 4.605489 3.455534 19 H 3.691253 4.094231 4.407583 4.875994 4.663788 6 7 8 9 10 6 C 0.000000 7 C 2.527185 0.000000 8 C 2.874878 1.346747 0.000000 9 H 3.470422 3.393933 2.184337 0.000000 10 H 2.187616 3.923253 3.441841 2.492904 0.000000 11 H 3.499706 1.090306 2.129750 4.305726 5.013379 12 H 3.962705 2.134037 1.089302 2.458364 4.305727 13 C 1.488475 1.473006 2.468697 3.962709 3.499707 14 C 2.488264 2.441041 3.674454 5.305667 4.660446 15 H 2.783304 3.455532 4.605494 6.011611 4.937107 16 C 1.344289 3.781997 4.218615 4.572624 2.636802 17 H 2.136785 4.663792 4.875995 4.761208 2.433228 18 H 2.147964 4.231298 4.927453 5.564606 3.717866 19 H 3.488149 2.698721 4.040872 5.934937 5.614527 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 C 2.187613 3.470423 0.000000 14 C 2.636799 4.572626 1.344289 0.000000 15 H 3.717859 5.564610 2.147961 1.081449 0.000000 16 C 4.660448 5.305663 2.488264 2.945528 2.714673 17 H 5.614533 5.934938 3.488152 4.026187 3.739192 18 H 4.937103 6.011599 2.783306 2.714686 2.104869 19 H 2.433222 4.761207 2.136781 1.080711 1.797900 16 17 18 19 16 C 0.000000 17 H 1.080713 0.000000 18 H 1.081451 1.797900 0.000000 19 H 4.026188 5.106808 3.739205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6436596 0.6239490 0.6184296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0584722479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000328 0.000000 0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106399153441E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000793094 0.000003397 -0.001440087 2 8 0.000147809 -0.000002306 -0.000333728 3 8 0.001046913 -0.000003585 -0.000905875 4 6 0.000092189 -0.000009851 -0.000191928 5 6 -0.000161778 0.000011468 0.000176732 6 6 -0.000344845 -0.000004617 0.000485166 7 6 -0.000162006 -0.000011117 0.000176558 8 6 0.000092114 0.000009780 -0.000192161 9 1 0.000028322 0.000001967 -0.000036613 10 1 -0.000016221 0.000001448 0.000020528 11 1 -0.000016249 -0.000001414 0.000020490 12 1 0.000028331 -0.000002003 -0.000036653 13 6 -0.000345131 0.000005481 0.000485495 14 6 -0.000500217 -0.000020738 0.000744854 15 1 -0.000048235 -0.000004964 0.000070686 16 6 -0.000499212 0.000021881 0.000743523 17 1 -0.000043312 0.000002627 0.000071160 18 1 -0.000048134 0.000005076 0.000070535 19 1 -0.000043432 -0.000002529 0.000071319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440087 RMS 0.000358118 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 = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004381095 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 6.84018 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.965361 -0.000033 -0.618011 2 8 0 3.147080 -0.000070 0.144027 3 8 0 1.544262 -0.001898 -1.957331 4 6 0 -2.879071 -0.729830 -0.495210 5 6 0 -1.890582 -1.416610 0.108886 6 6 0 -0.782201 -0.743559 0.807654 7 6 0 -1.891609 1.416468 0.107485 8 6 0 -2.879625 0.728373 -0.495889 9 1 0 -3.701408 -1.230447 -1.004831 10 1 0 -1.873159 -2.506773 0.110132 11 1 0 -1.875014 2.506643 0.107711 12 1 0 -3.702385 1.227889 -1.005908 13 6 0 -0.782643 0.744914 0.806763 14 6 0 0.176197 1.473824 1.403638 15 1 0 1.001130 1.053189 1.962240 16 6 0 0.176892 -1.471184 1.405691 17 1 0 0.188436 -2.551776 1.402927 18 1 0 1.001399 -1.049393 1.964052 19 1 0 0.187104 2.554417 1.399564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406116 0.000000 3 O 1.403960 2.642864 0.000000 4 C 4.900633 6.103742 4.715247 0.000000 5 C 4.171735 5.233150 4.250744 1.346740 0.000000 6 C 3.183465 4.053693 3.688853 2.468705 1.473018 7 C 4.172414 5.234148 4.252110 2.438220 2.833079 8 C 4.900957 6.104203 4.715918 1.458203 2.438219 9 H 5.811696 7.052339 5.471164 1.089297 2.134036 10 H 4.642001 5.611373 4.714612 2.129747 1.090302 11 H 4.643122 5.613053 4.716845 3.441860 3.923285 12 H 5.812194 7.053042 5.472192 2.184335 3.393931 13 C 3.183780 4.054250 3.689503 2.874894 2.527202 14 C 3.075780 3.547552 3.917329 4.218575 3.781874 15 H 2.949019 3.003390 4.095269 4.926882 4.230464 16 C 3.075431 3.546546 3.916429 3.674498 2.441133 17 H 3.708510 4.104827 4.430741 4.041289 2.699159 18 H 2.949140 3.002918 4.095019 4.605229 3.455437 19 H 3.709180 4.106487 4.432309 4.876256 4.663870 6 7 8 9 10 6 C 0.000000 7 C 2.527200 0.000000 8 C 2.874891 1.346740 0.000000 9 H 3.470436 3.393932 2.184336 0.000000 10 H 2.187612 3.923285 3.441860 2.492919 0.000000 11 H 3.499711 1.090302 2.129747 4.305729 5.013417 12 H 3.962712 2.134037 1.089297 2.458336 4.305730 13 C 1.488474 1.473018 2.468706 3.962715 3.499713 14 C 2.488074 2.441132 3.674500 5.305622 4.660275 15 H 2.782380 3.455434 4.605232 6.011020 4.936108 16 C 1.344226 3.781874 4.218572 4.572721 2.636972 17 H 2.136852 4.663874 4.876257 4.761732 2.433828 18 H 2.147561 4.230462 4.926876 5.564480 3.718072 19 H 3.488059 2.699156 4.041287 5.935219 5.614531 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 C 2.187610 3.470437 0.000000 14 C 2.636970 4.572723 1.344226 0.000000 15 H 3.718066 5.564483 2.147558 1.081426 0.000000 16 C 4.660277 5.305619 2.488074 2.945009 2.713222 17 H 5.614536 5.935220 3.488062 4.025619 3.737522 18 H 4.936107 6.011011 2.782384 2.713235 2.102583 19 H 2.433823 4.761732 2.136848 1.080656 1.798035 16 17 18 19 16 C 0.000000 17 H 1.080657 0.000000 18 H 1.081428 1.798034 0.000000 19 H 4.025619 5.106194 3.737535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329092 0.6209573 0.6170488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7558492510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000333 0.000000 0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108000866402E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000757220 0.000003666 -0.001367908 2 8 0.000126261 -0.000002383 -0.000299024 3 8 0.001001358 -0.000003656 -0.000855548 4 6 0.000082107 -0.000009163 -0.000169490 5 6 -0.000151404 0.000011202 0.000164465 6 6 -0.000323980 -0.000004649 0.000452550 7 6 -0.000151638 -0.000010868 0.000164336 8 6 0.000082032 0.000009110 -0.000169693 9 1 0.000026048 0.000001861 -0.000032780 10 1 -0.000014982 0.000001373 0.000018703 11 1 -0.000015011 -0.000001341 0.000018672 12 1 0.000026056 -0.000001893 -0.000032816 13 6 -0.000324267 0.000005474 0.000452892 14 6 -0.000473216 -0.000017715 0.000695570 15 1 -0.000046286 -0.000004035 0.000067124 16 6 -0.000472189 0.000018786 0.000694233 17 1 -0.000040902 0.000002200 0.000065790 18 1 -0.000046181 0.000004143 0.000066975 19 1 -0.000041026 -0.000002110 0.000065950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367908 RMS 0.000338195 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 = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004437381 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 7.08450 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.970211 -0.000008 -0.626647 2 8 0 3.148686 -0.000102 0.140386 3 8 0 1.556998 -0.001947 -1.968464 4 6 0 -2.877918 -0.729839 -0.498110 5 6 0 -1.892978 -1.416618 0.111741 6 6 0 -0.787630 -0.743551 0.815308 7 6 0 -1.894009 1.416482 0.110336 8 6 0 -2.878474 0.728381 -0.498792 9 1 0 -3.697540 -1.230438 -1.012093 10 1 0 -1.876054 -2.506782 0.113890 11 1 0 -1.877916 2.506660 0.111463 12 1 0 -3.698518 1.227873 -1.013178 13 6 0 -0.788078 0.744919 0.814422 14 6 0 0.168222 1.473610 1.415495 15 1 0 0.991985 1.052180 1.975181 16 6 0 0.168933 -1.470952 1.417524 17 1 0 0.180244 -2.551497 1.416102 18 1 0 0.992275 -1.048364 1.976961 19 1 0 0.178886 2.554158 1.412773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406110 0.000000 3 O 1.404002 2.642106 0.000000 4 C 4.904439 6.104109 4.728662 0.000000 5 C 4.180458 5.236956 4.269763 1.346734 0.000000 6 C 3.199653 4.062367 3.714383 2.468716 1.473030 7 C 4.181122 5.237975 4.271159 2.438232 2.833101 8 C 4.904757 6.104580 4.729347 1.458220 2.438232 9 H 5.812566 7.050727 5.480328 1.089292 2.134036 10 H 4.650383 5.615350 4.732466 2.129743 1.090298 11 H 4.651480 5.617065 4.734747 3.441875 3.923307 12 H 5.813052 7.051442 5.481375 2.184334 3.393929 13 C 3.199962 4.062942 3.715056 2.874906 2.527214 14 C 3.096620 3.561025 3.944254 4.218535 3.781764 15 H 2.972126 3.020783 4.121014 4.926349 4.229703 16 C 3.096274 3.559973 3.943300 3.674535 2.441208 17 H 3.726513 4.116882 4.455439 4.041658 2.699547 18 H 2.972236 3.020260 4.120713 4.604979 3.455335 19 H 3.727176 4.118607 4.457087 4.876490 4.663943 6 7 8 9 10 6 C 0.000000 7 C 2.527212 0.000000 8 C 2.874903 1.346734 0.000000 9 H 3.470450 3.393929 2.184334 0.000000 10 H 2.187610 3.923307 3.441875 2.492931 0.000000 11 H 3.499713 1.090297 2.129743 4.305729 5.013443 12 H 3.962719 2.134037 1.089292 2.458311 4.305730 13 C 1.488471 1.473029 2.468716 3.962722 3.499714 14 C 2.487908 2.441208 3.674536 5.305580 4.660125 15 H 2.781544 3.455333 4.604980 6.010474 4.935207 16 C 1.344169 3.781764 4.218533 4.572800 2.637116 17 H 2.136914 4.663947 4.876491 4.762198 2.434361 18 H 2.147187 4.229703 4.926345 5.564347 3.718243 19 H 3.487980 2.699544 4.041657 5.935471 5.614534 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 C 2.187608 3.470451 0.000000 14 C 2.637114 4.572802 1.344169 0.000000 15 H 3.718237 5.564349 2.147183 1.081406 0.000000 16 C 4.660126 5.305577 2.487908 2.944563 2.711934 17 H 5.614539 5.935472 3.487983 4.025125 3.736038 18 H 4.935207 6.010468 2.781550 2.711948 2.100544 19 H 2.434358 4.762198 2.136910 1.080604 1.798158 16 17 18 19 16 C 0.000000 17 H 1.080605 0.000000 18 H 1.081408 1.798156 0.000000 19 H 4.025124 5.105655 3.736050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223219 0.6179646 0.6156367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4542985934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000338 0.000000 0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109511585010E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000726052 0.000003958 -0.001303407 2 8 0.000107336 -0.000002473 -0.000269009 3 8 0.000960778 -0.000003747 -0.000810400 4 6 0.000072797 -0.000008496 -0.000149753 5 6 -0.000142187 0.000010858 0.000153665 6 6 -0.000305380 -0.000004704 0.000423511 7 6 -0.000142430 -0.000010541 0.000153570 8 6 0.000072725 0.000008459 -0.000149930 9 1 0.000023953 0.000001757 -0.000029419 10 1 -0.000013871 0.000001294 0.000017091 11 1 -0.000013900 -0.000001263 0.000017066 12 1 0.000023961 -0.000001786 -0.000029450 13 6 -0.000305672 0.000005489 0.000423870 14 6 -0.000449274 -0.000015340 0.000652011 15 1 -0.000044557 -0.000003281 0.000063843 16 6 -0.000448227 0.000016348 0.000650668 17 1 -0.000038767 0.000001857 0.000061111 18 1 -0.000044447 0.000003383 0.000063692 19 1 -0.000038892 -0.000001774 0.000061271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303407 RMS 0.000320563 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 = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004475730 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 7.32883 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.975125 0.000021 -0.635349 2 8 0 3.150155 -0.000137 0.136937 3 8 0 1.569918 -0.002000 -1.979643 4 6 0 -2.876850 -0.729846 -0.500827 5 6 0 -1.895365 -1.416622 0.114561 6 6 0 -0.793052 -0.743542 0.822883 7 6 0 -1.896401 1.416492 0.113155 8 6 0 -2.877407 0.728388 -0.501512 9 1 0 -3.693810 -1.230429 -1.019036 10 1 0 -1.878898 -2.506787 0.117523 11 1 0 -1.880767 2.506671 0.115091 12 1 0 -3.694789 1.227858 -1.020129 13 6 0 -0.793506 0.744923 0.822004 14 6 0 0.160218 1.473428 1.427263 15 1 0 0.982714 1.051281 1.988235 16 6 0 0.160948 -1.470750 1.429266 17 1 0 0.172032 -2.551250 1.429061 18 1 0 0.983025 -1.047444 1.989981 19 1 0 0.170647 2.553931 1.425768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406101 0.000000 3 O 1.404038 2.641413 0.000000 4 C 4.908408 6.104425 4.742405 0.000000 5 C 4.189265 5.240630 4.288943 1.346728 0.000000 6 C 3.215918 4.070878 3.740008 2.468727 1.473042 7 C 4.189912 5.241672 4.290372 2.438242 2.833115 8 C 4.908717 6.104905 4.743104 1.458234 2.438241 9 H 5.813609 7.049095 5.489867 1.089287 2.134037 10 H 4.658798 5.619168 4.750410 2.129738 1.090293 11 H 4.659867 5.620920 4.752743 3.441886 3.923321 12 H 5.814083 7.049824 5.490934 2.184331 3.393924 13 C 3.216220 4.071473 3.740707 2.874917 2.527222 14 C 3.117560 3.574361 3.971290 4.218499 3.781667 15 H 2.995533 3.038188 4.147078 4.925858 4.229012 16 C 3.117217 3.573259 3.970275 3.674563 2.441271 17 H 3.744585 4.128798 4.480181 4.041987 2.699893 18 H 2.995631 3.037610 4.146723 4.604740 3.455231 19 H 3.745237 4.130595 4.481915 4.876700 4.664008 6 7 8 9 10 6 C 0.000000 7 C 2.527220 0.000000 8 C 2.874915 1.346728 0.000000 9 H 3.470464 3.393925 2.184332 0.000000 10 H 2.187608 3.923321 3.441886 2.492942 0.000000 11 H 3.499711 1.090293 2.129738 4.305727 5.013459 12 H 3.962725 2.134037 1.089287 2.458287 4.305727 13 C 1.488465 1.473041 2.468727 3.962727 3.499713 14 C 2.487761 2.441271 3.674565 5.305540 4.659992 15 H 2.780787 3.455229 4.604740 6.009971 4.934393 16 C 1.344116 3.781667 4.218497 4.572865 2.637236 17 H 2.136971 4.664011 4.876701 4.762612 2.434835 18 H 2.146840 4.229013 4.925856 5.564212 3.718385 19 H 3.487910 2.699890 4.041986 5.935695 5.614536 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 C 2.187606 3.470464 0.000000 14 C 2.637235 4.572867 1.344116 0.000000 15 H 3.718380 5.564212 2.146836 1.081386 0.000000 16 C 4.659993 5.305538 2.487762 2.944179 2.710791 17 H 5.614540 5.935696 3.487913 4.024695 3.734716 18 H 4.934395 6.009967 2.780794 2.710804 2.098726 19 H 2.434832 4.762612 2.136968 1.080555 1.798271 16 17 18 19 16 C 0.000000 17 H 1.080556 0.000000 18 H 1.081388 1.798269 0.000000 19 H 4.024695 5.105182 3.734729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119047 0.6149720 0.6141917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1539226802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000343 0.000000 0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110941835295E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000698524 0.000004275 -0.001245518 2 8 0.000090810 -0.000002583 -0.000243366 3 8 0.000924811 -0.000003851 -0.000769843 4 6 0.000064371 -0.000007870 -0.000132519 5 6 -0.000134074 0.000010475 0.000144233 6 6 -0.000288918 -0.000004756 0.000397820 7 6 -0.000134322 -0.000010170 0.000144177 8 6 0.000064294 0.000007847 -0.000132670 9 1 0.000022068 0.000001659 -0.000026495 10 1 -0.000012900 0.000001215 0.000015703 11 1 -0.000012930 -0.000001187 0.000015683 12 1 0.000022075 -0.000001685 -0.000026524 13 6 -0.000289206 0.000005511 0.000398194 14 6 -0.000427952 -0.000013478 0.000613404 15 1 -0.000043013 -0.000002668 0.000060812 16 6 -0.000426878 0.000014424 0.000612047 17 1 -0.000036864 0.000001581 0.000057018 18 1 -0.000042901 0.000002766 0.000060664 19 1 -0.000036994 -0.000001504 0.000057180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245518 RMS 0.000304937 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 = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004509800 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 7.57315 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.980102 0.000054 -0.644109 2 8 0 3.151493 -0.000175 0.133664 3 8 0 1.583020 -0.002057 -1.990859 4 6 0 -2.875867 -0.729853 -0.503368 5 6 0 -1.897748 -1.416623 0.117350 6 6 0 -0.798466 -0.743531 0.830382 7 6 0 -1.898789 1.416499 0.115944 8 6 0 -2.876426 0.728393 -0.504055 9 1 0 -3.690217 -1.230421 -1.025672 10 1 0 -1.881696 -2.506788 0.121043 11 1 0 -1.883573 2.506678 0.118606 12 1 0 -3.691197 1.227843 -1.026773 13 6 0 -0.798927 0.744926 0.829510 14 6 0 0.152190 1.473273 1.438941 15 1 0 0.973325 1.050479 2.001381 16 6 0 0.152939 -1.470576 1.440917 17 1 0 0.163806 -2.551031 1.441813 18 1 0 0.973660 -1.046622 2.003091 19 1 0 0.162392 2.553733 1.438559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406090 0.000000 3 O 1.404071 2.640778 0.000000 4 C 4.912535 6.104695 4.756468 0.000000 5 C 4.198156 5.244180 4.308281 1.346723 0.000000 6 C 3.232256 4.079236 3.765721 2.468739 1.473054 7 C 4.198784 5.245248 4.309746 2.438249 2.833123 8 C 4.912836 6.105187 4.757184 1.458247 2.438248 9 H 5.814823 7.047450 5.499771 1.089282 2.134037 10 H 4.667247 5.622833 4.768444 2.129733 1.090289 11 H 4.668285 5.624627 4.770834 3.441894 3.923327 12 H 5.815283 7.048194 5.500861 2.184328 3.393918 13 C 3.232551 4.079852 3.766448 2.874929 2.527226 14 C 3.138588 3.587564 3.998425 4.218466 3.781579 15 H 3.019207 3.055594 4.173432 4.925406 4.228383 16 C 3.138249 3.586407 3.997345 3.674586 2.441323 17 H 3.762717 4.140579 4.504961 4.042281 2.700202 18 H 3.019292 3.054957 4.173018 4.604513 3.455127 19 H 3.763356 4.142453 4.506790 4.876888 4.664065 6 7 8 9 10 6 C 0.000000 7 C 2.527225 0.000000 8 C 2.874927 1.346723 0.000000 9 H 3.470478 3.393919 2.184329 0.000000 10 H 2.187607 3.923328 3.441894 2.492953 0.000000 11 H 3.499706 1.090288 2.129732 4.305722 5.013467 12 H 3.962730 2.134038 1.089282 2.458265 4.305722 13 C 1.488457 1.473053 2.468739 3.962733 3.499708 14 C 2.487631 2.441323 3.674587 5.305503 4.659874 15 H 2.780100 3.455124 4.604512 6.009507 4.933657 16 C 1.344068 3.781580 4.218464 4.572918 2.637337 17 H 2.137024 4.664068 4.876889 4.762981 2.435256 18 H 2.146519 4.228387 4.925406 5.564075 3.718501 19 H 3.487848 2.700200 4.042280 5.935895 5.614537 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 C 2.187605 3.470478 0.000000 14 C 2.637336 4.572920 1.344068 0.000000 15 H 3.718497 5.564075 2.146513 1.081368 0.000000 16 C 4.659875 5.305501 2.487632 2.943849 2.709773 17 H 5.614541 5.935896 3.487851 4.024322 3.733539 18 H 4.933661 6.009505 2.780108 2.709787 2.097102 19 H 2.435255 4.762981 2.137021 1.080509 1.798375 16 17 18 19 16 C 0.000000 17 H 1.080511 0.000000 18 H 1.081370 1.798373 0.000000 19 H 4.024321 5.104766 3.733552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6016635 0.6127195 0.6119742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8548305942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000348 0.000000 0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112300855927E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000673819 0.000004603 -0.001193321 2 8 0.000076442 -0.000002698 -0.000221634 3 8 0.000892952 -0.000003969 -0.000733329 4 6 0.000056885 -0.000007291 -0.000117588 5 6 -0.000127010 0.000010084 0.000136123 6 6 -0.000274363 -0.000004807 0.000375128 7 6 -0.000127265 -0.000009794 0.000136101 8 6 0.000056807 0.000007280 -0.000117711 9 1 0.000020383 0.000001567 -0.000023964 10 1 -0.000012054 0.000001143 0.000014506 11 1 -0.000012088 -0.000001117 0.000014494 12 1 0.000020388 -0.000001590 -0.000023988 13 6 -0.000274655 0.000005534 0.000375520 14 6 -0.000408885 -0.000012015 0.000579092 15 1 -0.000041618 -0.000002172 0.000057996 16 6 -0.000407785 0.000012907 0.000577720 17 1 -0.000035159 0.000001357 0.000053420 18 1 -0.000041502 0.000002265 0.000057850 19 1 -0.000035293 -0.000001286 0.000053587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193321 RMS 0.000291051 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 = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542739 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 7.81748 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.985135 0.000090 -0.652920 2 8 0 3.152708 -0.000217 0.130550 3 8 0 1.596299 -0.002119 -2.002105 4 6 0 -2.874966 -0.729859 -0.505743 5 6 0 -1.900129 -1.416621 0.120115 6 6 0 -0.803875 -0.743520 0.837808 7 6 0 -1.901176 1.416503 0.118708 8 6 0 -2.875527 0.728399 -0.506433 9 1 0 -3.686753 -1.230414 -1.032022 10 1 0 -1.884455 -2.506785 0.124461 11 1 0 -1.886341 2.506682 0.122022 12 1 0 -3.687735 1.227830 -1.033130 13 6 0 -0.804343 0.744927 0.836943 14 6 0 0.144140 1.473140 1.450527 15 1 0 0.963832 1.049763 2.014598 16 6 0 0.144911 -1.470424 1.452475 17 1 0 0.155571 -2.550838 1.454370 18 1 0 0.964192 -1.045884 2.016272 19 1 0 0.154125 2.553559 1.451157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406077 0.000000 3 O 1.404100 2.640195 0.000000 4 C 4.916815 6.104925 4.770840 0.000000 5 C 4.207129 5.247616 4.327776 1.346718 0.000000 6 C 3.248662 4.087452 3.791519 2.468752 1.473065 7 C 4.207736 5.248712 4.329280 2.438253 2.833125 8 C 4.917105 6.105428 4.771574 1.458258 2.438252 9 H 5.816200 7.045793 5.510028 1.089277 2.134038 10 H 4.675732 5.626360 4.786573 2.129727 1.090285 11 H 4.676736 5.628200 4.789026 3.441898 3.923328 12 H 5.816645 7.046553 5.511144 2.184325 3.393911 13 C 3.248947 4.088090 3.792275 2.874940 2.527228 14 C 3.159688 3.600639 4.025646 4.218436 3.781501 15 H 3.043111 3.072991 4.200044 4.924992 4.227811 16 C 3.159355 3.599422 4.024496 3.674603 2.441365 17 H 3.780901 4.152228 4.529777 4.042544 2.700479 18 H 3.043185 3.072290 4.199566 4.604299 3.455024 19 H 3.781526 4.154188 4.531707 4.877057 4.664115 6 7 8 9 10 6 C 0.000000 7 C 2.527226 0.000000 8 C 2.874938 1.346718 0.000000 9 H 3.470492 3.393912 2.184326 0.000000 10 H 2.187606 3.923328 3.441899 2.492962 0.000000 11 H 3.499699 1.090284 2.129727 4.305716 5.013468 12 H 3.962736 2.134039 1.089277 2.458245 4.305716 13 C 1.488447 1.473064 2.468752 3.962738 3.499701 14 C 2.487516 2.441366 3.674605 5.305469 4.659769 15 H 2.779476 3.455020 4.604296 6.009080 4.932989 16 C 1.344024 3.781501 4.218434 4.572962 2.637421 17 H 2.137073 4.664118 4.877058 4.763310 2.435632 18 H 2.146220 4.227816 4.924993 5.563941 3.718597 19 H 3.487792 2.700477 4.042544 5.936075 5.614536 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 C 2.187604 3.470492 0.000000 14 C 2.637421 4.572963 1.344023 0.000000 15 H 3.718594 5.563940 2.146215 1.081350 0.000000 16 C 4.659770 5.305467 2.487517 2.943564 2.708866 17 H 5.614540 5.936075 3.487795 4.023995 3.732487 18 H 4.932995 6.009081 2.779485 2.708880 2.095648 19 H 2.435631 4.763311 2.137070 1.080466 1.798470 16 17 18 19 16 C 0.000000 17 H 1.080468 0.000000 18 H 1.081352 1.798468 0.000000 19 H 4.023994 5.104398 3.732500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916028 0.6112103 0.6089819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5571307909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000352 0.000000 0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113596633799E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000651354 0.000004977 -0.001146051 2 8 0.000063922 -0.000002838 -0.000203317 3 8 0.000864642 -0.000004115 -0.000700269 4 6 0.000050328 -0.000006805 -0.000104655 5 6 -0.000120888 0.000009705 0.000129123 6 6 -0.000261484 -0.000004837 0.000355080 7 6 -0.000121151 -0.000009426 0.000129136 8 6 0.000050248 0.000006802 -0.000104755 9 1 0.000018898 0.000001486 -0.000021775 10 1 -0.000011325 0.000001079 0.000013497 11 1 -0.000011361 -0.000001055 0.000013489 12 1 0.000018900 -0.000001507 -0.000021795 13 6 -0.000261771 0.000005537 0.000355474 14 6 -0.000391750 -0.000010869 0.000548481 15 1 -0.000040343 -0.000001769 0.000055379 16 6 -0.000390615 0.000011708 0.000547080 17 1 -0.000033621 0.000001177 0.000050239 18 1 -0.000040225 0.000001859 0.000055231 19 1 -0.000033758 -0.000001110 0.000050407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146051 RMS 0.000278652 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 = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590568 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 8.06181 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.990219 0.000132 -0.661775 2 8 0 3.153809 -0.000264 0.127577 3 8 0 1.609753 -0.002186 -2.013372 4 6 0 -2.874142 -0.729864 -0.507965 5 6 0 -1.902511 -1.416617 0.122861 6 6 0 -0.809281 -0.743507 0.845165 7 6 0 -1.903564 1.416505 0.121454 8 6 0 -2.874705 0.728403 -0.508656 9 1 0 -3.683412 -1.230408 -1.038107 10 1 0 -1.887181 -2.506779 0.127795 11 1 0 -1.889076 2.506682 0.125353 12 1 0 -3.684395 1.227818 -1.039221 13 6 0 -0.809756 0.744927 0.844309 14 6 0 0.136073 1.473025 1.462022 15 1 0 0.954246 1.049120 2.027868 16 6 0 0.136867 -1.470291 1.463939 17 1 0 0.147331 -2.550664 1.466740 18 1 0 0.954633 -1.045221 2.029501 19 1 0 0.145851 2.553406 1.463570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406064 0.000000 3 O 1.404128 2.639654 0.000000 4 C 4.921236 6.105115 4.785508 0.000000 5 C 4.216181 5.250948 4.347425 1.346713 0.000000 6 C 3.265129 4.095537 3.817396 2.468765 1.473076 7 C 4.216765 5.252075 4.348972 2.438255 2.833122 8 C 4.921515 6.105631 4.786261 1.458267 2.438254 9 H 5.817727 7.044123 5.520622 1.089271 2.134040 10 H 4.684256 5.629760 4.804802 2.129721 1.090282 11 H 4.685221 5.631649 4.807325 3.441900 3.923323 12 H 5.818155 7.044902 5.521765 2.184321 3.393903 13 C 3.265405 4.096201 3.818186 2.874951 2.527227 14 C 3.180847 3.613593 4.052943 4.218408 3.781430 15 H 3.067213 3.090370 4.226884 4.924610 4.227289 16 C 3.180521 3.612310 4.051717 3.674617 2.441400 17 H 3.799128 4.163750 4.554624 4.042781 2.700728 18 H 3.067274 3.089599 4.226337 4.604097 3.454923 19 H 3.799736 4.165803 4.556664 4.877209 4.664158 6 7 8 9 10 6 C 0.000000 7 C 2.527225 0.000000 8 C 2.874949 1.346714 0.000000 9 H 3.470507 3.393904 2.184322 0.000000 10 H 2.187606 3.923324 3.441901 2.492970 0.000000 11 H 3.499689 1.090281 2.129721 4.305708 5.013463 12 H 3.962741 2.134040 1.089271 2.458226 4.305708 13 C 1.488435 1.473076 2.468765 3.962744 3.499690 14 C 2.487413 2.441401 3.674619 5.305437 4.659675 15 H 2.778907 3.454919 4.604094 6.008687 4.932383 16 C 1.343983 3.781430 4.218406 4.572998 2.637491 17 H 2.137119 4.664161 4.877210 4.763604 2.435968 18 H 2.145944 4.227296 4.924613 5.563810 3.718676 19 H 3.487741 2.700727 4.042780 5.936235 5.614534 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 C 2.187604 3.470507 0.000000 14 C 2.637491 4.573000 1.343983 0.000000 15 H 3.718673 5.563808 2.145938 1.081334 0.000000 16 C 4.659675 5.305435 2.487414 2.943317 2.708054 17 H 5.614537 5.936236 3.487744 4.023708 3.731544 18 H 4.932391 6.008689 2.778917 2.708069 2.094341 19 H 2.435967 4.763605 2.137116 1.080426 1.798558 16 17 18 19 16 C 0.000000 17 H 1.080428 0.000000 18 H 1.081336 1.798555 0.000000 19 H 4.023707 5.104071 3.731557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817257 0.6096706 0.6059901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2609294977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000356 0.000000 0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114835966959E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.56D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000630660 0.000005366 -0.001103008 2 8 0.000052971 -0.000002979 -0.000187874 3 8 0.000839288 -0.000004280 -0.000670145 4 6 0.000044634 -0.000006359 -0.000093472 5 6 -0.000115554 0.000009350 0.000123106 6 6 -0.000250055 -0.000004856 0.000337289 7 6 -0.000115827 -0.000009079 0.000123152 8 6 0.000044549 0.000006367 -0.000093557 9 1 0.000017594 0.000001410 -0.000019875 10 1 -0.000010703 0.000001025 0.000012641 11 1 -0.000010739 -0.000001000 0.000012634 12 1 0.000017598 -0.000001429 -0.000019893 13 6 -0.000250346 0.000005525 0.000337706 14 6 -0.000376219 -0.000009968 0.000520998 15 1 -0.000039166 -0.000001443 0.000052938 16 6 -0.000375051 0.000010762 0.000519577 17 1 -0.000032226 0.000001031 0.000047413 18 1 -0.000039042 0.000001527 0.000052787 19 1 -0.000032366 -0.000000968 0.000047584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103008 RMS 0.000267507 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 = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004654510 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 8.30613 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.995349 0.000179 -0.670666 2 8 0 3.154802 -0.000315 0.124727 3 8 0 1.623377 -0.002260 -2.024653 4 6 0 -2.873390 -0.729868 -0.510045 5 6 0 -1.904898 -1.416610 0.125593 6 6 0 -0.814685 -0.743494 0.852461 7 6 0 -1.905957 1.416505 0.124187 8 6 0 -2.873955 0.728407 -0.510738 9 1 0 -3.680183 -1.230401 -1.043948 10 1 0 -1.889882 -2.506771 0.131058 11 1 0 -1.891787 2.506681 0.128616 12 1 0 -3.681167 1.227806 -1.045068 13 6 0 -0.815169 0.744927 0.851613 14 6 0 0.127993 1.472927 1.473425 15 1 0 0.944580 1.048541 2.041171 16 6 0 0.128812 -1.470173 1.475309 17 1 0 0.139091 -2.550509 1.478931 18 1 0 0.944996 -1.044621 2.042762 19 1 0 0.137575 2.553270 1.475809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406052 0.000000 3 O 1.404154 2.639148 0.000000 4 C 4.925788 6.105267 4.800455 0.000000 5 C 4.225310 5.254184 4.367227 1.346710 0.000000 6 C 3.281655 4.103503 3.843353 2.468780 1.473087 7 C 4.225868 5.255345 4.368822 2.438256 2.833115 8 C 4.926054 6.105797 4.801230 1.458275 2.438255 9 H 5.819392 7.042438 5.531534 1.089266 2.134042 10 H 4.692822 5.633045 4.823138 2.129715 1.090278 11 H 4.693744 5.634989 4.825736 3.441901 3.923314 12 H 5.819801 7.043236 5.532707 2.184317 3.393894 13 C 3.281919 4.104194 3.844177 2.874962 2.527223 14 C 3.202051 3.626430 4.080307 4.218384 3.781365 15 H 3.091479 3.107722 4.253924 4.924260 4.226811 16 C 3.201735 3.625075 4.078999 3.674629 2.441429 17 H 3.817391 4.175149 4.579496 4.042994 2.700952 18 H 3.091527 3.106875 4.253303 4.603908 3.454824 19 H 3.817978 4.177304 4.581656 4.877347 4.664196 6 7 8 9 10 6 C 0.000000 7 C 2.527222 0.000000 8 C 2.874960 1.346710 0.000000 9 H 3.470522 3.393896 2.184319 0.000000 10 H 2.187606 3.923315 3.441901 2.492977 0.000000 11 H 3.499676 1.090277 2.129714 4.305699 5.013453 12 H 3.962746 2.134042 1.089266 2.458208 4.305699 13 C 1.488421 1.473087 2.468780 3.962749 3.499678 14 C 2.487320 2.441430 3.674630 5.305408 4.659589 15 H 2.778387 3.454820 4.603904 6.008324 4.931830 16 C 1.343946 3.781365 4.218382 4.573028 2.637550 17 H 2.137161 4.664198 4.877347 4.763869 2.436269 18 H 2.145687 4.226820 4.924264 5.563683 3.718740 19 H 3.487694 2.700951 4.042994 5.936380 5.614530 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 C 2.187604 3.470522 0.000000 14 C 2.637551 4.573030 1.343946 0.000000 15 H 3.718738 5.563681 2.145680 1.081319 0.000000 16 C 4.659589 5.305406 2.487321 2.943101 2.707323 17 H 5.614533 5.936380 3.487697 4.023454 3.730695 18 H 4.931839 6.008328 2.778398 2.707339 2.093163 19 H 2.436270 4.763871 2.137158 1.080388 1.798638 16 17 18 19 16 C 0.000000 17 H 1.080390 0.000000 18 H 1.081321 1.798635 0.000000 19 H 4.023452 5.103779 3.730708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720341 0.6081003 0.6030009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9663279372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000360 0.000000 0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116024550260E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-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 16 0.000611362 0.000005793 -0.001063551 2 8 0.000043301 -0.000003146 -0.000174802 3 8 0.000816336 -0.000004463 -0.000642459 4 6 0.000039718 -0.000005994 -0.000083762 5 6 -0.000110888 0.000009019 0.000117880 6 6 -0.000239826 -0.000004854 0.000321405 7 6 -0.000111171 -0.000008760 0.000117953 8 6 0.000039636 0.000006010 -0.000083828 9 1 0.000016453 0.000001348 -0.000018220 10 1 -0.000010165 0.000000976 0.000011915 11 1 -0.000010202 -0.000000954 0.000011915 12 1 0.000016456 -0.000001365 -0.000018236 13 6 -0.000240123 0.000005505 0.000321842 14 6 -0.000362030 -0.000009255 0.000496156 15 1 -0.000038062 -0.000001183 0.000050649 16 6 -0.000360824 0.000010002 0.000494705 17 1 -0.000030945 0.000000915 0.000044883 18 1 -0.000037936 0.000001259 0.000050498 19 1 -0.000031090 -0.000000855 0.000045058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063551 RMS 0.000257402 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 = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004739169 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 8.55046 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.000518 0.000231 -0.679589 2 8 0 3.155691 -0.000371 0.121986 3 8 0 1.637168 -0.002339 -2.035943 4 6 0 -2.872703 -0.729871 -0.511994 5 6 0 -1.907291 -1.416602 0.128317 6 6 0 -0.820090 -0.743479 0.859698 7 6 0 -1.908357 1.416503 0.126913 8 6 0 -2.873270 0.728411 -0.512689 9 1 0 -3.677054 -1.230396 -1.049567 10 1 0 -1.892564 -2.506761 0.134264 11 1 0 -1.894480 2.506677 0.131822 12 1 0 -3.678041 1.227795 -1.050693 13 6 0 -0.820582 0.744925 0.858860 14 6 0 0.119904 1.472840 1.484738 15 1 0 0.934845 1.048017 2.054489 16 6 0 0.120748 -1.470068 1.486586 17 1 0 0.130855 -2.550367 1.490954 18 1 0 0.935292 -1.044076 2.056036 19 1 0 0.129300 2.553147 1.487881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406041 0.000000 3 O 1.404181 2.638669 0.000000 4 C 4.930458 6.105378 4.815669 0.000000 5 C 4.234513 5.257332 4.387180 1.346706 0.000000 6 C 3.298233 4.111359 3.869386 2.468794 1.473098 7 C 4.235041 5.258530 4.388827 2.438255 2.833105 8 C 4.930711 6.105924 4.816467 1.458282 2.438254 9 H 5.821181 7.040732 5.542745 1.089261 2.134044 10 H 4.701431 5.636225 4.841584 2.129709 1.090275 11 H 4.702304 5.638228 4.844266 3.441899 3.923302 12 H 5.821568 7.041552 5.543951 2.184313 3.393885 13 C 3.298485 4.112080 3.870249 2.874972 2.527217 14 C 3.223290 3.639155 4.107729 4.218362 3.781306 15 H 3.115879 3.125035 4.281138 4.923936 4.226372 16 C 3.222985 3.637723 4.106333 3.674639 2.441454 17 H 3.835681 4.186430 4.604392 4.043188 2.701155 18 H 3.115915 3.124107 4.280436 4.603731 3.454730 19 H 3.836243 4.188695 4.606681 4.877472 4.664228 6 7 8 9 10 6 C 0.000000 7 C 2.527216 0.000000 8 C 2.874970 1.346707 0.000000 9 H 3.470536 3.393887 2.184314 0.000000 10 H 2.187606 3.923303 3.441899 2.492984 0.000000 11 H 3.499662 1.090274 2.129708 4.305690 5.013440 12 H 3.962751 2.134045 1.089261 2.458191 4.305690 13 C 1.488404 1.473097 2.468794 3.962753 3.499664 14 C 2.487234 2.441455 3.674640 5.305382 4.659510 15 H 2.777909 3.454725 4.603726 6.007990 4.931324 16 C 1.343911 3.781306 4.218359 4.573054 2.637600 17 H 2.137200 4.664231 4.877472 4.764109 2.436541 18 H 2.145449 4.226382 4.923942 5.563562 3.718794 19 H 3.487650 2.701155 4.043188 5.936512 5.614525 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 C 2.187604 3.470536 0.000000 14 C 2.637601 4.573056 1.343911 0.000000 15 H 3.718792 5.563559 2.145441 1.081305 0.000000 16 C 4.659510 5.305379 2.487235 2.942909 2.706662 17 H 5.614527 5.936511 3.487654 4.023227 3.729925 18 H 4.931334 6.007995 2.777922 2.706678 2.092094 19 H 2.436542 4.764111 2.137197 1.080353 1.798712 16 17 18 19 16 C 0.000000 17 H 1.080355 0.000000 18 H 1.081307 1.798708 0.000000 19 H 4.023225 5.103516 3.729939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625289 0.6065001 0.6000154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6734245352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000363 0.000000 0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117167056301E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.83D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000593118 0.000006257 -0.001027061 2 8 0.000034661 -0.000003328 -0.000163652 3 8 0.000795285 -0.000004670 -0.000616771 4 6 0.000035480 -0.000005666 -0.000075291 5 6 -0.000106750 0.000008721 0.000113312 6 6 -0.000230594 -0.000004837 0.000307091 7 6 -0.000107040 -0.000008472 0.000113416 8 6 0.000035399 0.000005689 -0.000075343 9 1 0.000015456 0.000001289 -0.000016768 10 1 -0.000009697 0.000000935 0.000011295 11 1 -0.000009736 -0.000000913 0.000011299 12 1 0.000015459 -0.000001303 -0.000016781 13 6 -0.000230899 0.000005465 0.000307546 14 6 -0.000348911 -0.000008694 0.000473495 15 1 -0.000037016 -0.000000969 0.000048497 16 6 -0.000347666 0.000009397 0.000472008 17 1 -0.000029757 0.000000818 0.000042593 18 1 -0.000036884 0.000001044 0.000048344 19 1 -0.000029908 -0.000000764 0.000042772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027061 RMS 0.000248142 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 = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004844331 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 8.79479 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.005719 0.000290 -0.688539 2 8 0 3.156482 -0.000432 0.119339 3 8 0 1.651122 -0.002426 -2.047235 4 6 0 -2.872076 -0.729874 -0.513824 5 6 0 -1.909692 -1.416592 0.131038 6 6 0 -0.825498 -0.743464 0.866884 7 6 0 -1.910765 1.416500 0.129637 8 6 0 -2.872645 0.728414 -0.514520 9 1 0 -3.674016 -1.230390 -1.054984 10 1 0 -1.895233 -2.506750 0.137427 11 1 0 -1.897161 2.506672 0.134987 12 1 0 -3.675004 1.227785 -1.056115 13 6 0 -0.825999 0.744923 0.866056 14 6 0 0.111808 1.472763 1.495960 15 1 0 0.925051 1.047539 2.067808 16 6 0 0.112680 -1.469973 1.497771 17 1 0 0.122627 -2.550238 1.502815 18 1 0 0.925533 -1.043578 2.069308 19 1 0 0.121030 2.553037 1.499795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406031 0.000000 3 O 1.404208 2.638210 0.000000 4 C 4.935236 6.105448 4.831133 0.000000 5 C 4.243785 5.260396 4.407283 1.346704 0.000000 6 C 3.314860 4.119112 3.895494 2.468809 1.473109 7 C 4.244280 5.261635 4.408986 2.438253 2.833093 8 C 4.935472 6.106011 4.831957 1.458288 2.438252 9 H 5.823079 7.039001 5.554237 1.089256 2.134047 10 H 4.710085 5.639307 4.860146 2.129703 1.090272 11 H 4.710904 5.641376 4.862919 3.441896 3.923287 12 H 5.823442 7.039845 5.555480 2.184308 3.393875 13 C 3.315097 4.119866 3.896398 2.874982 2.527210 14 C 3.244551 3.651771 4.135203 4.218342 3.781250 15 H 3.140386 3.142302 4.308502 4.923637 4.225967 16 C 3.244260 3.650254 4.133711 3.674647 2.441475 17 H 3.853993 4.197594 4.629308 4.043365 2.701341 18 H 3.140411 3.141284 4.307714 4.603565 3.454639 19 H 3.854526 4.199980 4.631737 4.877587 4.664256 6 7 8 9 10 6 C 0.000000 7 C 2.527208 0.000000 8 C 2.874980 1.346704 0.000000 9 H 3.470551 3.393877 2.184310 0.000000 10 H 2.187606 3.923288 3.441896 2.492991 0.000000 11 H 3.499646 1.090271 2.129702 4.305680 5.013423 12 H 3.962756 2.134047 1.089256 2.458176 4.305679 13 C 1.488387 1.473108 2.468809 3.962758 3.499648 14 C 2.487155 2.441476 3.674649 5.305357 4.659437 15 H 2.777469 3.454634 4.603559 6.007679 4.930857 16 C 1.343880 3.781250 4.218339 4.573076 2.637643 17 H 2.137237 4.664259 4.877586 4.764328 2.436788 18 H 2.145227 4.225978 4.923644 5.563447 3.718838 19 H 3.487608 2.701341 4.043366 5.936631 5.614518 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 C 2.187604 3.470551 0.000000 14 C 2.637645 4.573078 1.343880 0.000000 15 H 3.718837 5.563443 2.145219 1.081292 0.000000 16 C 4.659437 5.305355 2.487156 2.942737 2.706060 17 H 5.614520 5.936630 3.487612 4.023022 3.729223 18 H 4.930869 6.007686 2.777483 2.706076 2.091118 19 H 2.436790 4.764331 2.137234 1.080320 1.798781 16 17 18 19 16 C 0.000000 17 H 1.080322 0.000000 18 H 1.081294 1.798777 0.000000 19 H 4.023019 5.103276 3.729237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532100 0.6048713 0.5970351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3823104529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000366 0.000000 0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118267253769E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.86D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000575644 0.000006730 -0.000992986 2 8 0.000026819 -0.000003516 -0.000154028 3 8 0.000775695 -0.000004883 -0.000592669 4 6 0.000031843 -0.000005403 -0.000067836 5 6 -0.000103049 0.000008446 0.000109253 6 6 -0.000222121 -0.000004821 0.000294028 7 6 -0.000103348 -0.000008207 0.000109383 8 6 0.000031758 0.000005432 -0.000067869 9 1 0.000014578 0.000001240 -0.000015481 10 1 -0.000009291 0.000000899 0.000010763 11 1 -0.000009331 -0.000000879 0.000010772 12 1 0.000014580 -0.000001252 -0.000015490 13 6 -0.000222435 0.000005430 0.000294510 14 6 -0.000336653 -0.000008249 0.000452609 15 1 -0.000036003 -0.000000795 0.000046451 16 6 -0.000335370 0.000008911 0.000451087 17 1 -0.000028647 0.000000743 0.000040511 18 1 -0.000035864 0.000000866 0.000046296 19 1 -0.000028805 -0.000000693 0.000040697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992986 RMS 0.000239554 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 = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004973184 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 9.03912 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.010948 0.000355 -0.697512 2 8 0 3.157176 -0.000500 0.116776 3 8 0 1.665236 -0.002520 -2.058525 4 6 0 -2.871502 -0.729877 -0.515543 5 6 0 -1.912104 -1.416582 0.133761 6 6 0 -0.830908 -0.743448 0.874021 7 6 0 -1.913184 1.416495 0.132363 8 6 0 -2.872073 0.728416 -0.516240 9 1 0 -3.671058 -1.230385 -1.060215 10 1 0 -1.897896 -2.506737 0.140557 11 1 0 -1.899835 2.506666 0.138120 12 1 0 -3.672048 1.227775 -1.061351 13 6 0 -0.831420 0.744919 0.873204 14 6 0 0.103708 1.472694 1.507093 15 1 0 0.915211 1.047101 2.081113 16 6 0 0.104611 -1.469886 1.508865 17 1 0 0.114410 -2.550118 1.514523 18 1 0 0.915728 -1.043119 2.082563 19 1 0 0.112769 2.552936 1.511560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406023 0.000000 3 O 1.404237 2.637768 0.000000 4 C 4.940108 6.105470 4.846837 0.000000 5 C 4.253124 5.263380 4.427533 1.346701 0.000000 6 C 3.331533 4.126767 3.921676 2.468825 1.473118 7 C 4.253582 5.264662 4.429299 2.438251 2.833078 8 C 4.940327 6.106052 4.847689 1.458293 2.438249 9 H 5.825072 7.037236 5.565996 1.089250 2.134050 10 H 4.718785 5.642299 4.878829 2.129697 1.090269 11 H 4.719545 5.644439 4.881700 3.441892 3.923270 12 H 5.825409 7.038106 5.567278 2.184304 3.393866 13 C 3.331753 4.127557 3.922625 2.874992 2.527200 14 C 3.265827 3.664280 4.162723 4.218323 3.781198 15 H 3.164976 3.159509 4.335994 4.923359 4.225591 16 C 3.265552 3.662671 4.161128 3.674655 2.441494 17 H 3.872321 4.208643 4.654244 4.043528 2.701512 18 H 3.164990 3.158395 4.335114 4.603410 3.454553 19 H 3.872822 4.211160 4.656825 4.877692 4.664280 6 7 8 9 10 6 C 0.000000 7 C 2.527199 0.000000 8 C 2.874989 1.346702 0.000000 9 H 3.470566 3.393868 2.184305 0.000000 10 H 2.187606 3.923271 3.441892 2.492997 0.000000 11 H 3.499628 1.090268 2.129696 4.305669 5.013404 12 H 3.962760 2.134050 1.089250 2.458161 4.305669 13 C 1.488368 1.473118 2.468824 3.962762 3.499630 14 C 2.487082 2.441495 3.674657 5.305334 4.659368 15 H 2.777061 3.454548 4.603403 6.007391 4.930425 16 C 1.343851 3.781198 4.218321 4.573096 2.637681 17 H 2.137271 4.664282 4.877691 4.764529 2.437014 18 H 2.145021 4.225604 4.923368 5.563338 3.718876 19 H 3.487568 2.701512 4.043529 5.936741 5.614509 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 C 2.187604 3.470566 0.000000 14 C 2.637683 4.573099 1.343851 0.000000 15 H 3.718876 5.563333 2.145012 1.081279 0.000000 16 C 4.659368 5.305332 2.487083 2.942581 2.705506 17 H 5.614511 5.936739 3.487572 4.022834 3.728578 18 H 4.930439 6.007400 2.777077 2.705524 2.090221 19 H 2.437017 4.764532 2.137268 1.080289 1.798844 16 17 18 19 16 C 0.000000 17 H 1.080292 0.000000 18 H 1.081281 1.798840 0.000000 19 H 4.022831 5.103055 3.728592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5440772 0.6032147 0.5940610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0930723587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000368 0.000000 0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119328108763E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.82D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000558705 0.000007250 -0.000960821 2 8 0.000019571 -0.000003725 -0.000145585 3 8 0.000757172 -0.000005127 -0.000569800 4 6 0.000028688 -0.000005161 -0.000061218 5 6 -0.000099668 0.000008197 0.000105604 6 6 -0.000214259 -0.000004775 0.000281971 7 6 -0.000099977 -0.000007966 0.000105762 8 6 0.000028599 0.000005197 -0.000061231 9 1 0.000013801 0.000001197 -0.000014328 10 1 -0.000008925 0.000000868 0.000010295 11 1 -0.000008968 -0.000000850 0.000010308 12 1 0.000013803 -0.000001208 -0.000014339 13 6 -0.000214581 0.000005367 0.000282474 14 6 -0.000325027 -0.000007882 0.000433130 15 1 -0.000035011 -0.000000655 0.000044500 16 6 -0.000323692 0.000008503 0.000431561 17 1 -0.000027600 0.000000682 0.000038592 18 1 -0.000034868 0.000000722 0.000044343 19 1 -0.000027762 -0.000000635 0.000038782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960821 RMS 0.000231485 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 = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005122178 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 9.28345 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.016200 0.000429 -0.706505 2 8 0 3.157772 -0.000574 0.114288 3 8 0 1.679509 -0.002622 -2.069809 4 6 0 -2.870976 -0.729879 -0.517160 5 6 0 -1.914526 -1.416571 0.136489 6 6 0 -0.836323 -0.743432 0.881115 7 6 0 -1.915615 1.416490 0.135095 8 6 0 -2.871550 0.728419 -0.517857 9 1 0 -3.668172 -1.230380 -1.065276 10 1 0 -1.900554 -2.506724 0.143665 11 1 0 -1.902507 2.506659 0.141233 12 1 0 -3.669165 1.227766 -1.066417 13 6 0 -0.836844 0.744915 0.880310 14 6 0 0.095609 1.472631 1.518139 15 1 0 0.905333 1.046696 2.094391 16 6 0 0.096544 -1.469805 1.519868 17 1 0 0.106208 -2.550006 1.526086 18 1 0 0.905888 -1.042694 2.095787 19 1 0 0.104518 2.552842 1.523184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406018 0.000000 3 O 1.404268 2.637337 0.000000 4 C 4.945067 6.105441 4.862770 0.000000 5 C 4.262527 5.266284 4.447931 1.346700 0.000000 6 C 3.348246 4.134326 3.947931 2.468840 1.473128 7 C 4.262944 5.267614 4.449764 2.438248 2.833062 8 C 4.945266 6.106043 4.863652 1.458297 2.438246 9 H 5.827151 7.035432 5.578007 1.089245 2.134053 10 H 4.727533 5.645203 4.897636 2.129692 1.090266 11 H 4.728225 5.647421 4.900616 3.441887 3.923251 12 H 5.827458 7.036330 5.579333 2.184298 3.393856 13 C 3.348448 4.135155 3.948930 2.875001 2.527190 14 C 3.287110 3.676680 4.190284 4.218307 3.781148 15 H 3.189627 3.176644 4.363597 4.923101 4.225241 16 C 3.286853 3.674971 4.188577 3.674663 2.441510 17 H 3.890662 4.219576 4.679198 4.043679 2.701670 18 H 3.189630 3.175427 4.362618 4.603265 3.454471 19 H 3.891125 4.222236 4.681943 4.877789 4.664300 6 7 8 9 10 6 C 0.000000 7 C 2.527188 0.000000 8 C 2.874998 1.346700 0.000000 9 H 3.470580 3.393858 2.184300 0.000000 10 H 2.187606 3.923252 3.441887 2.493003 0.000000 11 H 3.499609 1.090265 2.129690 4.305659 5.013384 12 H 3.962763 2.134054 1.089245 2.458146 4.305658 13 C 1.488347 1.473127 2.468840 3.962766 3.499612 14 C 2.487012 2.441512 3.674665 5.305313 4.659304 15 H 2.776681 3.454466 4.603258 6.007122 4.930023 16 C 1.343824 3.781148 4.218304 4.573115 2.637715 17 H 2.137303 4.664303 4.877788 4.764715 2.437223 18 H 2.144828 4.225256 4.923111 5.563234 3.718909 19 H 3.487528 2.701671 4.043681 5.936842 5.614499 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 C 2.187604 3.470580 0.000000 14 C 2.637717 4.573118 1.343825 0.000000 15 H 3.718909 5.563229 2.144818 1.081268 0.000000 16 C 4.659303 5.305310 2.487013 2.942436 2.704994 17 H 5.614501 5.936840 3.487532 4.022659 3.727980 18 H 4.930039 6.007132 2.776698 2.705012 2.089391 19 H 2.437227 4.764719 2.137300 1.080259 1.798904 16 17 18 19 16 C 0.000000 17 H 1.080263 0.000000 18 H 1.081270 1.798899 0.000000 19 H 4.022656 5.102849 3.727995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351295 0.6015316 0.5910943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8057916685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000370 0.000000 0.000498 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120351892269E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=7.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000542087 0.000007803 -0.000930117 2 8 0.000012756 -0.000003948 -0.000138031 3 8 0.000739389 -0.000005391 -0.000547860 4 6 0.000025938 -0.000004967 -0.000055273 5 6 -0.000096534 0.000007970 0.000102256 6 6 -0.000206834 -0.000004732 0.000270670 7 6 -0.000096855 -0.000007749 0.000102440 8 6 0.000025850 0.000005009 -0.000055269 9 1 0.000013102 0.000001158 -0.000013281 10 1 -0.000008596 0.000000841 0.000009884 11 1 -0.000008640 -0.000000823 0.000009901 12 1 0.000013104 -0.000001167 -0.000013290 13 6 -0.000207164 0.000005306 0.000271200 14 6 -0.000313864 -0.000007586 0.000414750 15 1 -0.000034027 -0.000000539 0.000042624 16 6 -0.000312479 0.000008169 0.000413134 17 1 -0.000026593 0.000000633 0.000036801 18 1 -0.000033877 0.000000602 0.000042461 19 1 -0.000026763 -0.000000589 0.000036999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930117 RMS 0.000223806 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 = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005294546 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 9.52777 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.021469 0.000510 -0.715517 2 8 0 3.158269 -0.000655 0.111868 3 8 0 1.693939 -0.002734 -2.081085 4 6 0 -2.870494 -0.729880 -0.518681 5 6 0 -1.916960 -1.416559 0.139226 6 6 0 -0.841741 -0.743415 0.888168 7 6 0 -1.918058 1.416485 0.137837 8 6 0 -2.871071 0.728421 -0.519378 9 1 0 -3.665351 -1.230375 -1.070179 10 1 0 -1.903214 -2.506710 0.146758 11 1 0 -1.905181 2.506651 0.144332 12 1 0 -3.666346 1.227757 -1.071323 13 6 0 -0.842274 0.744911 0.887375 14 6 0 0.087512 1.472572 1.529096 15 1 0 0.895426 1.046319 2.107629 16 6 0 0.088482 -1.469728 1.530780 17 1 0 0.098023 -2.549900 1.537509 18 1 0 0.896024 -1.042298 2.108969 19 1 0 0.096282 2.552753 1.534674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406016 0.000000 3 O 1.404301 2.636913 0.000000 4 C 4.950103 6.105354 4.878924 0.000000 5 C 4.271990 5.269107 4.468476 1.346698 0.000000 6 C 3.364997 4.141788 3.974260 2.468855 1.473137 7 C 4.272362 5.270489 4.470383 2.438244 2.833044 8 C 4.950280 6.105978 4.879839 1.458301 2.438242 9 H 5.829305 7.033579 5.590262 1.089240 2.134056 10 H 4.736329 5.648021 4.916573 2.129686 1.090264 11 H 4.736947 5.650324 4.919671 3.441882 3.923231 12 H 5.829578 7.034509 5.591635 2.184293 3.393846 13 C 3.365178 4.142659 3.975312 2.875009 2.527178 14 C 3.308390 3.688967 4.217883 4.218292 3.781101 15 H 3.214318 3.193693 4.391293 4.922859 4.224913 16 C 3.308155 3.687150 4.216056 3.674671 2.441526 17 H 3.909011 4.230391 4.704171 4.043821 2.701817 18 H 3.214311 3.192363 4.390206 4.603130 3.454394 19 H 3.909431 4.233206 4.707094 4.877879 4.664317 6 7 8 9 10 6 C 0.000000 7 C 2.527176 0.000000 8 C 2.875007 1.346699 0.000000 9 H 3.470594 3.393848 2.184295 0.000000 10 H 2.187607 3.923233 3.441882 2.493009 0.000000 11 H 3.499589 1.090262 2.129685 4.305648 5.013362 12 H 3.962766 2.134057 1.089240 2.458133 4.305647 13 C 1.488326 1.473136 2.468854 3.962769 3.499592 14 C 2.486945 2.441528 3.674673 5.305293 4.659241 15 H 2.776325 3.454388 4.603121 6.006870 4.929647 16 C 1.343799 3.781100 4.218289 4.573133 2.637746 17 H 2.137333 4.664319 4.877878 4.764889 2.437418 18 H 2.144647 4.224929 4.922870 5.563137 3.718939 19 H 3.487489 2.701818 4.043822 5.936935 5.614487 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 C 2.187605 3.470594 0.000000 14 C 2.637749 4.573135 1.343800 0.000000 15 H 3.718939 5.563131 2.144637 1.081257 0.000000 16 C 4.659241 5.305290 2.486946 2.942300 2.704516 17 H 5.614489 5.936933 3.487494 4.022494 3.727423 18 H 4.929663 6.006881 2.776343 2.704535 2.088617 19 H 2.437422 4.764893 2.137330 1.080232 1.798959 16 17 18 19 16 C 0.000000 17 H 1.080235 0.000000 18 H 1.081259 1.798954 0.000000 19 H 4.022491 5.102655 3.727438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5263661 0.5998229 0.5881362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5205458933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000372 0.000001 0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121340283924E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.62D-09 Max=6.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000525637 0.000008393 -0.000900492 2 8 0.000006218 -0.000004188 -0.000131128 3 8 0.000722071 -0.000005678 -0.000526580 4 6 0.000023508 -0.000004807 -0.000049861 5 6 -0.000093565 0.000007760 0.000099103 6 6 -0.000199718 -0.000004677 0.000259958 7 6 -0.000093892 -0.000007548 0.000099321 8 6 0.000023416 0.000004856 -0.000049840 9 1 0.000012465 0.000001122 -0.000012316 10 1 -0.000008297 0.000000817 0.000009517 11 1 -0.000008344 -0.000000801 0.000009541 12 1 0.000012466 -0.000001131 -0.000012321 13 6 -0.000200064 0.000005241 0.000260511 14 6 -0.000303005 -0.000007333 0.000397192 15 1 -0.000033039 -0.000000443 0.000040806 16 6 -0.000301562 0.000007874 0.000395516 17 1 -0.000025615 0.000000593 0.000035109 18 1 -0.000032886 0.000000504 0.000040646 19 1 -0.000025795 -0.000000553 0.000035316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900492 RMS 0.000216406 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 = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005494631 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 9.77210 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.026752 0.000601 -0.724547 2 8 0 3.158663 -0.000745 0.109515 3 8 0 1.708528 -0.002856 -2.092350 4 6 0 -2.870053 -0.729881 -0.520110 5 6 0 -1.919407 -1.416547 0.141975 6 6 0 -0.847163 -0.743397 0.895181 7 6 0 -1.920515 1.416479 0.140592 8 6 0 -2.870633 0.728422 -0.520807 9 1 0 -3.662590 -1.230371 -1.074932 10 1 0 -1.905877 -2.506695 0.149845 11 1 0 -1.907860 2.506643 0.147427 12 1 0 -3.663588 1.227748 -1.076080 13 6 0 -0.847708 0.744905 0.894403 14 6 0 0.079422 1.472516 1.539966 15 1 0 0.885501 1.045965 2.120815 16 6 0 0.080430 -1.469655 1.541601 17 1 0 0.089859 -2.549799 1.548798 18 1 0 0.886143 -1.041925 2.122095 19 1 0 0.088061 2.552670 1.546033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406017 0.000000 3 O 1.404337 2.636495 0.000000 4 C 4.955210 6.105202 4.895295 0.000000 5 C 4.281512 5.271845 4.489170 1.346697 0.000000 6 C 3.381781 4.149150 4.000662 2.468870 1.473146 7 C 4.281833 5.273286 4.491157 2.438239 2.833026 8 C 4.955362 6.105850 4.896247 1.458304 2.438237 9 H 5.831525 7.031671 5.602753 1.089235 2.134060 10 H 4.745174 5.650751 4.935643 2.129681 1.090261 11 H 4.745710 5.653149 4.938871 3.441876 3.923210 12 H 5.831761 7.032634 5.604179 2.184288 3.393835 13 C 3.381939 4.150067 4.001773 2.875017 2.527165 14 C 3.329662 3.701137 4.245518 4.218277 3.781055 15 H 3.239032 3.210638 4.419068 4.922632 4.224605 16 C 3.329452 3.699201 4.243559 3.674679 2.441540 17 H 3.927365 4.241081 4.729161 4.043954 2.701956 18 H 3.239016 3.209187 4.417864 4.603002 3.454321 19 H 3.927736 4.244067 4.732278 4.877964 4.664332 6 7 8 9 10 6 C 0.000000 7 C 2.527163 0.000000 8 C 2.875014 1.346698 0.000000 9 H 3.470608 3.393838 2.184290 0.000000 10 H 2.187607 3.923212 3.441876 2.493014 0.000000 11 H 3.499568 1.090259 2.129680 4.305637 5.013339 12 H 3.962769 2.134061 1.089235 2.458119 4.305636 13 C 1.488303 1.473145 2.468869 3.962771 3.499571 14 C 2.486881 2.441543 3.674681 5.305274 4.659181 15 H 2.775990 3.454314 4.602993 6.006633 4.929292 16 C 1.343777 3.781054 4.218274 4.573150 2.637774 17 H 2.137361 4.664334 4.877962 4.765053 2.437600 18 H 2.144478 4.224622 4.922644 5.563045 3.718966 19 H 3.487450 2.701957 4.043956 5.937023 5.614473 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 C 2.187605 3.470608 0.000000 14 C 2.637778 4.573153 1.343777 0.000000 15 H 3.718966 5.563038 2.144467 1.081247 0.000000 16 C 4.659180 5.305271 2.486882 2.942171 2.704066 17 H 5.614475 5.937021 3.487455 4.022338 3.726899 18 H 4.929310 6.006646 2.776010 2.704087 2.087891 19 H 2.437605 4.765057 2.137358 1.080206 1.799012 16 17 18 19 16 C 0.000000 17 H 1.080210 0.000000 18 H 1.081250 1.799006 0.000000 19 H 4.022334 5.102470 3.726915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177863 0.5980897 0.5851876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2374085582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000374 0.000001 0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122294471763E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000509229 0.000009003 -0.000871623 2 8 -0.000000171 -0.000004436 -0.000124721 3 8 0.000705005 -0.000005980 -0.000505700 4 6 0.000021334 -0.000004649 -0.000044887 5 6 -0.000090731 0.000007561 0.000096147 6 6 -0.000192782 -0.000004621 0.000249614 7 6 -0.000091083 -0.000007357 0.000096399 8 6 0.000021241 0.000004705 -0.000044849 9 1 0.000011877 0.000001091 -0.000011420 10 1 -0.000008012 0.000000795 0.000009173 11 1 -0.000008061 -0.000000780 0.000009199 12 1 0.000011877 -0.000001098 -0.000011423 13 6 -0.000193139 0.000005169 0.000250202 14 6 -0.000292333 -0.000007115 0.000380259 15 1 -0.000032039 -0.000000363 0.000039032 16 6 -0.000290826 0.000007620 0.000378526 17 1 -0.000024662 0.000000560 0.000033498 18 1 -0.000031876 0.000000419 0.000038862 19 1 -0.000024847 -0.000000524 0.000033712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871623 RMS 0.000209197 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 = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005720689 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 10.01643 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.032046 0.000702 -0.733594 2 8 0 3.158950 -0.000843 0.107226 3 8 0 1.723279 -0.002989 -2.103601 4 6 0 -2.869650 -0.729882 -0.521452 5 6 0 -1.921868 -1.416534 0.144738 6 6 0 -0.852587 -0.743379 0.902157 7 6 0 -1.922986 1.416473 0.143363 8 6 0 -2.870234 0.728424 -0.522147 9 1 0 -3.659885 -1.230366 -1.079542 10 1 0 -1.908548 -2.506680 0.152930 11 1 0 -1.910547 2.506634 0.150523 12 1 0 -3.660886 1.227740 -1.080693 13 6 0 -0.853146 0.744900 0.901395 14 6 0 0.071341 1.472462 1.550747 15 1 0 0.875566 1.045632 2.133940 16 6 0 0.072390 -1.469584 1.552329 17 1 0 0.081719 -2.549702 1.559956 18 1 0 0.876257 -1.041572 2.135155 19 1 0 0.079860 2.552590 1.557268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406021 0.000000 3 O 1.404375 2.636079 0.000000 4 C 4.960381 6.104978 4.911881 0.000000 5 C 4.291091 5.274495 4.510015 1.346697 0.000000 6 C 3.398595 4.156405 4.027139 2.468884 1.473154 7 C 4.291356 5.275998 4.512091 2.438235 2.833007 8 C 4.960507 6.105653 4.912873 1.458306 2.438233 9 H 5.833806 7.029699 5.615479 1.089230 2.134063 10 H 4.754068 5.653392 4.954853 2.129676 1.090258 11 H 4.754513 5.655892 4.958223 3.441870 3.923189 12 H 5.834001 7.030699 5.616963 2.184282 3.393825 13 C 3.398728 4.157373 4.028313 2.875024 2.527151 14 C 3.350919 3.713181 4.273186 4.218264 3.781010 15 H 3.263752 3.227463 4.446907 4.922418 4.224313 16 C 3.350737 3.711115 4.271085 3.674687 2.441555 17 H 3.945720 4.251641 4.754168 4.044080 2.702086 18 H 3.263726 3.225880 4.445577 4.602883 3.454252 19 H 3.946037 4.254813 4.757496 4.878043 4.664343 6 7 8 9 10 6 C 0.000000 7 C 2.527149 0.000000 8 C 2.875021 1.346697 0.000000 9 H 3.470621 3.393828 2.184284 0.000000 10 H 2.187607 3.923191 3.441870 2.493020 0.000000 11 H 3.499546 1.090256 2.129675 4.305626 5.013316 12 H 3.962770 2.134064 1.089230 2.458106 4.305625 13 C 1.488279 1.473153 2.468883 3.962773 3.499549 14 C 2.486818 2.441558 3.674689 5.305257 4.659122 15 H 2.775673 3.454245 4.602872 6.006409 4.928956 16 C 1.343755 3.781009 4.218261 4.573166 2.637802 17 H 2.137388 4.664345 4.878041 4.765207 2.437772 18 H 2.144319 4.224332 4.922431 5.562958 3.718991 19 H 3.487412 2.702088 4.044082 5.937105 5.614458 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 C 2.187605 3.470621 0.000000 14 C 2.637806 4.573170 1.343756 0.000000 15 H 3.718991 5.562951 2.144307 1.081238 0.000000 16 C 4.659121 5.305253 2.486819 2.942046 2.703640 17 H 5.614460 5.937103 3.487417 4.022188 3.726403 18 H 4.928976 6.006423 2.775694 2.703662 2.087204 19 H 2.437778 4.765212 2.137385 1.080181 1.799061 16 17 18 19 16 C 0.000000 17 H 1.080186 0.000000 18 H 1.081241 1.799056 0.000000 19 H 4.022184 5.102293 3.726419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5093893 0.5963327 0.5822496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9564537975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000375 0.000001 0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123215245025E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000492742 0.000009644 -0.000843219 2 8 -0.000006450 -0.000004697 -0.000118604 3 8 0.000687986 -0.000006302 -0.000485123 4 6 0.000019342 -0.000004512 -0.000040248 5 6 -0.000087966 0.000007372 0.000093272 6 6 -0.000185966 -0.000004547 0.000239564 7 6 -0.000088334 -0.000007175 0.000093556 8 6 0.000019247 0.000004573 -0.000040194 9 1 0.000011322 0.000001062 -0.000010573 10 1 -0.000007743 0.000000775 0.000008854 11 1 -0.000007794 -0.000000760 0.000008885 12 1 0.000011322 -0.000001067 -0.000010573 13 6 -0.000186335 0.000005082 0.000240184 14 6 -0.000281732 -0.000006911 0.000363756 15 1 -0.000031016 -0.000000296 0.000037287 16 6 -0.000280154 0.000007380 0.000361955 17 1 -0.000023717 0.000000532 0.000031943 18 1 -0.000030845 0.000000348 0.000037112 19 1 -0.000023910 -0.000000499 0.000032166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843219 RMS 0.000202104 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 = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005967047 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 10.26076 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.037345 0.000814 -0.742659 2 8 0 3.159121 -0.000951 0.105003 3 8 0 1.738195 -0.003135 -2.114839 4 6 0 -2.869285 -0.729882 -0.522707 5 6 0 -1.924343 -1.416521 0.147518 6 6 0 -0.858013 -0.743361 0.909096 7 6 0 -1.925472 1.416466 0.146151 8 6 0 -2.869872 0.728425 -0.523401 9 1 0 -3.657235 -1.230361 -1.084014 10 1 0 -1.911226 -2.506665 0.156020 11 1 0 -1.913244 2.506626 0.153624 12 1 0 -3.658239 1.227732 -1.085167 13 6 0 -0.858586 0.744894 0.908350 14 6 0 0.063273 1.472409 1.561439 15 1 0 0.865630 1.045315 2.146991 16 6 0 0.064366 -1.469515 1.562964 17 1 0 0.073606 -2.549608 1.570985 18 1 0 0.866373 -1.041237 2.148137 19 1 0 0.071681 2.552512 1.568380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406028 0.000000 3 O 1.404416 2.635666 0.000000 4 C 4.965614 6.104674 4.928683 0.000000 5 C 4.300724 5.277049 4.531016 1.346696 0.000000 6 C 3.415434 4.163545 4.053692 2.468898 1.473161 7 C 4.300927 5.278622 4.533189 2.438230 2.832988 8 C 4.965710 6.105378 4.929719 1.458308 2.438228 9 H 5.836143 7.027654 5.628441 1.089224 2.134067 10 H 4.763013 5.655938 4.974207 2.129672 1.090256 11 H 4.763357 5.658550 4.977733 3.441863 3.923167 12 H 5.836293 7.028696 5.629987 2.184276 3.393815 13 C 3.415539 4.164568 4.054935 2.875030 2.527136 14 C 3.372154 3.725087 4.300885 4.218252 3.780966 15 H 3.288461 3.244147 4.474797 4.922215 4.224035 16 C 3.372004 3.722880 4.298628 3.674696 2.441569 17 H 3.964073 4.262061 4.779193 4.044200 2.702211 18 H 3.288426 3.242419 4.473331 4.602770 3.454187 19 H 3.964329 4.265435 4.782751 4.878119 4.664353 6 7 8 9 10 6 C 0.000000 7 C 2.527134 0.000000 8 C 2.875027 1.346697 0.000000 9 H 3.470634 3.393819 2.184278 0.000000 10 H 2.187607 3.923170 3.441863 2.493026 0.000000 11 H 3.499523 1.090254 2.129670 4.305615 5.013292 12 H 3.962771 2.134068 1.089225 2.458094 4.305615 13 C 1.488255 1.473161 2.468897 3.962775 3.499527 14 C 2.486757 2.441572 3.674698 5.305240 4.659065 15 H 2.775372 3.454180 4.602759 6.006197 4.928637 16 C 1.343736 3.780965 4.218248 4.573183 2.637829 17 H 2.137414 4.664355 4.878116 4.765355 2.437936 18 H 2.144169 4.224056 4.922230 5.562877 3.719015 19 H 3.487373 2.702213 4.044203 5.937183 5.614442 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 C 2.187605 3.470634 0.000000 14 C 2.637833 4.573187 1.343737 0.000000 15 H 3.719016 5.562869 2.144156 1.081230 0.000000 16 C 4.659064 5.305236 2.486758 2.941925 2.703235 17 H 5.614444 5.937180 3.487378 4.022042 3.725930 18 H 4.928659 6.006212 2.775395 2.703257 2.086552 19 H 2.437943 4.765360 2.137410 1.080158 1.799108 16 17 18 19 16 C 0.000000 17 H 1.080163 0.000000 18 H 1.081233 1.799102 0.000000 19 H 4.022038 5.102122 3.725948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5011749 0.5945528 0.5793231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6777523148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000376 0.000001 0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124103079741E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000476143 0.000010315 -0.000815093 2 8 -0.000012720 -0.000004971 -0.000112687 3 8 0.000670882 -0.000006644 -0.000464662 4 6 0.000017485 -0.000004394 -0.000035874 5 6 -0.000085245 0.000007189 0.000090449 6 6 -0.000179183 -0.000004476 0.000229690 7 6 -0.000085632 -0.000007000 0.000090766 8 6 0.000017387 0.000004461 -0.000035802 9 1 0.000010790 0.000001034 -0.000009765 10 1 -0.000007484 0.000000755 0.000008550 11 1 -0.000007537 -0.000000741 0.000008585 12 1 0.000010790 -0.000001038 -0.000009765 13 6 -0.000179569 0.000004999 0.000230346 14 6 -0.000271127 -0.000006720 0.000347547 15 1 -0.000029968 -0.000000238 0.000035565 16 6 -0.000269471 0.000007151 0.000345670 17 1 -0.000022774 0.000000509 0.000030431 18 1 -0.000029788 0.000000286 0.000035384 19 1 -0.000022977 -0.000000479 0.000030664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815093 RMS 0.000195074 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 = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006245812 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 10.50509 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.042649 0.000939 -0.751741 2 8 0 3.159169 -0.001070 0.102847 3 8 0 1.753281 -0.003295 -2.126062 4 6 0 -2.868957 -0.729882 -0.523877 5 6 0 -1.926832 -1.416508 0.150316 6 6 0 -0.863439 -0.743343 0.915997 7 6 0 -1.927974 1.416460 0.148960 8 6 0 -2.869548 0.728427 -0.524569 9 1 0 -3.654639 -1.230357 -1.088348 10 1 0 -1.913916 -2.506650 0.159117 11 1 0 -1.915954 2.506617 0.156736 12 1 0 -3.655647 1.227724 -1.089503 13 6 0 -0.864028 0.744887 0.915270 14 6 0 0.055223 1.472358 1.572038 15 1 0 0.855702 1.045012 2.159957 16 6 0 0.056364 -1.469447 1.573502 17 1 0 0.065524 -2.549517 1.581887 18 1 0 0.856503 -1.040916 2.161028 19 1 0 0.063527 2.552437 1.579372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406037 0.000000 3 O 1.404460 2.635253 0.000000 4 C 4.970905 6.104281 4.945706 0.000000 5 C 4.310412 5.279501 4.552176 1.346696 0.000000 6 C 3.432296 4.170558 4.080321 2.468911 1.473168 7 C 4.310546 5.281149 4.554456 2.438225 2.832969 8 C 4.970968 6.105017 4.946791 1.458309 2.438222 9 H 5.838535 7.025530 5.641643 1.089219 2.134071 10 H 4.772010 5.658382 4.993713 2.129668 1.090254 11 H 4.772242 5.661118 4.997410 3.441857 3.923145 12 H 5.838635 7.026617 5.643258 2.184270 3.393805 13 C 3.432369 4.171641 4.081640 2.875036 2.527120 14 C 3.393360 3.736843 4.328614 4.218240 3.780924 15 H 3.313144 3.260666 4.502727 4.922022 4.223771 16 C 3.393246 3.734481 4.326188 3.674705 2.441583 17 H 3.982420 4.272327 4.804233 4.044315 2.702329 18 H 3.313100 3.258782 4.501112 4.602664 3.454126 19 H 3.982607 4.275923 4.808043 4.878190 4.664361 6 7 8 9 10 6 C 0.000000 7 C 2.527119 0.000000 8 C 2.875032 1.346697 0.000000 9 H 3.470646 3.393809 2.184273 0.000000 10 H 2.187607 3.923148 3.441857 2.493033 0.000000 11 H 3.499500 1.090251 2.129666 4.305605 5.013268 12 H 3.962772 2.134072 1.089220 2.458081 4.305604 13 C 1.488230 1.473168 2.468911 3.962775 3.499504 14 C 2.486696 2.441586 3.674708 5.305223 4.659008 15 H 2.775085 3.454119 4.602651 6.005995 4.928332 16 C 1.343718 3.780922 4.218236 4.573200 2.637855 17 H 2.137439 4.664363 4.878187 4.765496 2.438092 18 H 2.144027 4.223793 4.922038 5.562800 3.719039 19 H 3.487334 2.702332 4.044318 5.937257 5.614425 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 C 2.187605 3.470646 0.000000 14 C 2.637860 4.573204 1.343718 0.000000 15 H 3.719040 5.562791 2.144013 1.081222 0.000000 16 C 4.659007 5.305219 2.486698 2.941806 2.702846 17 H 5.614427 5.937253 3.487340 4.021900 3.725478 18 H 4.928356 6.006012 2.775109 2.702870 2.085928 19 H 2.438101 4.765502 2.137435 1.080136 1.799153 16 17 18 19 16 C 0.000000 17 H 1.080141 0.000000 18 H 1.081225 1.799147 0.000000 19 H 4.021895 5.101955 3.725496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931430 0.5927507 0.5764090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4013759738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000376 0.000001 0.000492 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124958216469E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.08D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000459397 0.000011011 -0.000787077 2 8 -0.000019027 -0.000005255 -0.000106893 3 8 0.000653589 -0.000007005 -0.000444214 4 6 0.000015715 -0.000004275 -0.000031717 5 6 -0.000082542 0.000007007 0.000087654 6 6 -0.000172388 -0.000004386 0.000219906 7 6 -0.000082947 -0.000006826 0.000088006 8 6 0.000015611 0.000004350 -0.000031627 9 1 0.000010271 0.000001008 -0.000008988 10 1 -0.000007230 0.000000736 0.000008257 11 1 -0.000007287 -0.000000723 0.000008297 12 1 0.000010271 -0.000001010 -0.000008985 13 6 -0.000172790 0.000004901 0.000220601 14 6 -0.000260460 -0.000006528 0.000331534 15 1 -0.000028890 -0.000000187 0.000033858 16 6 -0.000258717 0.000006924 0.000329573 17 1 -0.000021832 0.000000487 0.000028952 18 1 -0.000028700 0.000000232 0.000033670 19 1 -0.000022045 -0.000000460 0.000029195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787077 RMS 0.000188066 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 = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006557619 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 10.74942 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.047955 0.001077 -0.760842 2 8 0 3.159082 -0.001200 0.100764 3 8 0 1.768545 -0.003470 -2.137268 4 6 0 -2.868667 -0.729882 -0.524961 5 6 0 -1.929338 -1.416495 0.153135 6 6 0 -0.868862 -0.743324 0.922860 7 6 0 -1.930493 1.416453 0.151790 8 6 0 -2.869262 0.728428 -0.525651 9 1 0 -3.652100 -1.230352 -1.092544 10 1 0 -1.916619 -2.506635 0.162227 11 1 0 -1.918678 2.506608 0.159863 12 1 0 -3.653111 1.227716 -1.093700 13 6 0 -0.869468 0.744880 0.922153 14 6 0 0.047194 1.472308 1.582542 15 1 0 0.845793 1.044722 2.172828 16 6 0 0.048389 -1.469380 1.583938 17 1 0 0.057477 -2.549427 1.592660 18 1 0 0.846656 -1.040608 2.173818 19 1 0 0.055401 2.552364 1.590243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406050 0.000000 3 O 1.404507 2.634841 0.000000 4 C 4.976255 6.103791 4.962957 0.000000 5 C 4.320153 5.281839 4.573503 1.346696 0.000000 6 C 3.449175 4.177430 4.107029 2.468924 1.473175 7 C 4.320212 5.283570 4.575899 2.438220 2.832949 8 C 4.976281 6.104563 4.964095 1.458310 2.438217 9 H 5.840981 7.023318 5.655093 1.089214 2.134075 10 H 4.781058 5.660718 5.013377 2.129665 1.090251 11 H 4.781167 5.663589 5.017261 3.441850 3.923123 12 H 5.841026 7.024454 5.656784 2.184264 3.393795 13 C 3.449213 4.178580 4.108430 2.875041 2.527104 14 C 3.414530 3.748432 4.356370 4.218229 3.780882 15 H 3.337785 3.276997 4.530685 4.921839 4.223518 16 C 3.414455 3.745901 4.353758 3.674715 2.441597 17 H 4.000756 4.282426 4.829288 4.044426 2.702443 18 H 3.337732 3.274940 4.528907 4.602563 3.454069 19 H 4.000867 4.286265 4.833373 4.878259 4.664367 6 7 8 9 10 6 C 0.000000 7 C 2.527102 0.000000 8 C 2.875037 1.346697 0.000000 9 H 3.470657 3.393800 2.184267 0.000000 10 H 2.187606 3.923126 3.441850 2.493039 0.000000 11 H 3.499476 1.090248 2.129663 4.305594 5.013243 12 H 3.962771 2.134076 1.089214 2.458069 4.305593 13 C 1.488204 1.473174 2.468923 3.962775 3.499480 14 C 2.486637 2.441601 3.674718 5.305208 4.658952 15 H 2.774810 3.454061 4.602550 6.005802 4.928039 16 C 1.343700 3.780880 4.218224 4.573217 2.637881 17 H 2.137462 4.664369 4.878255 4.765631 2.438242 18 H 2.143893 4.223542 4.921856 5.562727 3.719062 19 H 3.487295 2.702447 4.044429 5.937327 5.614407 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 C 2.187604 3.470657 0.000000 14 C 2.637886 4.573221 1.343701 0.000000 15 H 3.719064 5.562718 2.143878 1.081216 0.000000 16 C 4.658951 5.305203 2.486638 2.941688 2.702472 17 H 5.614409 5.937323 3.487301 4.021761 3.725043 18 H 4.928066 6.005820 2.774836 2.702498 2.085331 19 H 2.438252 4.765638 2.137458 1.080115 1.799197 16 17 18 19 16 C 0.000000 17 H 1.080121 0.000000 18 H 1.081219 1.799190 0.000000 19 H 4.021755 5.101793 3.725063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4852940 0.5909269 0.5735080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1273981823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000377 0.000001 0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125780729772E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.98D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000442503 0.000011736 -0.000759065 2 8 -0.000025399 -0.000005550 -0.000101173 3 8 0.000636036 -0.000007387 -0.000423696 4 6 0.000013988 -0.000004159 -0.000027728 5 6 -0.000079837 0.000006825 0.000084855 6 6 -0.000165541 -0.000004296 0.000210165 7 6 -0.000080267 -0.000006650 0.000085245 8 6 0.000013884 0.000004242 -0.000027621 9 1 0.000009760 0.000000981 -0.000008237 10 1 -0.000006979 0.000000717 0.000007967 11 1 -0.000007039 -0.000000705 0.000008012 12 1 0.000009759 -0.000000982 -0.000008233 13 6 -0.000165962 0.000004804 0.000210905 14 6 -0.000249693 -0.000006335 0.000315640 15 1 -0.000027781 -0.000000142 0.000032161 16 6 -0.000247855 0.000006695 0.000313588 17 1 -0.000020885 0.000000467 0.000027495 18 1 -0.000027580 0.000000184 0.000031966 19 1 -0.000021110 -0.000000444 0.000027752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759065 RMS 0.000181055 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 = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006909681 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 10.99374 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.053259 0.001230 -0.769963 2 8 0 3.158850 -0.001343 0.098761 3 8 0 1.783994 -0.003662 -2.148458 4 6 0 -2.868418 -0.729882 -0.525957 5 6 0 -1.931860 -1.416482 0.155975 6 6 0 -0.874281 -0.743305 0.929682 7 6 0 -1.933030 1.416447 0.154644 8 6 0 -2.869017 0.728429 -0.526644 9 1 0 -3.649620 -1.230347 -1.096600 10 1 0 -1.919336 -2.506619 0.165350 11 1 0 -1.921418 2.506599 0.163006 12 1 0 -3.650635 1.227709 -1.097756 13 6 0 -0.874906 0.744873 0.928998 14 6 0 0.039191 1.472258 1.592947 15 1 0 0.835910 1.044443 2.185592 16 6 0 0.040444 -1.469314 1.594270 17 1 0 0.049470 -2.549340 1.603303 18 1 0 0.836842 -1.040312 2.186494 19 1 0 0.047308 2.552293 1.600994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406065 0.000000 3 O 1.404555 2.634431 0.000000 4 C 4.981663 6.103195 4.980446 0.000000 5 C 4.329947 5.284053 4.595002 1.346697 0.000000 6 C 3.466067 4.184146 4.133817 2.468936 1.473181 7 C 4.329923 5.285876 4.597527 2.438215 2.832930 8 C 4.981649 6.104005 4.981642 1.458311 2.438212 9 H 5.843484 7.021011 5.668803 1.089209 2.134079 10 H 4.790160 5.662933 5.033206 2.129662 1.090249 11 H 4.790132 5.665953 5.037297 3.441843 3.923101 12 H 5.843468 7.022201 5.670578 2.184257 3.393785 13 C 3.466067 4.185369 4.135310 2.875045 2.527088 14 C 3.435657 3.759836 4.384152 4.218218 3.780840 15 H 3.362371 3.293112 4.558660 4.921663 4.223275 16 C 3.435625 3.757118 4.381337 3.674724 2.441612 17 H 4.019075 4.292339 4.854354 4.044533 2.702553 18 H 3.362308 3.290867 4.556703 4.602468 3.454015 19 H 4.019104 4.296446 4.858742 4.878324 4.664371 6 7 8 9 10 6 C 0.000000 7 C 2.527086 0.000000 8 C 2.875041 1.346697 0.000000 9 H 3.470668 3.393790 2.184260 0.000000 10 H 2.187606 3.923105 3.441844 2.493045 0.000000 11 H 3.499452 1.090246 2.129659 4.305584 5.013219 12 H 3.962770 2.134080 1.089209 2.458056 4.305583 13 C 1.488178 1.473181 2.468936 3.962774 3.499456 14 C 2.486578 2.441616 3.674728 5.305192 4.658897 15 H 2.774546 3.454007 4.602453 6.005617 4.927758 16 C 1.343685 3.780838 4.218212 4.573233 2.637907 17 H 2.137485 4.664374 4.878321 4.765762 2.438387 18 H 2.143766 4.223301 4.921682 5.562658 3.719085 19 H 3.487255 2.702557 4.044536 5.937395 5.614388 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 C 2.187604 3.470668 0.000000 14 C 2.637913 4.573239 1.343686 0.000000 15 H 3.719088 5.562648 2.143750 1.081210 0.000000 16 C 4.658895 5.305187 2.486579 2.941573 2.702111 17 H 5.614390 5.937390 3.487262 4.021624 3.724624 18 H 4.927787 6.005637 2.774575 2.702138 2.084756 19 H 2.438397 4.765770 2.137481 1.080095 1.799238 16 17 18 19 16 C 0.000000 17 H 1.080101 0.000000 18 H 1.081213 1.799231 0.000000 19 H 4.021618 5.101634 3.724645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776287 0.5890820 0.5706211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8558950769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000377 0.000001 0.000488 Rot= 1.000000 -0.000001 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126570588600E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.98D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.22D-09 Max=6.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000425476 0.000012494 -0.000730983 2 8 -0.000031851 -0.000005860 -0.000095500 3 8 0.000618177 -0.000007792 -0.000403059 4 6 0.000012283 -0.000004044 -0.000023888 5 6 -0.000077120 0.000006638 0.000082038 6 6 -0.000158626 -0.000004192 0.000200432 7 6 -0.000077575 -0.000006469 0.000082464 8 6 0.000012171 0.000004134 -0.000023758 9 1 0.000009247 0.000000954 -0.000007505 10 1 -0.000006730 0.000000698 0.000007681 11 1 -0.000006794 -0.000000686 0.000007731 12 1 0.000009245 -0.000000953 -0.000007498 13 6 -0.000159065 0.000004695 0.000201215 14 6 -0.000238806 -0.000006133 0.000299828 15 1 -0.000026642 -0.000000101 0.000030475 16 6 -0.000236863 0.000006459 0.000297675 17 1 -0.000019930 0.000000448 0.000026055 18 1 -0.000026430 0.000000140 0.000030271 19 1 -0.000020168 -0.000000429 0.000026324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730983 RMS 0.000174024 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007308023 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 11.23807 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.058562 0.001400 -0.779104 2 8 0 3.158459 -0.001501 0.096843 3 8 0 1.799638 -0.003874 -2.159630 4 6 0 -2.868212 -0.729881 -0.526862 5 6 0 -1.934400 -1.416469 0.158838 6 6 0 -0.879692 -0.743286 0.936461 7 6 0 -1.935586 1.416441 0.157522 8 6 0 -2.868817 0.728430 -0.527545 9 1 0 -3.647206 -1.230341 -1.100510 10 1 0 -1.922069 -2.506604 0.168490 11 1 0 -1.924177 2.506590 0.166169 12 1 0 -3.648226 1.227702 -1.101666 13 6 0 -0.880338 0.744866 0.935801 14 6 0 0.031221 1.472209 1.603248 15 1 0 0.826065 1.044174 2.198237 16 6 0 0.032538 -1.469249 1.604490 17 1 0 0.041509 -2.549254 1.613811 18 1 0 0.827073 -1.040027 2.199042 19 1 0 0.039252 2.552222 1.611621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406082 0.000000 3 O 1.404606 2.634021 0.000000 4 C 4.987133 6.102483 4.998184 0.000000 5 C 4.339796 5.286131 4.616683 1.346697 0.000000 6 C 3.482967 4.190688 4.160688 2.468948 1.473187 7 C 4.339680 5.288055 4.619349 2.438210 2.832910 8 C 4.987075 6.103336 4.999444 1.458312 2.438206 9 H 5.846048 7.018602 5.682787 1.089204 2.134082 10 H 4.799316 5.665018 5.053207 2.129659 1.090247 11 H 4.799138 5.668202 5.057526 3.441837 3.923079 12 H 5.845963 7.019852 5.684654 2.184251 3.393775 13 C 3.482926 4.191991 4.162280 2.875049 2.527071 14 C 3.456732 3.771034 4.411958 4.218208 3.780799 15 H 3.386885 3.308981 4.586639 4.921496 4.223041 16 C 3.456748 3.768112 4.408919 3.674735 2.441626 17 H 4.037374 4.302047 4.879430 4.044636 2.702659 18 H 3.386811 3.306529 4.584486 4.602377 3.453965 19 H 4.037310 4.306450 4.884150 4.878387 4.664375 6 7 8 9 10 6 C 0.000000 7 C 2.527068 0.000000 8 C 2.875044 1.346698 0.000000 9 H 3.470678 3.393780 2.184254 0.000000 10 H 2.187605 3.923083 3.441837 2.493052 0.000000 11 H 3.499427 1.090244 2.129656 4.305574 5.013195 12 H 3.962768 2.134084 1.089204 2.458044 4.305573 13 C 1.488152 1.473187 2.468947 3.962773 3.499432 14 C 2.486520 2.441631 3.674738 5.305178 4.658843 15 H 2.774293 3.453956 4.602361 6.005440 4.927488 16 C 1.343670 3.780797 4.218201 4.573250 2.637932 17 H 2.137507 4.664378 4.878383 4.765889 2.438526 18 H 2.143645 4.223070 4.921516 5.562593 3.719109 19 H 3.487216 2.702663 4.044640 5.937459 5.614368 11 12 13 14 15 11 H 0.000000 12 H 2.493051 0.000000 13 C 2.187603 3.470678 0.000000 14 C 2.637939 4.573256 1.343671 0.000000 15 H 3.719111 5.562582 2.143628 1.081204 0.000000 16 C 4.658841 5.305171 2.486522 2.941458 2.701762 17 H 5.614370 5.937454 3.487223 4.021490 3.724219 18 H 4.927519 6.005461 2.774323 2.701791 2.084201 19 H 2.438538 4.765897 2.137503 1.080076 1.799278 16 17 18 19 16 C 0.000000 17 H 1.080083 0.000000 18 H 1.081208 1.799270 0.000000 19 H 4.021483 5.101478 3.724242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4701485 0.5872162 0.5677488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5869470207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000377 0.000001 0.000486 Rot= 1.000000 -0.000001 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127327709521E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.99D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000408354 0.000013279 -0.000702795 2 8 -0.000038383 -0.000006180 -0.000089875 3 8 0.000599997 -0.000008217 -0.000382272 4 6 0.000010567 -0.000003924 -0.000020168 5 6 -0.000074385 0.000006444 0.000079191 6 6 -0.000151627 -0.000004083 0.000190682 7 6 -0.000074868 -0.000006282 0.000079661 8 6 0.000010452 0.000004023 -0.000020021 9 1 0.000008729 0.000000926 -0.000006792 10 1 -0.000006481 0.000000678 0.000007395 11 1 -0.000006548 -0.000000667 0.000007450 12 1 0.000008727 -0.000000924 -0.000006783 13 6 -0.000152091 0.000004582 0.000191519 14 6 -0.000227796 -0.000005923 0.000284074 15 1 -0.000025473 -0.000000064 0.000028796 16 6 -0.000225737 0.000006214 0.000281812 17 1 -0.000018968 0.000000430 0.000024628 18 1 -0.000025249 0.000000100 0.000028584 19 1 -0.000019221 -0.000000413 0.000024913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702795 RMS 0.000166970 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007761235 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 11.48240 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.063860 0.001589 -0.788268 2 8 0 3.157894 -0.001676 0.095021 3 8 0 1.815488 -0.004108 -2.170782 4 6 0 -2.868054 -0.729880 -0.527672 5 6 0 -1.936958 -1.416456 0.161726 6 6 0 -0.885093 -0.743267 0.943193 7 6 0 -1.938162 1.416434 0.160428 8 6 0 -2.868664 0.728431 -0.528350 9 1 0 -3.644864 -1.230336 -1.104268 10 1 0 -1.924818 -2.506588 0.171649 11 1 0 -1.926955 2.506581 0.169354 12 1 0 -3.645889 1.227695 -1.105423 13 6 0 -0.885761 0.744858 0.942561 14 6 0 0.023287 1.472160 1.613439 15 1 0 0.816268 1.043915 2.210750 16 6 0 0.024675 -1.469185 1.614592 17 1 0 0.033601 -2.549171 1.624181 18 1 0 0.817361 -1.039751 2.211449 19 1 0 0.031238 2.552154 1.622122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406101 0.000000 3 O 1.404659 2.633614 0.000000 4 C 4.992668 6.101646 5.016186 0.000000 5 C 4.349700 5.288060 4.638553 1.346698 0.000000 6 C 3.499870 4.197034 4.187641 2.468959 1.473193 7 C 4.349482 5.290095 4.641376 2.438205 2.832891 8 C 4.992560 6.102545 5.017518 1.458312 2.438201 9 H 5.848678 7.016083 5.697063 1.089199 2.134086 10 H 4.808529 5.666959 5.073390 2.129656 1.090245 11 H 4.808184 5.670324 5.077960 3.441830 3.923058 12 H 5.848517 7.017398 5.699032 2.184244 3.393765 13 C 3.499783 4.198427 4.189344 2.875052 2.527053 14 C 3.477745 3.782003 4.439784 4.218198 3.780759 15 H 3.411310 3.324573 4.614609 4.921334 4.222817 16 C 3.477813 3.778854 4.436498 3.674745 2.441640 17 H 4.055643 4.311528 4.904509 4.044736 2.702761 18 H 3.411224 3.321892 4.612241 4.602291 3.453917 19 H 4.055479 4.316256 4.909597 4.878448 4.664378 6 7 8 9 10 6 C 0.000000 7 C 2.527051 0.000000 8 C 2.875047 1.346699 0.000000 9 H 3.470688 3.393771 2.184248 0.000000 10 H 2.187605 3.923062 3.441831 2.493059 0.000000 11 H 3.499402 1.090241 2.129654 4.305563 5.013171 12 H 3.962766 2.134088 1.089199 2.458031 4.305562 13 C 1.488125 1.473192 2.468958 3.962771 3.499407 14 C 2.486463 2.441645 3.674749 5.305163 4.658789 15 H 2.774049 3.453908 4.602274 6.005270 4.927226 16 C 1.343656 3.780757 4.218191 4.573267 2.637957 17 H 2.137529 4.664380 4.878443 4.766011 2.438661 18 H 2.143530 4.222847 4.921356 5.562531 3.719132 19 H 3.487177 2.702766 4.044741 5.937521 5.614348 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 C 2.187602 3.470688 0.000000 14 C 2.637964 4.573273 1.343657 0.000000 15 H 3.719135 5.562519 2.143511 1.081200 0.000000 16 C 4.658786 5.305156 2.486465 2.941345 2.701424 17 H 5.614350 5.937515 3.487185 4.021358 3.723828 18 H 4.927260 6.005293 2.774082 2.701456 2.083666 19 H 2.438674 4.766020 2.137524 1.080058 1.799317 16 17 18 19 16 C 0.000000 17 H 1.080065 0.000000 18 H 1.081204 1.799309 0.000000 19 H 4.021351 5.101325 3.723852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4628553 0.5853298 0.5648920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3206414654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000377 0.000001 0.000484 Rot= 1.000000 -0.000001 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128051997764E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.99D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000391192 0.000014091 -0.000674496 2 8 -0.000044987 -0.000006510 -0.000084314 3 8 0.000581494 -0.000008665 -0.000361323 4 6 0.000008830 -0.000003801 -0.000016566 5 6 -0.000071633 0.000006242 0.000076308 6 6 -0.000144552 -0.000003960 0.000180920 7 6 -0.000072147 -0.000006084 0.000076822 8 6 0.000008708 0.000003908 -0.000016396 9 1 0.000008203 0.000000897 -0.000006096 10 1 -0.000006231 0.000000657 0.000007107 11 1 -0.000006303 -0.000000647 0.000007169 12 1 0.000008200 -0.000000893 -0.000006084 13 6 -0.000145040 0.000004462 0.000181812 14 6 -0.000216667 -0.000005701 0.000268378 15 1 -0.000024278 -0.000000030 0.000027129 16 6 -0.000214483 0.000005957 0.000265996 17 1 -0.000017999 0.000000411 0.000023214 18 1 -0.000024039 0.000000063 0.000026906 19 1 -0.000018267 -0.000000398 0.000023513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674496 RMS 0.000159896 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 = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008280109 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 11.72673 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.069154 0.001800 -0.797454 2 8 0 3.157141 -0.001868 0.093303 3 8 0 1.831555 -0.004366 -2.181914 4 6 0 -2.867949 -0.729879 -0.528382 5 6 0 -1.939537 -1.416443 0.164639 6 6 0 -0.890479 -0.743247 0.949875 7 6 0 -1.940761 1.416428 0.163361 8 6 0 -2.868566 0.728433 -0.529055 9 1 0 -3.642603 -1.230330 -1.107866 10 1 0 -1.927586 -2.506573 0.174826 11 1 0 -1.929756 2.506573 0.172563 12 1 0 -3.643633 1.227688 -1.109018 13 6 0 -0.891173 0.744851 0.949273 14 6 0 0.015398 1.472112 1.623513 15 1 0 0.806531 1.043664 2.223118 16 6 0 0.016865 -1.469121 1.624567 17 1 0 0.025751 -2.549089 1.634404 18 1 0 0.807717 -1.039484 2.223699 19 1 0 0.023271 2.552087 1.632490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406122 0.000000 3 O 1.404714 2.633210 0.000000 4 C 4.998274 6.100672 5.034469 0.000000 5 C 4.359660 5.289824 4.660623 1.346699 0.000000 6 C 3.516771 4.203163 4.214679 2.468970 1.473198 7 C 4.359330 5.291982 4.663619 2.438200 2.832872 8 C 4.998111 6.101624 5.035879 1.458311 2.438195 9 H 5.851381 7.013447 5.711652 1.089193 2.134090 10 H 4.817800 5.668742 5.093762 2.129654 1.090243 11 H 4.817271 5.672307 5.098611 3.441823 3.923036 12 H 5.851138 7.014835 5.713734 2.184237 3.393755 13 C 3.516634 4.204654 4.216504 2.875054 2.527036 14 C 3.498687 3.792718 4.467627 4.218188 3.780719 15 H 3.435630 3.339853 4.642558 4.921180 4.222600 16 C 3.498812 3.789318 4.464068 3.674755 2.441654 17 H 4.073875 4.320755 4.929586 4.044832 2.702860 18 H 3.435530 3.336919 4.639951 4.602209 3.453872 19 H 4.073602 4.325844 4.935081 4.878506 4.664379 6 7 8 9 10 6 C 0.000000 7 C 2.527033 0.000000 8 C 2.875049 1.346700 0.000000 9 H 3.470697 3.393762 2.184241 0.000000 10 H 2.187604 3.923040 3.441824 2.493066 0.000000 11 H 3.499377 1.090239 2.129651 4.305553 5.013147 12 H 3.962763 2.134091 1.089194 2.458019 4.305552 13 C 1.488098 1.473197 2.468969 3.962768 3.499382 14 C 2.486407 2.441660 3.674760 5.305149 4.658736 15 H 2.773813 3.453862 4.602191 6.005106 4.926974 16 C 1.343643 3.780717 4.218180 4.573283 2.637981 17 H 2.137550 4.664382 4.878501 4.766129 2.438791 18 H 2.143421 4.222633 4.921203 5.562472 3.719155 19 H 3.487138 2.702865 4.044838 5.937581 5.614327 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 C 2.187601 3.470697 0.000000 14 C 2.637989 4.573290 1.343644 0.000000 15 H 3.719159 5.562460 2.143401 1.081196 0.000000 16 C 4.658733 5.305141 2.486408 2.941234 2.701097 17 H 5.614329 5.937574 3.487146 4.021229 3.723449 18 H 4.927011 6.005131 2.773849 2.701131 2.083149 19 H 2.438805 4.766140 2.137544 1.080041 1.799355 16 17 18 19 16 C 0.000000 17 H 1.080048 0.000000 18 H 1.081200 1.799346 0.000000 19 H 4.021221 5.101177 3.723475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4557518 0.5834232 0.5620515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0570707832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000377 0.000001 0.000481 Rot= 1.000000 -0.000001 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128743393661E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.00D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.90D-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 16 0.000374050 0.000014936 -0.000646105 2 8 -0.000051642 -0.000006854 -0.000078847 3 8 0.000562690 -0.000009136 -0.000340216 4 6 0.000007054 -0.000003669 -0.000013074 5 6 -0.000068865 0.000006026 0.000073390 6 6 -0.000137408 -0.000003826 0.000171145 7 6 -0.000069416 -0.000005874 0.000073953 8 6 0.000006928 0.000003787 -0.000012879 9 1 0.000007667 0.000000866 -0.000005417 10 1 -0.000005981 0.000000635 0.000006818 11 1 -0.000006058 -0.000000626 0.000006886 12 1 0.000007663 -0.000000860 -0.000005404 13 6 -0.000137923 0.000004335 0.000172099 14 6 -0.000205444 -0.000005466 0.000252758 15 1 -0.000023058 0.000000002 0.000025472 16 6 -0.000203122 0.000005687 0.000250244 17 1 -0.000017024 0.000000391 0.000021811 18 1 -0.000022803 0.000000031 0.000025240 19 1 -0.000017309 -0.000000383 0.000022128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646105 RMS 0.000152812 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 = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008875978 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 11.97105 # 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 16 0 2.074441 0.002034 -0.806665 2 8 0 3.156181 -0.002081 0.091701 3 8 0 1.847853 -0.004653 -2.193023 4 6 0 -2.867904 -0.729877 -0.528987 5 6 0 -1.942138 -1.416430 0.167578 6 6 0 -0.895847 -0.743228 0.956501 7 6 0 -1.943384 1.416423 0.166324 8 6 0 -2.868528 0.728434 -0.529652 9 1 0 -3.640433 -1.230325 -1.111293 10 1 0 -1.930374 -2.506557 0.178024 11 1 0 -1.932580 2.506564 0.175797 12 1 0 -3.641470 1.227682 -1.112442 13 6 0 -0.896569 0.744843 0.955933 14 6 0 0.007561 1.472066 1.633461 15 1 0 0.796866 1.043422 2.235325 16 6 0 0.009116 -1.469059 1.634406 17 1 0 0.017969 -2.549008 1.644472 18 1 0 0.798155 -1.039226 2.235777 19 1 0 0.015358 2.552022 1.642720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406144 0.000000 3 O 1.404769 2.632811 0.000000 4 C 5.003956 6.099553 5.053052 0.000000 5 C 4.369679 5.291408 4.682903 1.346700 0.000000 6 C 3.533664 4.209051 4.241802 2.468980 1.473203 7 C 4.369224 5.293703 4.686092 2.438195 2.832853 8 C 5.003733 6.100562 5.054550 1.458311 2.438190 9 H 5.854169 7.010688 5.726578 1.089188 2.134093 10 H 4.827130 5.670352 5.114332 2.129653 1.090241 11 H 4.826398 5.674140 5.119492 3.441817 3.923014 12 H 5.853833 7.012157 5.728785 2.184230 3.393745 13 C 3.533471 4.210650 4.243763 2.875057 2.527018 14 C 3.519546 3.803149 4.495482 4.218179 3.780681 15 H 3.459825 3.354783 4.670472 4.921031 4.222392 16 C 3.519732 3.799472 4.491620 3.674765 2.441668 17 H 4.092062 4.329701 4.954654 4.044926 2.702956 18 H 3.459709 3.351570 4.667599 4.602131 3.453830 19 H 4.091668 4.335190 4.960600 4.878562 4.664380 6 7 8 9 10 6 C 0.000000 7 C 2.527015 0.000000 8 C 2.875050 1.346701 0.000000 9 H 3.470705 3.393752 2.184234 0.000000 10 H 2.187603 3.923019 3.441817 2.493073 0.000000 11 H 3.499352 1.090236 2.129649 4.305543 5.013123 12 H 3.962759 2.134095 1.089188 2.458007 4.305542 13 C 1.488071 1.473202 2.468979 3.962765 3.499357 14 C 2.486352 2.441674 3.674770 5.305134 4.658683 15 H 2.773587 3.453819 4.602111 6.004948 4.926731 16 C 1.343630 3.780678 4.218170 4.573299 2.638005 17 H 2.137570 4.664383 4.878556 4.766243 2.438916 18 H 2.143317 4.222427 4.921056 5.562416 3.719177 19 H 3.487099 2.702962 4.044932 5.937638 5.614306 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 C 2.187600 3.470705 0.000000 14 C 2.638014 4.573307 1.343632 0.000000 15 H 3.719182 5.562402 2.143295 1.081193 0.000000 16 C 4.658680 5.305126 2.486353 2.941126 2.700781 17 H 5.614309 5.937631 3.487108 4.021103 3.723083 18 H 4.926770 6.004975 2.773625 2.700817 2.082649 19 H 2.438932 4.766255 2.137564 1.080024 1.799391 16 17 18 19 16 C 0.000000 17 H 1.080032 0.000000 18 H 1.081198 1.799382 0.000000 19 H 4.021095 5.101031 3.723111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488410 0.5814964 0.5592279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7963377922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000376 0.000001 0.000478 Rot= 1.000000 -0.000001 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129401893261E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.00D-08 Max=2.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.38D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000356998 0.000015817 -0.000617658 2 8 -0.000058322 -0.000007212 -0.000073523 3 8 0.000543623 -0.000009636 -0.000318966 4 6 0.000005234 -0.000003528 -0.000009693 5 6 -0.000066085 0.000005799 0.000070439 6 6 -0.000130212 -0.000003684 0.000161378 7 6 -0.000066675 -0.000005650 0.000071053 8 6 0.000005099 0.000003656 -0.000009473 9 1 0.000007118 0.000000833 -0.000004758 10 1 -0.000005730 0.000000611 0.000006527 11 1 -0.000005812 -0.000000603 0.000006601 12 1 0.000007115 -0.000000826 -0.000004743 13 6 -0.000130760 0.000004198 0.000162398 14 6 -0.000194151 -0.000005217 0.000237237 15 1 -0.000021818 0.000000029 0.000023833 16 6 -0.000191677 0.000005407 0.000234581 17 1 -0.000016046 0.000000373 0.000020422 18 1 -0.000021548 -0.000000001 0.000023588 19 1 -0.000016350 -0.000000366 0.000020758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617658 RMS 0.000145735 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009564896 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 12.21538 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.079722 0.002295 -0.815900 2 8 0 3.154997 -0.002317 0.090227 3 8 0 1.864397 -0.004972 -2.204107 4 6 0 -2.867927 -0.729875 -0.529478 5 6 0 -1.944762 -1.416416 0.170544 6 6 0 -0.901191 -0.743208 0.963066 7 6 0 -1.946034 1.416417 0.169317 8 6 0 -2.868559 0.728435 -0.530136 9 1 0 -3.638367 -1.230318 -1.114538 10 1 0 -1.933183 -2.506541 0.181243 11 1 0 -1.935429 2.506556 0.179057 12 1 0 -3.639412 1.227675 -1.115682 13 6 0 -0.901945 0.744836 0.962536 14 6 0 -0.000218 1.472021 1.643275 15 1 0 0.787286 1.043189 2.247355 16 6 0 0.001436 -1.468998 1.644097 17 1 0 0.010263 -2.548930 1.654376 18 1 0 0.788692 -1.038977 2.247664 19 1 0 0.007506 2.551959 1.652804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406167 0.000000 3 O 1.404825 2.632418 0.000000 4 C 5.009724 6.098277 5.071957 0.000000 5 C 4.379758 5.292794 4.705405 1.346701 0.000000 6 C 3.550540 4.214669 4.269011 2.468990 1.473207 7 C 4.379166 5.295241 4.708807 2.438190 2.832834 8 C 5.009433 6.099351 5.073553 1.458310 2.438184 9 H 5.857052 7.007799 5.741868 1.089182 2.134097 10 H 4.836523 5.671773 5.135111 2.129651 1.090239 11 H 4.835566 5.675806 5.140615 3.441810 3.922993 12 H 5.856613 7.009358 5.744214 2.184222 3.393735 13 C 3.550288 4.216390 4.271123 2.875058 2.527000 14 C 3.540308 3.813268 4.523344 4.218170 3.780643 15 H 3.483875 3.369324 4.698332 4.920888 4.222190 16 C 3.540560 3.809280 4.519145 3.674775 2.441682 17 H 4.110191 4.338335 4.979701 4.045016 2.703048 18 H 3.483738 3.365799 4.695165 4.602057 3.453789 19 H 4.109667 4.344269 4.986150 4.878616 4.664380 6 7 8 9 10 6 C 0.000000 7 C 2.526997 0.000000 8 C 2.875051 1.346702 0.000000 9 H 3.470713 3.393742 2.184227 0.000000 10 H 2.187601 3.922998 3.441811 2.493080 0.000000 11 H 3.499326 1.090234 2.129648 4.305533 5.013098 12 H 3.962755 2.134099 1.089183 2.457994 4.305532 13 C 1.488044 1.473207 2.468989 3.962761 3.499332 14 C 2.486298 2.441689 3.674781 5.305121 4.658632 15 H 2.773368 3.453778 4.602035 6.004796 4.926496 16 C 1.343619 3.780639 4.218160 4.573314 2.638027 17 H 2.137590 4.664384 4.878610 4.766354 2.439037 18 H 2.143217 4.222229 4.920915 5.562362 3.719200 19 H 3.487061 2.703055 4.045023 5.937693 5.614284 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 C 2.187598 3.470713 0.000000 14 C 2.638037 4.573323 1.343621 0.000000 15 H 3.719204 5.562348 2.143193 1.081190 0.000000 16 C 4.658628 5.305111 2.486299 2.941020 2.700475 17 H 5.614288 5.937685 3.487071 4.020980 3.722729 18 H 4.926538 6.004825 2.773409 2.700514 2.082167 19 H 2.439055 4.766367 2.137584 1.080008 1.799427 16 17 18 19 16 C 0.000000 17 H 1.080017 0.000000 18 H 1.081196 1.799417 0.000000 19 H 4.020971 5.100890 3.722759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421272 0.5795494 0.5564221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5385562649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000376 0.000001 0.000475 Rot= 1.000000 -0.000001 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130027574922E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.01D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.26D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000340116 0.000016737 -0.000589215 2 8 -0.000064998 -0.000007584 -0.000068393 3 8 0.000524338 -0.000010166 -0.000297592 4 6 0.000003363 -0.000003374 -0.000006430 5 6 -0.000063303 0.000005556 0.000067463 6 6 -0.000122995 -0.000003528 0.000151644 7 6 -0.000063938 -0.000005410 0.000068130 8 6 0.000003219 0.000003515 -0.000006181 9 1 0.000006558 0.000000797 -0.000004121 10 1 -0.000005479 0.000000586 0.000006233 11 1 -0.000005568 -0.000000578 0.000006315 12 1 0.000006553 -0.000000788 -0.000004101 13 6 -0.000123571 0.000004050 0.000152734 14 6 -0.000182823 -0.000004955 0.000221852 15 1 -0.000020562 0.000000054 0.000022213 16 6 -0.000180182 0.000005113 0.000219042 17 1 -0.000015065 0.000000353 0.000019048 18 1 -0.000020273 -0.000000029 0.000021954 19 1 -0.000015390 -0.000000349 0.000019404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589215 RMS 0.000138686 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 = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010365276 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 12.45970 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.084994 0.002587 -0.825161 2 8 0 3.153569 -0.002579 0.088893 3 8 0 1.881202 -0.005327 -2.215161 4 6 0 -2.868025 -0.729872 -0.529849 5 6 0 -1.947412 -1.416403 0.173538 6 6 0 -0.906509 -0.743188 0.969562 7 6 0 -1.948712 1.416412 0.172343 8 6 0 -2.868667 0.728437 -0.530497 9 1 0 -3.636420 -1.230312 -1.117587 10 1 0 -1.936015 -2.506525 0.184484 11 1 0 -1.938308 2.506548 0.182346 12 1 0 -3.637473 1.227669 -1.118725 13 6 0 -0.907298 0.744829 0.969076 14 6 0 -0.007927 1.471978 1.652942 15 1 0 0.777807 1.042964 2.259191 16 6 0 -0.006163 -1.468938 1.653628 17 1 0 0.002645 -2.548854 1.664101 18 1 0 0.779344 -1.038737 2.259339 19 1 0 -0.000277 2.551898 1.662732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406191 0.000000 3 O 1.404882 2.632031 0.000000 4 C 5.015586 6.096835 5.091208 0.000000 5 C 4.389901 5.293966 4.728139 1.346702 0.000000 6 C 3.567394 4.219990 4.296304 2.469000 1.473212 7 C 4.389157 5.296582 4.731781 2.438185 2.832815 8 C 5.015221 6.097980 5.092912 1.458309 2.438178 9 H 5.860045 7.004775 5.757552 1.089177 2.134100 10 H 4.845982 5.672985 5.156106 2.129650 1.090237 11 H 4.844775 5.677294 5.161996 3.441804 3.922971 12 H 5.859490 7.006433 5.760054 2.184214 3.393724 13 C 3.567075 4.221847 4.298585 2.875060 2.526982 14 C 3.560958 3.823039 4.551204 4.218161 3.780605 15 H 3.507755 3.383431 4.726121 4.920751 4.221996 16 C 3.561280 3.818706 4.546629 3.674785 2.441694 17 H 4.128251 4.346622 5.004716 4.045104 2.703137 18 H 3.507594 3.379557 4.722624 4.601986 3.453751 19 H 4.127584 4.353053 5.011727 4.878669 4.664380 6 7 8 9 10 6 C 0.000000 7 C 2.526978 0.000000 8 C 2.875052 1.346703 0.000000 9 H 3.470720 3.393733 2.184220 0.000000 10 H 2.187600 3.922977 3.441804 2.493087 0.000000 11 H 3.499300 1.090231 2.129646 4.305523 5.013074 12 H 3.962750 2.134102 1.089177 2.457981 4.305522 13 C 1.488017 1.473211 2.468999 3.962757 3.499307 14 C 2.486245 2.441702 3.674791 5.305107 4.658581 15 H 2.773157 3.453738 4.601963 6.004649 4.926268 16 C 1.343608 3.780602 4.218150 4.573329 2.638049 17 H 2.137610 4.664384 4.878661 4.766460 2.439153 18 H 2.143122 4.222038 4.920780 5.562311 3.719221 19 H 3.487023 2.703144 4.045111 5.937745 5.614263 11 12 13 14 15 11 H 0.000000 12 H 2.493086 0.000000 13 C 2.187597 3.470720 0.000000 14 C 2.638060 4.573339 1.343610 0.000000 15 H 3.719226 5.562295 2.143097 1.081189 0.000000 16 C 4.658578 5.305096 2.486246 2.940917 2.700180 17 H 5.614267 5.937736 3.487034 4.020861 3.722387 18 H 4.926315 6.004680 2.773202 2.700222 2.081701 19 H 2.439173 4.766474 2.137603 1.079992 1.799461 16 17 18 19 16 C 0.000000 17 H 1.080002 0.000000 18 H 1.081194 1.799451 0.000000 19 H 4.020851 5.100753 3.722420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356151 0.5775824 0.5536349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2838540902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000375 0.000001 0.000472 Rot= 1.000000 -0.000001 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130620616062E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.06D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.01D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.11D-09 Max=5.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000323493 0.000017690 -0.000560849 2 8 -0.000071638 -0.000007968 -0.000063517 3 8 0.000504888 -0.000010724 -0.000276116 4 6 0.000001440 -0.000003208 -0.000003292 5 6 -0.000060527 0.000005296 0.000064478 6 6 -0.000115781 -0.000003358 0.000141959 7 6 -0.000061209 -0.000005152 0.000065201 8 6 0.000001285 0.000003362 -0.000003013 9 1 0.000005986 0.000000759 -0.000003508 10 1 -0.000005229 0.000000559 0.000005939 11 1 -0.000005326 -0.000000552 0.000006028 12 1 0.000005980 -0.000000748 -0.000003484 13 6 -0.000116388 0.000003894 0.000143129 14 6 -0.000171499 -0.000004681 0.000206648 15 1 -0.000019294 0.000000074 0.000020618 16 6 -0.000168675 0.000004807 0.000203670 17 1 -0.000014088 0.000000332 0.000017695 18 1 -0.000018984 -0.000000052 0.000020343 19 1 -0.000014435 -0.000000331 0.000018071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560849 RMS 0.000131688 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 = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011301176 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 12.70403 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.090257 0.002914 -0.834446 2 8 0 3.151876 -0.002871 0.087712 3 8 0 1.898284 -0.005724 -2.226181 4 6 0 -2.868211 -0.729869 -0.530090 5 6 0 -1.950091 -1.416389 0.176562 6 6 0 -0.911792 -0.743168 0.975983 7 6 0 -1.951424 1.416407 0.175402 8 6 0 -2.868863 0.728438 -0.530727 9 1 0 -3.634607 -1.230305 -1.120424 10 1 0 -1.938873 -2.506509 0.187746 11 1 0 -1.941218 2.506540 0.185664 12 1 0 -3.635670 1.227663 -1.121554 13 6 0 -0.912623 0.744822 0.975545 14 6 0 -0.015559 1.471936 1.662452 15 1 0 0.768445 1.042748 2.270812 16 6 0 -0.013669 -1.468880 1.662983 17 1 0 -0.004873 -2.548780 1.673635 18 1 0 0.770130 -1.038505 2.270780 19 1 0 -0.007982 2.551840 1.672493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406216 0.000000 3 O 1.404939 2.631654 0.000000 4 C 5.021554 6.095216 5.110830 0.000000 5 C 4.400110 5.294903 4.751120 1.346703 0.000000 6 C 3.584214 4.224981 4.323680 2.469009 1.473216 7 C 4.399198 5.297708 4.755029 2.438180 2.832796 8 C 5.021106 6.096440 5.112656 1.458308 2.438172 9 H 5.863163 7.001610 5.773662 1.089171 2.134103 10 H 4.855509 5.673970 5.177330 2.129649 1.090236 11 H 4.854025 5.678587 5.183651 3.441797 3.922949 12 H 5.862481 7.003379 5.776338 2.184206 3.393714 13 C 3.583823 4.226990 4.326149 2.875061 2.526964 14 C 3.581478 3.832428 4.579054 4.218153 3.780569 15 H 3.531440 3.397056 4.753817 4.920619 4.221809 16 C 3.581876 3.827707 4.574056 3.674794 2.441707 17 H 4.146225 4.354523 5.029682 4.045188 2.703223 18 H 3.531249 3.392792 4.749950 4.601918 3.453715 19 H 4.145404 4.361511 5.037325 4.878719 4.664380 6 7 8 9 10 6 C 0.000000 7 C 2.526960 0.000000 8 C 2.875052 1.346705 0.000000 9 H 3.470727 3.393723 2.184212 0.000000 10 H 2.187598 3.922956 3.441798 2.493095 0.000000 11 H 3.499274 1.090229 2.129645 4.305513 5.013050 12 H 3.962745 2.134105 1.089172 2.457969 4.305512 13 C 1.487990 1.473215 2.469008 3.962753 3.499281 14 C 2.486194 2.441715 3.674801 5.305093 4.658532 15 H 2.772954 3.453701 4.601893 6.004508 4.926049 16 C 1.343597 3.780565 4.218140 4.573343 2.638069 17 H 2.137629 4.664383 4.878710 4.766562 2.439264 18 H 2.143032 4.221854 4.920650 5.562262 3.719242 19 H 3.486986 2.703231 4.045196 5.937796 5.614242 11 12 13 14 15 11 H 0.000000 12 H 2.493093 0.000000 13 C 2.187595 3.470727 0.000000 14 C 2.638081 4.573354 1.343600 0.000000 15 H 3.719248 5.562245 2.143004 1.081188 0.000000 16 C 4.658528 5.305081 2.486195 2.940817 2.699895 17 H 5.614246 5.937785 3.486998 4.020746 3.722058 18 H 4.926099 6.004541 2.773002 2.699941 2.081253 19 H 2.439286 4.766578 2.137621 1.079977 1.799495 16 17 18 19 16 C 0.000000 17 H 1.079988 0.000000 18 H 1.081194 1.799484 0.000000 19 H 4.020735 5.100621 3.722093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293108 0.5755951 0.5508673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0323737763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000374 0.000001 0.000468 Rot= 1.000000 -0.000001 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131181306529E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.09D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.01D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000307215 0.000018693 -0.000532645 2 8 -0.000078212 -0.000008369 -0.000058966 3 8 0.000485337 -0.000011321 -0.000254558 4 6 -0.000000534 -0.000003019 -0.000000285 5 6 -0.000057763 0.000005017 0.000061481 6 6 -0.000108602 -0.000003169 0.000132362 7 6 -0.000058502 -0.000004874 0.000062272 8 6 -0.000000699 0.000003189 0.000000024 9 1 0.000005402 0.000000717 -0.000002918 10 1 -0.000004982 0.000000532 0.000005646 11 1 -0.000005085 -0.000000525 0.000005742 12 1 0.000005396 -0.000000705 -0.000002893 13 6 -0.000109250 0.000003724 0.000133622 14 6 -0.000160219 -0.000004389 0.000191668 15 1 -0.000018019 0.000000089 0.000019055 16 6 -0.000157197 0.000004482 0.000188508 17 1 -0.000013112 0.000000309 0.000016357 18 1 -0.000017688 -0.000000068 0.000018767 19 1 -0.000013484 -0.000000312 0.000016759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532645 RMS 0.000124769 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012401798 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 12.94835 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.095511 0.003281 -0.843755 2 8 0 3.149896 -0.003196 0.086699 3 8 0 1.915662 -0.006169 -2.237160 4 6 0 -2.868494 -0.729866 -0.530192 5 6 0 -1.952801 -1.416375 0.179615 6 6 0 -0.917037 -0.743147 0.982319 7 6 0 -1.954171 1.416402 0.178497 8 6 0 -2.869159 0.728440 -0.530815 9 1 0 -3.632947 -1.230298 -1.123033 10 1 0 -1.941758 -2.506493 0.191031 11 1 0 -1.944163 2.506532 0.189014 12 1 0 -3.634021 1.227658 -1.124153 13 6 0 -0.917914 0.744815 0.981937 14 6 0 -0.023100 1.471897 1.671788 15 1 0 0.759219 1.042540 2.282195 16 6 0 -0.021069 -1.468824 1.672146 17 1 0 -0.012277 -2.548709 1.682959 18 1 0 0.761070 -1.038281 2.281960 19 1 0 -0.015597 2.551784 1.682075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406241 0.000000 3 O 1.404996 2.631286 0.000000 4 C 5.027642 6.093409 5.130851 0.000000 5 C 4.410391 5.295586 4.774358 1.346705 0.000000 6 C 3.600993 4.229611 4.351134 2.469018 1.473220 7 C 4.409290 5.298603 4.778569 2.438174 2.832778 8 C 5.027100 6.094722 5.132814 1.458307 2.438166 9 H 5.866425 6.998299 5.790236 1.089165 2.134105 10 H 4.865110 5.674709 5.198790 2.129649 1.090234 11 H 4.863316 5.679669 5.205597 3.441790 3.922928 12 H 5.865600 7.000193 5.793108 2.184198 3.393703 13 C 3.600521 4.231790 4.353816 2.875062 2.526946 14 C 3.601847 3.841394 4.606881 4.218145 3.780534 15 H 3.554898 3.410147 4.781393 4.920492 4.221629 16 C 3.602327 3.836238 4.601408 3.674803 2.441718 17 H 4.164097 4.361997 5.054581 4.045269 2.703305 18 H 3.554670 3.405445 4.777110 4.601853 3.453680 19 H 4.163107 4.369610 5.062933 4.878767 4.664378 6 7 8 9 10 6 C 0.000000 7 C 2.526941 0.000000 8 C 2.875052 1.346706 0.000000 9 H 3.470733 3.393713 2.184204 0.000000 10 H 2.187596 3.922935 3.441791 2.493102 0.000000 11 H 3.499248 1.090227 2.129644 4.305503 5.013026 12 H 3.962739 2.134108 1.089166 2.457956 4.305501 13 C 1.487963 1.473219 2.469017 3.962748 3.499256 14 C 2.486144 2.441728 3.674811 5.305080 4.658484 15 H 2.772758 3.453665 4.601826 6.004372 4.925837 16 C 1.343587 3.780529 4.218130 4.573356 2.638087 17 H 2.137648 4.664383 4.878758 4.766660 2.439371 18 H 2.142945 4.221678 4.920525 5.562214 3.719262 19 H 3.486950 2.703314 4.045278 5.937844 5.614220 11 12 13 14 15 11 H 0.000000 12 H 2.493100 0.000000 13 C 2.187593 3.470733 0.000000 14 C 2.638100 4.573368 1.343590 0.000000 15 H 3.719268 5.562197 2.142915 1.081187 0.000000 16 C 4.658479 5.305066 2.486145 2.940721 2.699621 17 H 5.614225 5.937832 3.486963 4.020636 3.721741 18 H 4.925892 6.004408 2.772811 2.699671 2.080822 19 H 2.439395 4.766678 2.137640 1.079962 1.799528 16 17 18 19 16 C 0.000000 17 H 1.079975 0.000000 18 H 1.081195 1.799516 0.000000 19 H 4.020624 5.100494 3.721779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232213 0.5735875 0.5481201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7842791252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000373 0.000001 0.000463 Rot= 1.000000 -0.000001 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131710055402E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.12D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.02D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.21D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000291367 0.000019746 -0.000504649 2 8 -0.000084676 -0.000008789 -0.000054801 3 8 0.000465741 -0.000011958 -0.000232987 4 6 -0.000002544 -0.000002833 0.000002580 5 6 -0.000055051 0.000004718 0.000058488 6 6 -0.000101472 -0.000002962 0.000122891 7 6 -0.000055849 -0.000004576 0.000059345 8 6 -0.000002720 0.000003018 0.000002925 9 1 0.000004808 0.000000674 -0.000002356 10 1 -0.000004737 0.000000499 0.000005351 11 1 -0.000004849 -0.000000493 0.000005456 12 1 0.000004800 -0.000000659 -0.000002327 13 6 -0.000102160 0.000003542 0.000124243 14 6 -0.000149035 -0.000004094 0.000176968 15 1 -0.000016743 0.000000106 0.000017523 16 6 -0.000145796 0.000004156 0.000173605 17 1 -0.000012149 0.000000286 0.000015049 18 1 -0.000016387 -0.000000087 0.000017217 19 1 -0.000012547 -0.000000293 0.000015477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504649 RMS 0.000117955 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 = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013693017 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.19267 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.100755 0.003694 -0.853086 2 8 0 3.147606 -0.003560 0.085869 3 8 0 1.933355 -0.006671 -2.248092 4 6 0 -2.868890 -0.729862 -0.530142 5 6 0 -1.955547 -1.416360 0.182699 6 6 0 -0.922236 -0.743126 0.988560 7 6 0 -1.956960 1.416398 0.181629 8 6 0 -2.869569 0.728443 -0.530750 9 1 0 -3.631462 -1.230290 -1.125393 10 1 0 -1.944674 -2.506476 0.194338 11 1 0 -1.947148 2.506525 0.192396 12 1 0 -3.632549 1.227653 -1.126501 13 6 0 -0.923165 0.744809 0.988241 14 6 0 -0.030538 1.471860 1.680934 15 1 0 0.750148 1.042341 2.293314 16 6 0 -0.028346 -1.468769 1.681095 17 1 0 -0.019551 -2.548639 1.692053 18 1 0 0.752190 -1.038066 2.292849 19 1 0 -0.023112 2.551731 1.691461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406266 0.000000 3 O 1.405053 2.630929 0.000000 4 C 5.033863 6.091404 5.151302 0.000000 5 C 4.420746 5.295994 4.797867 1.346706 0.000000 6 C 3.617717 4.233842 4.378662 2.469027 1.473224 7 C 4.419437 5.299249 4.802418 2.438169 2.832759 8 C 5.033218 6.092818 5.153420 1.458305 2.438160 9 H 5.869853 6.994839 5.807313 1.089159 2.134108 10 H 4.874787 5.675179 5.220498 2.129648 1.090232 11 H 4.872649 5.680527 5.227852 3.441783 3.922906 12 H 5.868868 6.996873 5.810406 2.184189 3.393692 13 C 3.617158 4.236214 4.381584 2.875063 2.526927 14 C 3.622041 3.849896 4.634672 4.218137 3.780500 15 H 3.578094 3.422649 4.808822 4.920370 4.221456 16 C 3.622609 3.844249 4.628662 3.674812 2.441729 17 H 4.181846 4.368997 5.079389 4.045347 2.703384 18 H 3.577820 3.417452 4.804068 4.601791 3.453647 19 H 4.180673 4.377316 5.088543 4.878814 4.664377 6 7 8 9 10 6 C 0.000000 7 C 2.526922 0.000000 8 C 2.875051 1.346707 0.000000 9 H 3.470739 3.393703 2.184196 0.000000 10 H 2.187594 3.922914 3.441784 2.493109 0.000000 11 H 3.499222 1.090224 2.129643 4.305493 5.013002 12 H 3.962733 2.134111 1.089160 2.457943 4.305491 13 C 1.487936 1.473223 2.469025 3.962743 3.499231 14 C 2.486096 2.441740 3.674821 5.305067 4.658437 15 H 2.772570 3.453631 4.601762 6.004241 4.925633 16 C 1.343578 3.780495 4.218121 4.573367 2.638104 17 H 2.137667 4.664382 4.878803 4.766754 2.439472 18 H 2.142863 4.221509 4.920406 5.562169 3.719280 19 H 3.486915 2.703395 4.045357 5.937890 5.614199 11 12 13 14 15 11 H 0.000000 12 H 2.493107 0.000000 13 C 2.187590 3.470739 0.000000 14 C 2.638118 4.573381 1.343581 0.000000 15 H 3.719287 5.562150 2.142830 1.081188 0.000000 16 C 4.658432 5.305051 2.486097 2.940630 2.699359 17 H 5.614204 5.937877 3.486929 4.020530 3.721436 18 H 4.925693 6.004279 2.772627 2.699413 2.080407 19 H 2.439499 4.766774 2.137658 1.079948 1.799560 16 17 18 19 16 C 0.000000 17 H 1.079962 0.000000 18 H 1.081196 1.799548 0.000000 19 H 4.020517 5.100372 3.721478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173550 0.5715595 0.5453945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5397531358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000372 0.000001 0.000458 Rot= 1.000000 -0.000001 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132207395027E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.03D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.56D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000276041 0.000020857 -0.000476960 2 8 -0.000091003 -0.000009229 -0.000051095 3 8 0.000446170 -0.000012641 -0.000211416 4 6 -0.000004598 -0.000002628 0.000005297 5 6 -0.000052375 0.000004401 0.000055512 6 6 -0.000094442 -0.000002737 0.000113567 7 6 -0.000053240 -0.000004258 0.000056444 8 6 -0.000004787 0.000002830 0.000005679 9 1 0.000004205 0.000000626 -0.000001824 10 1 -0.000004498 0.000000466 0.000005059 11 1 -0.000004619 -0.000000461 0.000005174 12 1 0.000004196 -0.000000610 -0.000001793 13 6 -0.000095181 0.000003345 0.000115027 14 6 -0.000137985 -0.000003783 0.000162586 15 1 -0.000015469 0.000000115 0.000016035 16 6 -0.000134510 0.000003814 0.000159008 17 1 -0.000011194 0.000000262 0.000013767 18 1 -0.000015088 -0.000000098 0.000015710 19 1 -0.000011623 -0.000000272 0.000014224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476960 RMS 0.000111276 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 = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015216794 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.43699 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.105989 0.004161 -0.862436 2 8 0 3.144981 -0.003969 0.085238 3 8 0 1.951383 -0.007238 -2.258966 4 6 0 -2.869413 -0.729858 -0.529929 5 6 0 -1.958332 -1.416345 0.185814 6 6 0 -0.927382 -0.743105 0.994694 7 6 0 -1.959794 1.416395 0.184800 8 6 0 -2.870108 0.728445 -0.530518 9 1 0 -3.630174 -1.230281 -1.127483 10 1 0 -1.947623 -2.506458 0.197668 11 1 0 -1.950176 2.506518 0.195813 12 1 0 -3.631278 1.227648 -1.128576 13 6 0 -0.928371 0.744804 0.994447 14 6 0 -0.037860 1.471826 1.689872 15 1 0 0.741257 1.042150 2.304140 16 6 0 -0.035483 -1.468716 1.689808 17 1 0 -0.026677 -2.548573 1.700893 18 1 0 0.743515 -1.037859 2.303414 19 1 0 -0.030513 2.551681 1.700635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406291 0.000000 3 O 1.405108 2.630585 0.000000 4 C 5.040235 6.089193 5.172215 0.000000 5 C 4.431182 5.296105 4.821660 1.346707 0.000000 6 C 3.634374 4.237637 4.406255 2.469035 1.473227 7 C 4.429639 5.299629 4.826595 2.438164 2.832740 8 C 5.039474 6.090720 5.174507 1.458303 2.438153 9 H 5.873472 6.991227 5.824935 1.089152 2.134110 10 H 4.884547 5.675360 5.242461 2.129648 1.090230 11 H 4.882024 5.681144 5.250435 3.441777 3.922884 12 H 5.872307 6.993419 5.828278 2.184181 3.393680 13 C 3.633718 4.240226 4.409449 2.875064 2.526909 14 C 3.642033 3.857888 4.662407 4.218130 3.780468 15 H 3.600989 3.434498 4.836068 4.920253 4.221289 16 C 3.642694 3.851685 4.655788 3.674820 2.441739 17 H 4.199448 4.375473 5.104075 4.045422 2.703461 18 H 3.600659 3.428742 4.830780 4.601733 3.453616 19 H 4.198075 4.384589 5.114139 4.878859 4.664376 6 7 8 9 10 6 C 0.000000 7 C 2.526904 0.000000 8 C 2.875051 1.346709 0.000000 9 H 3.470744 3.393693 2.184188 0.000000 10 H 2.187592 3.922893 3.441777 2.493117 0.000000 11 H 3.499196 1.090222 2.129642 4.305482 5.012977 12 H 3.962726 2.134113 1.089154 2.457930 4.305480 13 C 1.487909 1.473227 2.469034 3.962738 3.499205 14 C 2.486049 2.441751 3.674830 5.305054 4.658392 15 H 2.772389 3.453598 4.601701 6.004115 4.925436 16 C 1.343569 3.780461 4.218111 4.573378 2.638118 17 H 2.137686 4.664381 4.878847 4.766844 2.439569 18 H 2.142784 4.221346 4.920292 5.562126 3.719298 19 H 3.486881 2.703472 4.045434 5.937934 5.614178 11 12 13 14 15 11 H 0.000000 12 H 2.493114 0.000000 13 C 2.187588 3.470745 0.000000 14 C 2.638134 4.573393 1.343572 0.000000 15 H 3.719305 5.562105 2.142748 1.081189 0.000000 16 C 4.658386 5.305036 2.486051 2.940544 2.699107 17 H 5.614184 5.937919 3.486897 4.020429 3.721145 18 H 4.925501 6.004156 2.772451 2.699166 2.080010 19 H 2.439598 4.766866 2.137675 1.079934 1.799592 16 17 18 19 16 C 0.000000 17 H 1.079949 0.000000 18 H 1.081198 1.799579 0.000000 19 H 4.020415 5.100255 3.721190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117217 0.5695107 0.5426917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2990068710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000370 0.000001 0.000453 Rot= 1.000000 -0.000001 0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132673981387E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.03D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.71D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000261327 0.000022034 -0.000449670 2 8 -0.000097165 -0.000009696 -0.000047911 3 8 0.000426686 -0.000013372 -0.000189874 4 6 -0.000006686 -0.000002397 0.000007856 5 6 -0.000049750 0.000004061 0.000052572 6 6 -0.000087554 -0.000002501 0.000104430 7 6 -0.000050697 -0.000003913 0.000053584 8 6 -0.000006895 0.000002622 0.000008276 9 1 0.000003593 0.000000576 -0.000001327 10 1 -0.000004262 0.000000433 0.000004771 11 1 -0.000004395 -0.000000423 0.000004895 12 1 0.000003585 -0.000000558 -0.000001289 13 6 -0.000088332 0.000003122 0.000106002 14 6 -0.000127115 -0.000003457 0.000148572 15 1 -0.000014200 0.000000117 0.000014593 16 6 -0.000123372 0.000003465 0.000144753 17 1 -0.000010256 0.000000241 0.000012518 18 1 -0.000013795 -0.000000107 0.000014244 19 1 -0.000010718 -0.000000247 0.000013005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449670 RMS 0.000104762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.017020033 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.68131 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.111212 0.004689 -0.871801 2 8 0 3.141995 -0.004429 0.084822 3 8 0 1.969765 -0.007881 -2.269770 4 6 0 -2.870080 -0.729852 -0.529539 5 6 0 -1.961162 -1.416329 0.188961 6 6 0 -0.932466 -0.743083 1.000708 7 6 0 -1.962681 1.416391 0.188012 8 6 0 -2.870794 0.728449 -0.530107 9 1 0 -3.629113 -1.230272 -1.129279 10 1 0 -1.950611 -2.506440 0.201019 11 1 0 -1.953256 2.506512 0.199267 12 1 0 -3.630235 1.227644 -1.130352 13 6 0 -0.933524 0.744799 1.000543 14 6 0 -0.045049 1.471796 1.698578 15 1 0 0.732571 1.041968 2.314640 16 6 0 -0.042460 -1.468665 1.698257 17 1 0 -0.033633 -2.548508 1.709452 18 1 0 0.735077 -1.037659 2.313616 19 1 0 -0.037785 2.551635 1.709576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406316 0.000000 3 O 1.405163 2.630255 0.000000 4 C 5.046777 6.086766 5.193625 0.000000 5 C 4.441704 5.295896 4.845747 1.346708 0.000000 6 C 3.650948 4.240954 4.433902 2.469044 1.473231 7 C 4.439900 5.299726 4.851120 2.438158 2.832721 8 C 5.045886 6.088422 5.196115 1.458301 2.438146 9 H 5.877308 6.987463 5.843149 1.089146 2.134112 10 H 4.894396 5.675226 5.264688 2.129648 1.090229 11 H 4.891442 5.681506 5.273367 3.441770 3.922862 12 H 5.875941 6.989833 5.846776 2.184171 3.393668 13 C 3.650185 4.243789 4.437405 2.875065 2.526891 14 C 3.661790 3.865320 4.690064 4.218123 3.780436 15 H 3.623535 3.445629 4.863090 4.920142 4.221129 16 C 3.662550 3.858486 4.682753 3.674827 2.441748 17 H 4.216875 4.381366 5.128606 4.045494 2.703533 18 H 3.623136 3.439235 4.857193 4.601677 3.453586 19 H 4.215285 4.391388 5.139705 4.878902 4.664374 6 7 8 9 10 6 C 0.000000 7 C 2.526885 0.000000 8 C 2.875050 1.346710 0.000000 9 H 3.470749 3.393682 2.184180 0.000000 10 H 2.187589 3.922871 3.441771 2.493124 0.000000 11 H 3.499170 1.090219 2.129641 4.305471 5.012953 12 H 3.962719 2.134115 1.089148 2.457916 4.305470 13 C 1.487883 1.473230 2.469042 3.962732 3.499180 14 C 2.486005 2.441761 3.674838 5.305041 4.658348 15 H 2.772214 3.453567 4.601643 6.003993 4.925246 16 C 1.343561 3.780429 4.218102 4.573387 2.638131 17 H 2.137704 4.664379 4.878888 4.766930 2.439660 18 H 2.142709 4.221191 4.920183 5.562084 3.719314 19 H 3.486849 2.703546 4.045507 5.937975 5.614157 11 12 13 14 15 11 H 0.000000 12 H 2.493121 0.000000 13 C 2.187585 3.470750 0.000000 14 C 2.638149 4.573404 1.343564 0.000000 15 H 3.719322 5.562061 2.142669 1.081192 0.000000 16 C 4.658342 5.305021 2.486006 2.940462 2.698867 17 H 5.614164 5.937960 3.486865 4.020334 3.720865 18 H 4.925318 6.004038 2.772282 2.698932 2.079629 19 H 2.439692 4.766953 2.137693 1.079920 1.799623 16 17 18 19 16 C 0.000000 17 H 1.079937 0.000000 18 H 1.081201 1.799609 0.000000 19 H 4.020319 5.100144 3.720916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063332 0.5674408 0.5400131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622828170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000368 0.000001 0.000447 Rot= 1.000000 -0.000002 0.000041 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133110592269E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.04D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000247308 0.000023292 -0.000422850 2 8 -0.000103130 -0.000010189 -0.000045324 3 8 0.000407351 -0.000014167 -0.000168387 4 6 -0.000008803 -0.000002161 0.000010246 5 6 -0.000047209 0.000003699 0.000049674 6 6 -0.000080803 -0.000002222 0.000095499 7 6 -0.000048230 -0.000003553 0.000050780 8 6 -0.000009022 0.000002403 0.000010716 9 1 0.000002980 0.000000523 -0.000000861 10 1 -0.000004036 0.000000391 0.000004486 11 1 -0.000004180 -0.000000391 0.000004623 12 1 0.000002965 -0.000000501 -0.000000823 13 6 -0.000081649 0.000002911 0.000097196 14 6 -0.000116468 -0.000003130 0.000134981 15 1 -0.000012952 0.000000123 0.000013199 16 6 -0.000112449 0.000003098 0.000130889 17 1 -0.000009335 0.000000209 0.000011299 18 1 -0.000012507 -0.000000102 0.000012832 19 1 -0.000009831 -0.000000231 0.000011824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422850 RMS 0.000098442 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 = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019162372 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.92563 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.116423 0.005289 -0.881174 2 8 0 3.138623 -0.004950 0.084639 3 8 0 1.988522 -0.008614 -2.280489 4 6 0 -2.870911 -0.729846 -0.528957 5 6 0 -1.964042 -1.416312 0.192140 6 6 0 -0.937479 -0.743060 1.006585 7 6 0 -1.965627 1.416389 0.191267 8 6 0 -2.871647 0.728452 -0.529498 9 1 0 -3.628308 -1.230262 -1.130752 10 1 0 -1.953640 -2.506421 0.204393 11 1 0 -1.956393 2.506506 0.202759 12 1 0 -3.629452 1.227640 -1.131803 13 6 0 -0.938617 0.744796 1.006516 14 6 0 -0.052086 1.471768 1.707029 15 1 0 0.724119 1.041795 2.324776 16 6 0 -0.049253 -1.468616 1.706411 17 1 0 -0.040394 -2.548446 1.717697 18 1 0 0.726911 -1.037468 2.323409 19 1 0 -0.044911 2.551592 1.718261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406340 0.000000 3 O 1.405216 2.629939 0.000000 4 C 5.053512 6.084116 5.215566 0.000000 5 C 4.452319 5.295346 4.870140 1.346710 0.000000 6 C 3.667422 4.243749 4.461586 2.469052 1.473234 7 C 4.450221 5.299523 4.876013 2.438152 2.832702 8 C 5.052474 6.085918 5.218283 1.458299 2.438139 9 H 5.881395 6.983547 5.862004 1.089139 2.134113 10 H 4.904341 5.674755 5.287185 2.129648 1.090227 11 H 4.900901 5.681597 5.296669 3.441762 3.922840 12 H 5.879800 6.986119 5.865956 2.184162 3.393656 13 C 3.666540 4.246865 4.465442 2.875066 2.526873 14 C 3.681275 3.872140 4.717617 4.218117 3.780406 15 H 3.645679 3.455969 4.889840 4.920034 4.220975 16 C 3.682139 3.864585 4.709512 3.674834 2.441755 17 H 4.234094 4.386616 5.152935 4.045563 2.703603 18 H 3.645194 3.448846 4.883245 4.601624 3.453557 19 H 4.232267 4.397672 5.165220 4.878944 4.664372 6 7 8 9 10 6 C 0.000000 7 C 2.526866 0.000000 8 C 2.875049 1.346712 0.000000 9 H 3.470754 3.393671 2.184171 0.000000 10 H 2.187587 3.922850 3.441764 2.493131 0.000000 11 H 3.499143 1.090217 2.129640 4.305461 5.012928 12 H 3.962712 2.134117 1.089141 2.457903 4.305459 13 C 1.487857 1.473234 2.469051 3.962727 3.499154 14 C 2.485962 2.441770 3.674847 5.305029 4.658305 15 H 2.772047 3.453536 4.601586 6.003877 4.925064 16 C 1.343553 3.780398 4.218093 4.573395 2.638141 17 H 2.137722 4.664378 4.878928 4.767011 2.439747 18 H 2.142638 4.221043 4.920079 5.562044 3.719329 19 H 3.486817 2.703617 4.045577 5.938015 5.614137 11 12 13 14 15 11 H 0.000000 12 H 2.493127 0.000000 13 C 2.187582 3.470755 0.000000 14 C 2.638161 4.573414 1.343557 0.000000 15 H 3.719338 5.562019 2.142594 1.081195 0.000000 16 C 4.658299 5.305006 2.485964 2.940386 2.698637 17 H 5.614145 5.937997 3.486836 4.020245 3.720599 18 H 4.925142 6.003924 2.772121 2.698708 2.079265 19 H 2.439782 4.767038 2.137710 1.079906 1.799654 16 17 18 19 16 C 0.000000 17 H 1.079925 0.000000 18 H 1.081205 1.799638 0.000000 19 H 4.020228 5.100039 3.720654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012029 0.5653496 0.5373603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8298582380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000366 0.000001 0.000439 Rot= 1.000000 -0.000002 0.000039 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133518123630E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.05D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000234081 0.000024639 -0.000396593 2 8 -0.000108884 -0.000010710 -0.000043381 3 8 0.000388216 -0.000015033 -0.000146978 4 6 -0.000010939 -0.000001905 0.000012475 5 6 -0.000044739 0.000003319 0.000046827 6 6 -0.000074252 -0.000001942 0.000086816 7 6 -0.000045860 -0.000003166 0.000048030 8 6 -0.000011181 0.000002173 0.000012994 9 1 0.000002360 0.000000467 -0.000000432 10 1 -0.000003816 0.000000353 0.000004208 11 1 -0.000003974 -0.000000350 0.000004356 12 1 0.000002345 -0.000000443 -0.000000388 13 6 -0.000075152 0.000002660 0.000088647 14 6 -0.000106093 -0.000002786 0.000121838 15 1 -0.000011715 0.000000116 0.000011863 16 6 -0.000101753 0.000002732 0.000117451 17 1 -0.000008435 0.000000185 0.000010120 18 1 -0.000011238 -0.000000101 0.000011464 19 1 -0.000008971 -0.000000206 0.000010683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396593 RMS 0.000092347 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 = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021710784 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.16995 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.121624 0.005975 -0.890549 2 8 0 3.134838 -0.005540 0.084708 3 8 0 2.007675 -0.009452 -2.291105 4 6 0 -2.871928 -0.729839 -0.528164 5 6 0 -1.966978 -1.416294 0.195351 6 6 0 -0.942411 -0.743037 1.012307 7 6 0 -1.968640 1.416388 0.194567 8 6 0 -2.872691 0.728457 -0.528675 9 1 0 -3.627793 -1.230251 -1.131873 10 1 0 -1.956718 -2.506401 0.207787 11 1 0 -1.959595 2.506501 0.206294 12 1 0 -3.628964 1.227637 -1.132896 13 6 0 -0.943642 0.744793 1.012349 14 6 0 -0.058951 1.471744 1.715193 15 1 0 0.715934 1.041631 2.334504 16 6 0 -0.055835 -1.468568 1.714233 17 1 0 -0.046933 -2.548385 1.725589 18 1 0 0.719057 -1.037284 2.332741 19 1 0 -0.051873 2.551553 1.726662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406364 0.000000 3 O 1.405268 2.629638 0.000000 4 C 5.060465 6.081238 5.238076 0.000000 5 C 4.463036 5.294430 4.894847 1.346711 0.000000 6 C 3.683774 4.245975 4.489286 2.469061 1.473237 7 C 4.460606 5.299003 4.901293 2.438147 2.832682 8 C 5.059260 6.083206 5.241053 1.458297 2.438132 9 H 5.885770 6.979482 5.881554 1.089132 2.134115 10 H 4.914391 5.673922 5.309955 2.129649 1.090226 11 H 4.910402 5.681406 5.320362 3.441755 3.922817 12 H 5.883915 6.982285 5.885877 2.184152 3.393643 13 C 3.682761 4.249413 4.493547 2.875067 2.526856 14 C 3.700443 3.878291 4.745030 4.218111 3.780377 15 H 3.667358 3.465436 4.916261 4.919932 4.220827 16 C 3.701418 3.869910 4.736014 3.674840 2.441762 17 H 4.251067 4.391152 5.177009 4.045629 2.703670 18 H 3.666767 3.457477 4.908862 4.601574 3.453530 19 H 4.248982 4.403392 5.190658 4.878984 4.664370 6 7 8 9 10 6 C 0.000000 7 C 2.526848 0.000000 8 C 2.875048 1.346713 0.000000 9 H 3.470758 3.393660 2.184162 0.000000 10 H 2.187584 3.922829 3.441756 2.493138 0.000000 11 H 3.499117 1.090214 2.129640 4.305449 5.012903 12 H 3.962704 2.134119 1.089134 2.457889 4.305448 13 C 1.487831 1.473237 2.469059 3.962721 3.499129 14 C 2.485922 2.441778 3.674854 5.305017 4.658265 15 H 2.771886 3.453507 4.601533 6.003764 4.924888 16 C 1.343545 3.780368 4.218085 4.573402 2.638149 17 H 2.137741 4.664377 4.878966 4.767088 2.439829 18 H 2.142570 4.220902 4.919980 5.562005 3.719342 19 H 3.486787 2.703685 4.045645 5.938053 5.614117 11 12 13 14 15 11 H 0.000000 12 H 2.493134 0.000000 13 C 2.187578 3.470760 0.000000 14 C 2.638171 4.573423 1.343549 0.000000 15 H 3.719352 5.561979 2.142522 1.081199 0.000000 16 C 4.658257 5.304991 2.485923 2.940315 2.698419 17 H 5.614126 5.938033 3.486807 4.020161 3.720344 18 H 4.924974 6.003816 2.771968 2.698497 2.078918 19 H 2.439868 4.767118 2.137726 1.079892 1.799684 16 17 18 19 16 C 0.000000 17 H 1.079913 0.000000 18 H 1.081211 1.799667 0.000000 19 H 4.020142 5.099940 3.720405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963469 0.5632367 0.5347352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6020566786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000364 0.000001 0.000431 Rot= 1.000000 -0.000002 0.000035 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133897584867E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.22D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.05D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.81D-09 Max=5.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000221716 0.000026096 -0.000370959 2 8 -0.000114408 -0.000011271 -0.000042153 3 8 0.000369344 -0.000015983 -0.000125670 4 6 -0.000013088 -0.000001636 0.000014539 5 6 -0.000042367 0.000002923 0.000044048 6 6 -0.000067906 -0.000001643 0.000078394 7 6 -0.000043588 -0.000002760 0.000045356 8 6 -0.000013360 0.000001928 0.000015109 9 1 0.000001740 0.000000408 -0.000000039 10 1 -0.000003605 0.000000313 0.000003935 11 1 -0.000003777 -0.000000307 0.000004097 12 1 0.000001724 -0.000000381 0.000000011 13 6 -0.000068885 0.000002393 0.000080378 14 6 -0.000096020 -0.000002433 0.000109189 15 1 -0.000010499 0.000000105 0.000010582 16 6 -0.000091332 0.000002360 0.000104462 17 1 -0.000007561 0.000000161 0.000008982 18 1 -0.000009989 -0.000000095 0.000010151 19 1 -0.000008141 -0.000000180 0.000009588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370959 RMS 0.000086509 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 = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024744320 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.41426 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.758987 -0.000129 -0.341495 2 8 0 3.080251 0.000144 0.198684 3 8 0 1.379024 -0.001369 -1.716022 4 6 0 -2.896420 -0.723511 -0.425809 5 6 0 -1.843419 -1.413010 0.080898 6 6 0 -0.701531 -0.726569 0.664021 7 6 0 -1.844456 1.412802 0.079682 8 6 0 -2.897010 0.722095 -0.426309 9 1 0 -3.762038 -1.233440 -0.847351 10 1 0 -1.825515 -2.502617 0.081273 11 1 0 -1.827448 2.502422 0.079336 12 1 0 -3.763165 1.231026 -0.847954 13 6 0 -0.701907 0.727688 0.663086 14 6 0 0.453681 1.405612 0.997339 15 1 0 1.125785 1.096949 1.793437 16 6 0 0.454283 -1.403385 0.999465 17 1 0 0.572940 -2.454233 0.760459 18 1 0 1.125784 -1.093277 1.795545 19 1 0 0.571718 2.456183 0.756839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427421 0.000000 3 O 1.426078 2.561303 0.000000 4 C 4.712028 6.052624 4.523887 0.000000 5 C 3.892554 5.123807 3.950416 1.356824 0.000000 6 C 2.755527 3.878985 3.243336 2.450566 1.454352 7 C 3.893400 5.124695 3.951614 2.434334 2.825812 8 C 4.712442 6.053055 4.524514 1.445606 2.434335 9 H 5.679672 7.030849 5.357528 1.089505 2.138923 10 H 4.392020 5.508551 4.444725 2.137566 1.089754 11 H 4.393447 5.510095 4.446768 3.435770 3.915465 12 H 5.680353 7.031562 5.358587 2.179374 3.396928 13 C 2.755884 3.879395 3.243756 2.847377 2.494910 14 C 2.339318 3.084162 3.193460 4.216834 3.749821 15 H 2.482430 2.750665 3.686020 4.941382 4.248394 16 C 2.338708 3.083318 3.192908 3.704165 2.474528 17 H 2.940006 3.553331 3.577607 4.054514 2.717487 18 H 2.482511 2.750541 3.686122 4.609692 3.443603 19 H 2.940989 3.554772 3.578596 4.851504 4.610904 6 7 8 9 10 6 C 0.000000 7 C 2.494922 0.000000 8 C 2.847380 1.356824 0.000000 9 H 3.450778 3.396927 2.179374 0.000000 10 H 2.181119 3.915464 3.435769 2.494649 0.000000 11 H 3.469284 1.089753 2.137569 4.307906 5.005040 12 H 3.935969 2.138924 1.089505 2.464467 4.307904 13 C 1.454257 1.454359 2.450570 3.935969 3.469275 14 C 2.447818 2.474587 3.704200 5.304693 4.616077 15 H 2.817780 3.443697 4.609844 6.024557 4.959693 16 C 1.380764 3.749814 4.216831 4.606189 2.692372 17 H 2.149046 4.610988 4.851600 4.781989 2.493235 18 H 2.180344 4.248169 4.941162 5.558358 3.692578 19 H 3.429240 2.717551 4.054500 5.913391 5.549127 11 12 13 14 15 11 H 0.000000 12 H 2.494657 0.000000 13 C 2.181122 3.450782 0.000000 14 C 2.692448 4.606233 1.380829 0.000000 15 H 3.692571 5.558485 2.180482 1.086631 0.000000 16 C 4.616087 5.304710 2.447733 2.808998 2.707947 17 H 5.549254 5.913538 3.429188 3.868945 3.739462 18 H 4.959436 6.024309 2.817593 2.708007 2.190227 19 H 2.493421 4.782006 2.149094 1.084192 1.796954 16 17 18 19 16 C 0.000000 17 H 1.084198 0.000000 18 H 1.086657 1.797008 0.000000 19 H 3.868969 4.910417 3.739595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207102 0.7029904 0.6561096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0035345967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= 0.021293 -0.000022 -0.029234 Rot= 0.999994 -0.000009 -0.003390 0.000005 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370075406948E-02 A.U. after 20 cycles NFock= 19 Conv=0.33D-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=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.63D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.61D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-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 16 -0.005031771 0.000009059 0.005391475 2 8 -0.000667323 0.000004280 -0.000512178 3 8 0.000325068 0.000001166 0.001239432 4 6 -0.000222934 0.000517353 0.000005525 5 6 0.000509106 0.000143443 0.000489765 6 6 -0.001055548 0.000986463 -0.000652747 7 6 0.000515928 -0.000144245 0.000487080 8 6 -0.000222345 -0.000516415 0.000010774 9 1 0.000014481 -0.000004790 0.000005915 10 1 0.000017051 0.000016425 0.000017944 11 1 0.000019697 -0.000016804 0.000013210 12 1 0.000016229 0.000004916 0.000002063 13 6 -0.000985059 -0.000935174 -0.000615021 14 6 0.003490447 -0.002044373 -0.002781088 15 1 -0.000366026 0.000213778 0.000126530 16 6 0.003560855 0.001989844 -0.002763843 17 1 0.000221825 0.000199516 -0.000291567 18 1 -0.000358635 -0.000218714 0.000123634 19 1 0.000218954 -0.000205729 -0.000296904 ------------------------------------------------------------------- Cartesian Forces: Max 0.005391475 RMS 0.001403427 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 = 0.000004059 at pt 47 Maximum DWI gradient std dev = 0.052675118 at pt 41 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 0.24429 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.751029 -0.000117 -0.332959 2 8 0 3.078244 0.000158 0.197067 3 8 0 1.380076 -0.001365 -1.712268 4 6 0 -2.897034 -0.721896 -0.425631 5 6 0 -1.841964 -1.412247 0.082617 6 6 0 -0.704486 -0.723245 0.661749 7 6 0 -1.842979 1.412047 0.081376 8 6 0 -2.897610 0.720487 -0.426136 9 1 0 -3.761398 -1.233882 -0.847138 10 1 0 -1.824568 -2.501691 0.082295 11 1 0 -1.826431 2.501502 0.080224 12 1 0 -3.762471 1.231480 -0.847829 13 6 0 -0.704850 0.724378 0.660847 14 6 0 0.466763 1.396742 0.985138 15 1 0 1.114939 1.102403 1.806510 16 6 0 0.467403 -1.394584 0.987243 17 1 0 0.584770 -2.444726 0.743825 18 1 0 1.115053 -1.098806 1.808537 19 1 0 0.583582 2.446569 0.740132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429135 0.000000 3 O 1.428321 2.555256 0.000000 4 C 4.704683 6.050873 4.524188 0.000000 5 C 3.882836 5.120198 3.948892 1.359439 0.000000 6 C 2.746254 3.879212 3.240751 2.447379 1.450508 7 C 3.883654 5.121059 3.950060 2.433475 2.824295 8 C 4.705082 6.051287 4.524799 1.442382 2.433469 9 H 5.672160 7.028080 5.357453 1.089459 2.140207 10 H 4.383514 5.505450 4.443178 2.139122 1.089582 11 H 4.384865 5.506924 4.445117 3.434003 3.913781 12 H 5.672794 7.028750 5.358447 2.177822 3.397554 13 C 2.746613 3.879611 3.241187 2.842149 2.488483 14 C 2.310397 3.064528 3.172514 4.218297 3.746356 15 H 2.489475 2.767637 3.697350 4.940288 4.247181 16 C 2.309797 3.063686 3.171969 3.710547 2.480289 17 H 2.914744 3.534658 3.554562 4.056936 2.718869 18 H 2.489495 2.767431 3.697388 4.607647 3.438167 19 H 2.915601 3.535984 3.555426 4.849006 4.605004 6 7 8 9 10 6 C 0.000000 7 C 2.488467 0.000000 8 C 2.842120 1.359438 0.000000 9 H 3.447056 3.397559 2.177826 0.000000 10 H 2.180188 3.913781 3.433999 2.494493 0.000000 11 H 3.463513 1.089581 2.139122 4.307805 5.003194 12 H 3.930782 2.140205 1.089460 2.465362 4.307803 13 C 1.447623 1.450521 2.447395 3.930812 3.463526 14 C 2.443512 2.480308 3.710529 5.306106 4.611193 15 H 2.820244 3.438203 4.607724 6.023183 4.960152 16 C 1.389232 3.746416 4.218350 4.612324 2.701434 17 H 2.152304 4.605160 4.849160 4.783982 2.499155 18 H 2.183321 4.247048 4.940147 5.554334 3.686376 19 H 3.422424 2.718895 4.056875 5.911344 5.542311 11 12 13 14 15 11 H 0.000000 12 H 2.494491 0.000000 13 C 2.180192 3.447071 0.000000 14 C 2.701501 4.612320 1.389214 0.000000 15 H 3.686353 5.554395 2.183364 1.086931 0.000000 16 C 4.611273 5.306178 2.443504 2.791326 2.706556 17 H 5.542511 5.911544 3.422459 3.850848 3.740655 18 H 4.960001 6.023018 2.820149 2.706662 2.201209 19 H 2.499332 4.783956 2.152274 1.084349 1.796186 16 17 18 19 16 C 0.000000 17 H 1.084355 0.000000 18 H 1.086950 1.796194 0.000000 19 H 3.850846 4.891296 3.740806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359881 0.7047014 0.6575235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2783612559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= 0.000057 -0.000002 -0.000048 Rot= 1.000000 0.000001 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263753040122E-02 A.U. after 17 cycles NFock= 16 Conv=0.64D-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=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.011913365 0.000010659 0.012763269 2 8 -0.001570514 0.000005257 -0.001178798 3 8 0.000755146 0.000003479 0.002864833 4 6 -0.000485131 0.001128730 0.000039147 5 6 0.001053093 0.000386398 0.001122621 6 6 -0.002105768 0.001972502 -0.001450302 7 6 0.001059307 -0.000384261 0.001115179 8 6 -0.000481131 -0.001127313 0.000035661 9 1 0.000035639 -0.000017438 0.000004718 10 1 0.000045292 0.000042695 0.000040148 11 1 0.000046575 -0.000042630 0.000038359 12 1 0.000036341 0.000017696 0.000003553 13 6 -0.002103125 -0.001976212 -0.001444241 14 6 0.007989467 -0.004965917 -0.006691438 15 1 -0.000713843 0.000392552 0.000447496 16 6 0.007991933 0.004949093 -0.006705504 17 1 0.000535278 0.000451809 -0.000725760 18 1 -0.000711817 -0.000392780 0.000446910 19 1 0.000536624 -0.000454318 -0.000725851 ------------------------------------------------------------------- Cartesian Forces: Max 0.012763269 RMS 0.003289338 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 = 0.000005552 at pt 69 Maximum DWI gradient std dev = 0.025564571 at pt 21 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.48853 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.743260 -0.000111 -0.324631 2 8 0 3.076201 0.000164 0.195555 3 8 0 1.381041 -0.001361 -1.708588 4 6 0 -2.897797 -0.720017 -0.425521 5 6 0 -1.840323 -1.411514 0.084525 6 6 0 -0.707888 -0.719889 0.659251 7 6 0 -1.841329 1.411317 0.083274 8 6 0 -2.898366 0.718610 -0.426031 9 1 0 -3.760647 -1.234344 -0.847133 10 1 0 -1.823631 -2.500780 0.083092 11 1 0 -1.825474 2.500593 0.080993 12 1 0 -3.761709 1.231948 -0.847843 13 6 0 -0.708251 0.721014 0.658357 14 6 0 0.480303 1.387968 0.973182 15 1 0 1.102852 1.109189 1.819791 16 6 0 0.480944 -1.385834 0.975263 17 1 0 0.595648 -2.435716 0.728728 18 1 0 1.102984 -1.105592 1.821792 19 1 0 0.594485 2.437518 0.725032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430848 0.000000 3 O 1.430574 2.549379 0.000000 4 C 4.697643 6.049218 4.524508 0.000000 5 C 3.873181 5.116382 3.947274 1.362558 0.000000 6 C 2.737559 3.879796 3.238297 2.443855 1.446051 7 C 3.873989 5.117231 3.948429 2.432608 2.822831 8 C 4.698035 6.049626 4.525111 1.438627 2.432601 9 H 5.664745 7.025218 5.357173 1.089404 2.141733 10 H 4.375191 5.502338 4.441524 2.140943 1.089396 11 H 4.376518 5.503788 4.443434 3.432020 3.912137 12 H 5.665369 7.025879 5.358153 2.175975 3.398370 13 C 2.737917 3.880191 3.238733 2.836454 2.481641 14 C 2.281698 3.044567 3.151739 4.220370 3.743276 15 H 2.497842 2.786069 3.709470 4.938888 4.245865 16 C 2.281095 3.043730 3.151190 3.717714 2.486434 17 H 2.891151 3.517233 3.533191 4.059565 2.719916 18 H 2.497834 2.785844 3.709478 4.604925 3.431435 19 H 2.891974 3.518515 3.534021 4.846631 4.599303 6 7 8 9 10 6 C 0.000000 7 C 2.481627 0.000000 8 C 2.836425 1.362558 0.000000 9 H 3.442847 3.398377 2.175979 0.000000 10 H 2.179086 3.912137 3.432016 2.494235 0.000000 11 H 3.457583 1.089394 2.140943 4.307676 5.001374 12 H 3.925152 2.141731 1.089404 2.466293 4.307673 13 C 1.440903 1.446065 2.443872 3.925181 3.457595 14 C 2.439961 2.486454 3.717693 5.308081 4.606814 15 H 2.823324 3.431468 4.604999 6.021483 4.961079 16 C 1.398810 3.743347 4.220432 4.619001 2.711114 17 H 2.155945 4.599470 4.846790 4.785806 2.504794 18 H 2.186214 4.245734 4.938748 5.549293 3.678955 19 H 3.416097 2.719950 4.059507 5.909438 5.535898 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 C 2.179092 3.442862 0.000000 14 C 2.711188 4.618997 1.398786 0.000000 15 H 3.678929 5.549351 2.186253 1.087213 0.000000 16 C 4.606908 5.308164 2.439963 2.773803 2.706499 17 H 5.536112 5.909644 3.416145 3.833226 3.743531 18 H 4.960930 6.021319 2.823233 2.706605 2.214782 19 H 2.504988 4.785787 2.155911 1.084515 1.794824 16 17 18 19 16 C 0.000000 17 H 1.084522 0.000000 18 H 1.087236 1.794829 0.000000 19 H 3.833214 4.873236 3.743673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511094 0.7063360 0.6588890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5427735382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= 0.000010 0.000000 -0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612080157055E-03 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.019848763 0.000015033 0.021292017 2 8 -0.002720758 0.000006269 -0.001879042 3 8 0.001185268 0.000005957 0.004800577 4 6 -0.000844750 0.001954713 0.000065919 5 6 0.001724426 0.000672440 0.001967451 6 6 -0.003432671 0.003023485 -0.002541441 7 6 0.001732020 -0.000669563 0.001959599 8 6 -0.000839593 -0.001953427 0.000062627 9 1 0.000066162 -0.000035924 -0.000006246 10 1 0.000077001 0.000073196 0.000058389 11 1 0.000078423 -0.000073115 0.000056610 12 1 0.000066849 0.000036245 -0.000007403 13 6 -0.003431590 -0.003032161 -0.002534878 14 6 0.013388833 -0.008531619 -0.011328919 15 1 -0.001153941 0.000664674 0.000858890 16 6 0.013387723 0.008511494 -0.011351099 17 1 0.000857899 0.000733533 -0.001165003 18 1 -0.001152428 -0.000664642 0.000857145 19 1 0.000859888 -0.000736588 -0.001165192 ------------------------------------------------------------------- Cartesian Forces: Max 0.021292017 RMS 0.005512952 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 = 0.000003323 at pt 70 Maximum DWI gradient std dev = 0.010997108 at pt 15 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.73281 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.735603 -0.000106 -0.316407 2 8 0 3.074062 0.000169 0.194145 3 8 0 1.381917 -0.001356 -1.704864 4 6 0 -2.898666 -0.717976 -0.425440 5 6 0 -1.838581 -1.410815 0.086584 6 6 0 -0.711424 -0.716786 0.656553 7 6 0 -1.839579 1.410621 0.085326 8 6 0 -2.899230 0.716570 -0.425952 9 1 0 -3.759812 -1.234840 -0.847281 10 1 0 -1.822735 -2.499905 0.083749 11 1 0 -1.824562 2.499719 0.081631 12 1 0 -3.760867 1.232447 -0.848003 13 6 0 -0.711785 0.717902 0.655666 14 6 0 0.494063 1.379156 0.961330 15 1 0 1.090036 1.116919 1.832527 16 6 0 0.494702 -1.377043 0.963389 17 1 0 0.605966 -2.426990 0.714620 18 1 0 1.090183 -1.113317 1.834505 19 1 0 0.604826 2.428756 0.710920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432528 0.000000 3 O 1.432797 2.543539 0.000000 4 C 4.690807 6.047569 4.524805 0.000000 5 C 3.863585 5.112387 3.945562 1.366007 0.000000 6 C 2.729143 3.880431 3.235770 2.440233 1.441189 7 C 3.864384 5.113226 3.946707 2.431763 2.821437 8 C 4.691194 6.047972 4.525401 1.434546 2.431756 9 H 5.657383 7.022225 5.356707 1.089344 2.143408 10 H 4.367023 5.499198 4.439784 2.142935 1.089209 11 H 4.368333 5.500630 4.441672 3.429924 3.910562 12 H 5.657999 7.022879 5.357677 2.173959 3.399333 13 C 2.729500 3.880822 3.236205 2.830721 2.474866 14 C 2.253086 3.024330 3.130925 4.222760 3.740367 15 H 2.506475 2.804957 3.721407 4.937104 4.244356 16 C 2.252480 3.023498 3.130373 3.725341 2.492817 17 H 2.868600 3.500498 3.512791 4.062377 2.720817 18 H 2.506438 2.804712 3.721384 4.601582 3.423651 19 H 2.869395 3.501745 3.513592 4.844347 4.593729 6 7 8 9 10 6 C 0.000000 7 C 2.474853 0.000000 8 C 2.830693 1.366006 0.000000 9 H 3.438396 3.399340 2.173963 0.000000 10 H 2.177759 3.910563 3.429919 2.493887 0.000000 11 H 3.451886 1.089208 2.142936 4.307551 4.999625 12 H 3.919477 2.143407 1.089345 2.467287 4.307547 13 C 1.434688 1.441204 2.440250 3.919505 3.451896 14 C 2.437018 2.492841 3.725320 5.310320 4.602697 15 H 2.826773 3.423685 4.601658 6.019399 4.962246 16 C 1.408839 3.740446 4.222826 4.625974 2.721232 17 H 2.159557 4.593904 4.844509 4.787564 2.510359 18 H 2.188742 4.244219 4.936959 5.543391 3.670540 19 H 3.410264 2.720861 4.062324 5.907622 5.529747 11 12 13 14 15 11 H 0.000000 12 H 2.493887 0.000000 13 C 2.177765 3.438412 0.000000 14 C 2.721315 4.625974 1.408814 0.000000 15 H 3.670512 5.543451 2.188784 1.087629 0.000000 16 C 4.602800 5.310409 2.437026 2.756199 2.707336 17 H 5.529973 5.907833 3.410321 3.815774 3.747443 18 H 4.962090 6.019230 2.826679 2.707437 2.230237 19 H 2.510572 4.787554 2.159523 1.084728 1.792860 16 17 18 19 16 C 0.000000 17 H 1.084737 0.000000 18 H 1.087654 1.792859 0.000000 19 H 3.815753 4.855747 3.747572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662302 0.7079412 0.6602249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8045489706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000016 0.000000 -0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246191966841E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.57D-08 Max=8.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.027736163 0.000020116 0.029879729 2 8 -0.004043480 0.000007441 -0.002483127 3 8 0.001508213 0.000008675 0.006932508 4 6 -0.001252592 0.002831030 0.000106928 5 6 0.002404060 0.000910043 0.002889511 6 6 -0.004653933 0.003717338 -0.003776331 7 6 0.002413040 -0.000906284 0.002881601 8 6 -0.001246314 -0.002829960 0.000104233 9 1 0.000100616 -0.000058104 -0.000023993 10 1 0.000103636 0.000098906 0.000069567 11 1 0.000105262 -0.000098831 0.000067629 12 1 0.000101366 0.000058479 -0.000025253 13 6 -0.004652574 -0.003728759 -0.003767907 14 6 0.018852001 -0.012202522 -0.016037563 15 1 -0.001601675 0.000977155 0.001204102 16 6 0.018848751 0.012175886 -0.016066568 17 1 0.001173450 0.001009586 -0.001578259 18 1 -0.001599766 -0.000976639 0.001201861 19 1 0.001176102 -0.001013556 -0.001578668 ------------------------------------------------------------------- Cartesian Forces: Max 0.029879729 RMS 0.007753283 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 = 0.000002981 at pt 13 Maximum DWI gradient std dev = 0.007492321 at pt 12 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 0.97711 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727987 -0.000100 -0.308182 2 8 0 3.071774 0.000173 0.192826 3 8 0 1.382697 -0.001351 -1.700980 4 6 0 -2.899598 -0.715878 -0.425346 5 6 0 -1.836826 -1.410170 0.088737 6 6 0 -0.714804 -0.714155 0.653695 7 6 0 -1.837818 1.409979 0.087474 8 6 0 -2.900158 0.714472 -0.425861 9 1 0 -3.758916 -1.235379 -0.847535 10 1 0 -1.821899 -2.499092 0.084306 11 1 0 -1.823713 2.498906 0.082172 12 1 0 -3.759964 1.232989 -0.848267 13 6 0 -0.715164 0.715263 0.652814 14 6 0 0.507860 1.370205 0.949440 15 1 0 1.076990 1.125238 1.844083 16 6 0 0.508497 -1.368111 0.951479 17 1 0 0.616140 -2.418328 0.700943 18 1 0 1.077151 -1.121629 1.846040 19 1 0 0.615024 2.420060 0.697238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.434145 0.000000 3 O 1.434961 2.537614 0.000000 4 C 4.684080 6.045837 4.525023 0.000000 5 C 3.854054 5.108254 3.943752 1.369601 0.000000 6 C 2.720718 3.880829 3.232969 2.436731 1.436158 7 C 3.854845 5.109085 3.944887 2.430973 2.820150 8 C 4.684462 6.046236 4.525613 1.430351 2.430965 9 H 5.650037 7.019064 5.356059 1.089290 2.145130 10 H 4.358979 5.496011 4.437949 2.145002 1.089033 11 H 4.360272 5.497427 4.439817 3.427819 3.909104 12 H 5.650646 7.019712 5.357021 2.171906 3.400401 13 C 2.721074 3.881217 3.233404 2.825304 2.468557 14 C 2.224423 3.003849 3.109861 4.225228 3.737492 15 H 2.514443 2.823399 3.732309 4.934903 4.242624 16 C 2.223815 3.003023 3.109308 3.733117 2.499326 17 H 2.846465 3.483886 3.492652 4.065375 2.721805 18 H 2.514376 2.823132 3.732256 4.597648 3.415060 19 H 2.847232 3.485098 3.493423 4.842197 4.588301 6 7 8 9 10 6 C 0.000000 7 C 2.468544 0.000000 8 C 2.825276 1.369601 0.000000 9 H 3.433945 3.400408 2.171911 0.000000 10 H 2.176204 3.909105 3.427814 2.493458 0.000000 11 H 3.446749 1.089031 2.145002 4.307465 4.997999 12 H 3.914110 2.145130 1.089291 2.468369 4.307461 13 C 1.429418 1.436173 2.436747 3.914138 3.446758 14 C 2.434528 2.499355 3.733098 5.312585 4.598662 15 H 2.830356 3.415093 4.597725 6.016918 4.963481 16 C 1.418732 3.737577 4.225298 4.633020 2.731639 17 H 2.162834 4.588484 4.842362 4.789391 2.516108 18 H 2.190622 4.242480 4.934753 5.536771 3.661367 19 H 3.404943 2.721858 4.065327 5.905921 5.523797 11 12 13 14 15 11 H 0.000000 12 H 2.493458 0.000000 13 C 2.176211 3.433962 0.000000 14 C 2.731730 4.633023 1.418705 0.000000 15 H 3.661335 5.536830 2.190666 1.088257 0.000000 16 C 4.598773 5.312680 2.434542 2.738317 2.708637 17 H 5.524033 5.906137 3.405008 3.798217 3.751801 18 H 4.963317 6.016744 2.830257 2.708730 2.246867 19 H 2.516338 4.789389 2.162801 1.085028 1.790315 16 17 18 19 16 C 0.000000 17 H 1.085039 0.000000 18 H 1.088284 1.790309 0.000000 19 H 3.798187 4.838389 3.751915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815071 0.7095601 0.6615478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0705228140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000024 0.000000 -0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651086141801E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-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=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.82D-08 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.034577748 0.000025410 0.037525504 2 8 -0.005421070 0.000008708 -0.002906338 3 8 0.001657725 0.000011451 0.009108823 4 6 -0.001616908 0.003529996 0.000192858 5 6 0.002919217 0.001036158 0.003706440 6 6 -0.005337697 0.003803285 -0.004958488 7 6 0.002929373 -0.001031679 0.003698684 8 6 -0.001609654 -0.003529069 0.000190668 9 1 0.000132190 -0.000080895 -0.000042427 10 1 0.000118297 0.000112761 0.000075255 11 1 0.000120115 -0.000112706 0.000073150 12 1 0.000133018 0.000081324 -0.000043812 13 6 -0.005336551 -0.003816942 -0.004948910 14 6 0.023428767 -0.015520072 -0.020236530 15 1 -0.001952115 0.001256124 0.001366043 16 6 0.023422503 0.015486258 -0.020270589 17 1 0.001468459 0.001256844 -0.001946582 18 1 -0.001949666 -0.001255257 0.001363450 19 1 0.001471747 -0.001261697 -0.001947200 ------------------------------------------------------------------- Cartesian Forces: Max 0.037525504 RMS 0.009704030 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 = 0.000005114 at pt 27 Maximum DWI gradient std dev = 0.005921228 at pt 24 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 1.22141 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.720367 -0.000094 -0.299879 2 8 0 3.069301 0.000176 0.191591 3 8 0 1.383372 -0.001346 -1.696849 4 6 0 -2.900556 -0.713814 -0.425208 5 6 0 -1.835132 -1.409599 0.090934 6 6 0 -0.717823 -0.712082 0.650699 7 6 0 -1.836118 1.409410 0.089667 8 6 0 -2.901111 0.712409 -0.425723 9 1 0 -3.757981 -1.235967 -0.847855 10 1 0 -1.821146 -2.498365 0.084800 11 1 0 -1.822947 2.498180 0.082652 12 1 0 -3.759024 1.233580 -0.848596 13 6 0 -0.718182 0.713183 0.649824 14 6 0 0.521553 1.361064 0.937422 15 1 0 1.064167 1.133840 1.853994 16 6 0 0.522186 -1.358990 0.939441 17 1 0 0.626469 -2.409583 0.687286 18 1 0 1.064344 -1.130223 1.855933 19 1 0 0.625376 2.411282 0.683577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.435677 0.000000 3 O 1.437043 2.531515 0.000000 4 C 4.677395 6.043957 4.525121 0.000000 5 C 3.844608 5.104024 3.941841 1.373188 0.000000 6 C 2.712064 3.880773 3.229729 2.433496 1.431170 7 C 3.845391 5.104848 3.942967 2.430268 2.819009 8 C 4.677773 6.044351 4.525705 1.426223 2.430260 9 H 5.642690 7.015717 5.355240 1.089244 2.146816 10 H 4.351051 5.492776 4.436025 2.147058 1.088874 11 H 4.352330 5.494178 4.437876 3.425794 3.907806 12 H 5.643294 7.016360 5.356194 2.169924 3.401540 13 C 2.712420 3.881158 3.230164 2.820420 2.462952 14 C 2.195636 2.983169 3.088410 4.227613 3.734579 15 H 2.521026 2.840658 3.741527 4.932303 4.240683 16 C 2.195028 2.982350 3.087858 3.740813 2.505888 17 H 2.824313 3.466999 3.472263 4.068560 2.723066 18 H 2.520929 2.840368 3.741444 4.593194 3.405911 19 H 2.825053 3.468176 3.473004 4.840230 4.583061 6 7 8 9 10 6 C 0.000000 7 C 2.462940 0.000000 8 C 2.820392 1.373189 0.000000 9 H 3.429677 3.401547 2.169929 0.000000 10 H 2.174482 3.907807 3.425789 2.492955 0.000000 11 H 3.442348 1.088872 2.147059 4.307442 4.996546 12 H 3.909271 2.146816 1.089245 2.469548 4.307438 13 C 1.425265 1.431185 2.433512 3.909297 3.442357 14 C 2.432324 2.505921 3.740796 5.314715 4.594606 15 H 2.833873 3.405942 4.593272 6.014074 4.964675 16 C 1.428105 3.734669 4.227687 4.639978 2.742224 17 H 2.165634 4.583251 4.840398 4.791392 2.522240 18 H 2.191700 4.240532 4.932148 5.529599 3.651681 19 H 3.400098 2.723129 4.068517 5.904365 5.518029 11 12 13 14 15 11 H 0.000000 12 H 2.492956 0.000000 13 C 2.174490 3.429693 0.000000 14 C 2.742325 4.639984 1.428078 0.000000 15 H 3.651644 5.529657 2.191745 1.089112 0.000000 16 C 4.594725 5.314815 2.432343 2.720055 2.710047 17 H 5.518275 5.904585 3.400170 3.780391 3.756146 18 H 4.964503 6.013894 2.833769 2.710129 2.264065 19 H 2.522489 4.791399 2.165601 1.085437 1.787252 16 17 18 19 16 C 0.000000 17 H 1.085450 0.000000 18 H 1.089140 1.787241 0.000000 19 H 3.780353 4.820866 3.756244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970593 0.7112231 0.6628694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3456118866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000017 0.000000 -0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113487774332E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.039881973 0.000030598 0.043712677 2 8 -0.006744240 0.000010013 -0.003124369 3 8 0.001621250 0.000014139 0.011197977 4 6 -0.001879187 0.003932658 0.000338525 5 6 0.003188172 0.001032429 0.004309563 6 6 -0.005336969 0.003356666 -0.005971858 7 6 0.003199258 -0.001027579 0.004302088 8 6 -0.001871178 -0.003931734 0.000336614 9 1 0.000156133 -0.000101444 -0.000056387 10 1 0.000119102 0.000113039 0.000078693 11 1 0.000121081 -0.000113018 0.000076454 12 1 0.000157041 0.000101925 -0.000057891 13 6 -0.005336252 -0.003371971 -0.005962070 14 6 0.026662951 -0.018212019 -0.023628448 15 1 -0.002148288 0.001457709 0.001320839 16 6 0.026652969 0.018170950 -0.023665490 17 1 0.001730809 0.001462244 -0.002262141 18 1 -0.002145315 -0.001456707 0.001318123 19 1 0.001734634 -0.001467895 -0.002262899 ------------------------------------------------------------------- Cartesian Forces: Max 0.043712677 RMS 0.011217445 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 = 0.000005482 at pt 28 Maximum DWI gradient std dev = 0.004700742 at pt 24 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 1.46571 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.712725 -0.000088 -0.291461 2 8 0 3.066625 0.000180 0.190443 3 8 0 1.383932 -0.001340 -1.692417 4 6 0 -2.901513 -0.711846 -0.425000 5 6 0 -1.833543 -1.409117 0.093137 6 6 0 -0.720364 -0.710553 0.647575 7 6 0 -1.834524 1.408931 0.091866 8 6 0 -2.902065 0.710441 -0.425516 9 1 0 -3.757032 -1.236599 -0.848201 10 1 0 -1.820498 -2.497746 0.085264 11 1 0 -1.822288 2.497560 0.083103 12 1 0 -3.758069 1.234215 -0.848952 13 6 0 -0.720723 0.711646 0.646704 14 6 0 0.535047 1.351738 0.925229 15 1 0 1.051939 1.142501 1.861982 16 6 0 0.535674 -1.349686 0.927230 17 1 0 0.637118 -2.400689 0.673395 18 1 0 1.052133 -1.138877 1.863904 19 1 0 0.636048 2.402352 0.669680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437107 0.000000 3 O 1.439021 2.525197 0.000000 4 C 4.670720 6.041889 4.525065 0.000000 5 C 3.835270 5.099729 3.939820 1.376668 0.000000 6 C 2.703048 3.880129 3.225927 2.430603 1.426380 7 C 3.836046 5.100545 3.940938 2.429673 2.818049 8 C 4.671093 6.042279 4.525643 1.422287 2.429664 9 H 5.635349 7.012182 5.354258 1.089210 2.148416 10 H 4.343257 5.489505 4.434024 2.149047 1.088735 11 H 4.344521 5.490892 4.435856 3.423913 3.906707 12 H 5.635946 7.012820 5.355204 2.168082 3.402725 13 C 2.703403 3.880511 3.226362 2.816154 2.458137 14 C 2.166724 2.962348 3.066512 4.229828 3.731611 15 H 2.525760 2.856204 3.748645 4.929368 4.238581 16 C 2.166119 2.961538 3.065963 3.748283 2.512456 17 H 2.801921 3.449626 3.451328 4.071925 2.724716 18 H 2.525633 2.855889 3.748533 4.588328 3.396435 19 H 2.802632 3.450769 3.452039 4.838481 4.578055 6 7 8 9 10 6 C 0.000000 7 C 2.458125 0.000000 8 C 2.816126 1.376669 0.000000 9 H 3.425700 3.402733 2.168086 0.000000 10 H 2.172682 3.906707 3.423908 2.492391 0.000000 11 H 3.438729 1.088733 2.149048 4.307495 4.995307 12 H 3.905044 2.148416 1.089211 2.470815 4.307491 13 C 1.422199 1.426395 2.430619 3.905070 3.438737 14 C 2.430267 2.512495 3.748268 5.316624 4.590497 15 H 2.837190 3.396463 4.588405 6.010940 4.965784 16 C 1.436778 3.731708 4.229905 4.646748 2.752907 17 H 2.167944 4.578252 4.838651 4.793632 2.528872 18 H 2.191954 4.238423 4.929209 5.522059 3.641716 19 H 3.395662 2.724790 4.071887 5.902973 5.512452 11 12 13 14 15 11 H 0.000000 12 H 2.492392 0.000000 13 C 2.172690 3.425717 0.000000 14 C 2.753019 4.646760 1.436752 0.000000 15 H 3.641672 5.522114 2.192001 1.090167 0.000000 16 C 4.590625 5.316729 2.430292 2.701426 2.711325 17 H 5.512709 5.903197 3.395743 3.762253 3.760187 18 H 4.965604 6.010757 2.837081 2.711393 2.281378 19 H 2.529140 4.793647 2.167913 1.085954 1.783753 16 17 18 19 16 C 0.000000 17 H 1.085969 0.000000 18 H 1.090196 1.783737 0.000000 19 H 3.762207 4.803043 3.760266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129552 0.7129480 0.6641954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6326238248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= 0.000000 0.000000 -0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167570258387E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.00D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.043585035 0.000035568 0.048334630 2 8 -0.007935759 0.000011306 -0.003146233 3 8 0.001416716 0.000016627 0.013109109 4 6 -0.002026542 0.004040953 0.000541060 5 6 0.003228619 0.000915647 0.004678875 6 6 -0.004760053 0.002617748 -0.006794888 7 6 0.003240428 -0.000910813 0.004671709 8 6 -0.002018019 -0.004039861 0.000539189 9 1 0.000170923 -0.000117732 -0.000062914 10 1 0.000108126 0.000101937 0.000082841 11 1 0.000110231 -0.000101948 0.000080517 12 1 0.000171922 0.000118259 -0.000064509 13 6 -0.004759653 -0.002634195 -0.006785621 14 6 0.028557351 -0.020174870 -0.026158743 15 1 -0.002185725 0.001574013 0.001111217 16 6 0.028543306 0.020126811 -0.026196720 17 1 0.001950646 0.001618975 -0.002523643 18 1 -0.002182366 -0.001573111 0.001108607 19 1 0.001954884 -0.001625311 -0.002524484 ------------------------------------------------------------------- Cartesian Forces: Max 0.048334630 RMS 0.012281286 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 = 0.000004988 at pt 29 Maximum DWI gradient std dev = 0.003793053 at pt 47 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 1.71001 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.705062 -0.000082 -0.282915 2 8 0 3.063740 0.000184 0.189390 3 8 0 1.384362 -0.001334 -1.687650 4 6 0 -2.902453 -0.710012 -0.424701 5 6 0 -1.832079 -1.408739 0.095319 6 6 0 -0.722376 -0.709499 0.644315 7 6 0 -1.833054 1.408555 0.094045 8 6 0 -2.903000 0.708608 -0.425218 9 1 0 -3.756087 -1.237266 -0.848539 10 1 0 -1.819970 -2.497246 0.085729 11 1 0 -1.821748 2.497060 0.083556 12 1 0 -3.757119 1.234884 -0.849298 13 6 0 -0.722735 0.710584 0.643448 14 6 0 0.548278 1.342269 0.912846 15 1 0 1.040596 1.151070 1.867925 16 6 0 0.548897 -1.340241 0.914830 17 1 0 0.648153 -2.391634 0.659111 18 1 0 1.040808 -1.147441 1.869833 19 1 0 0.647107 2.393262 0.655392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.438428 0.000000 3 O 1.440878 2.518648 0.000000 4 C 4.664043 6.039614 4.524825 0.000000 5 C 3.826061 5.095386 3.937672 1.379978 0.000000 6 C 2.693601 3.878824 3.221475 2.428071 1.421891 7 C 3.826830 5.096194 3.938781 2.429205 2.817295 8 C 4.664411 6.040000 4.525398 1.418620 2.429196 9 H 5.628029 7.008467 5.353116 1.089186 2.149902 10 H 4.335617 5.486212 4.431951 2.150933 1.088616 11 H 4.336866 5.487584 4.433766 3.422215 3.905831 12 H 5.628619 7.009099 5.354054 2.166416 3.403943 13 C 2.693955 3.879204 3.221910 2.812509 2.454103 14 C 2.137733 2.941450 3.044156 4.231835 3.728606 15 H 2.528394 2.869692 3.753441 4.926194 4.236392 16 C 2.137133 2.940652 3.043612 3.755443 2.518996 17 H 2.779207 3.431689 3.429697 4.075451 2.726811 18 H 2.528238 2.869353 3.753301 4.583179 3.386836 19 H 2.779889 3.432796 3.430376 4.836971 4.573321 6 7 8 9 10 6 C 0.000000 7 C 2.454090 0.000000 8 C 2.812481 1.379980 0.000000 9 H 3.422069 3.403952 2.166421 0.000000 10 H 2.170891 3.905832 3.422210 2.491778 0.000000 11 H 3.435854 1.088614 2.150934 4.307628 4.994306 12 H 3.901432 2.149903 1.089188 2.472150 4.307623 13 C 1.420083 1.421906 2.428087 3.901457 3.435862 14 C 2.428255 2.519042 3.755431 5.318274 4.586349 15 H 2.840248 3.386859 4.583255 6.007619 4.966816 16 C 1.444697 3.728708 4.231916 4.653275 2.763621 17 H 2.169826 4.573525 4.837144 4.796135 2.536051 18 H 2.191462 4.236228 4.926033 5.514328 3.631673 19 H 3.391568 2.726896 4.075419 5.901750 5.507091 11 12 13 14 15 11 H 0.000000 12 H 2.491779 0.000000 13 C 2.170900 3.422086 0.000000 14 C 2.763745 4.653292 1.444671 0.000000 15 H 3.631622 5.514380 2.191508 1.091380 0.000000 16 C 4.586486 5.318383 2.428287 2.682511 2.712340 17 H 5.507359 5.901979 3.391657 3.743847 3.763774 18 H 4.966629 6.007433 2.840134 2.712391 2.298512 19 H 2.536339 4.796159 2.169796 1.086570 1.779919 16 17 18 19 16 C 0.000000 17 H 1.086587 0.000000 18 H 1.091411 1.779899 0.000000 19 H 3.743794 4.784897 3.763834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292263 0.7147440 0.6655277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9328962675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= 0.000024 0.000000 -0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225328817385E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-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=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-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 16 -0.045814314 0.000040240 0.051470276 2 8 -0.008946887 0.000012576 -0.002989511 3 8 0.001070477 0.000018863 0.014783099 4 6 -0.002070568 0.003915821 0.000789457 5 6 0.003103251 0.000718311 0.004842410 6 6 -0.003807440 0.001812031 -0.007453018 7 6 0.003115641 -0.000713818 0.004835527 8 6 -0.002061709 -0.003914403 0.000787446 9 1 0.000176710 -0.000128751 -0.000060907 10 1 0.000089115 0.000083020 0.000089732 11 1 0.000091316 -0.000083065 0.000087375 12 1 0.000177794 0.000129324 -0.000062560 13 6 -0.003807042 -0.001829281 -0.007444709 14 6 0.029315568 -0.021396976 -0.027884602 15 1 -0.002089437 0.001617676 0.000799884 16 6 0.029297382 0.021342408 -0.027921631 17 1 0.002120749 0.001724707 -0.002732494 18 1 -0.002085880 -0.001617062 0.000797597 19 1 0.002125275 -0.001731621 -0.002733369 ------------------------------------------------------------------- Cartesian Forces: Max 0.051470276 RMS 0.012940194 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 = 0.000004356 at pt 67 Maximum DWI gradient std dev = 0.003171744 at pt 47 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.95430 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.697390 -0.000075 -0.274240 2 8 0 3.060647 0.000189 0.188450 3 8 0 1.384644 -0.001328 -1.682527 4 6 0 -2.903361 -0.708334 -0.424294 5 6 0 -1.830745 -1.408472 0.097463 6 6 0 -0.723845 -0.708835 0.640904 7 6 0 -1.831715 1.408290 0.096186 8 6 0 -2.903905 0.706930 -0.424812 9 1 0 -3.755164 -1.237953 -0.848832 10 1 0 -1.819569 -2.496872 0.086226 11 1 0 -1.821335 2.496686 0.084040 12 1 0 -3.756190 1.235575 -0.849600 13 6 0 -0.724204 0.709912 0.640040 14 6 0 0.561203 1.332720 0.900270 15 1 0 1.030349 1.159467 1.871817 16 6 0 0.561814 -1.330717 0.902239 17 1 0 0.659583 -2.382443 0.644331 18 1 0 1.030580 -1.155835 1.873713 19 1 0 0.658561 2.384034 0.640607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439636 0.000000 3 O 1.442597 2.511881 0.000000 4 C 4.657365 6.037122 4.524378 0.000000 5 C 3.816999 5.091004 3.935372 1.383087 0.000000 6 C 2.683693 3.876830 3.216306 2.425888 1.417762 7 C 3.817759 5.091804 3.936471 2.428872 2.816763 8 C 4.657729 6.037504 4.524945 1.415265 2.428862 9 H 5.620751 7.004586 5.351814 1.089173 2.151264 10 H 4.328155 5.482906 4.429809 2.152697 1.088515 11 H 4.329388 5.484263 4.431606 3.420722 3.905193 12 H 5.621334 7.005212 5.352744 2.164945 3.405180 13 C 2.684046 3.877207 3.216741 2.809440 2.450791 14 C 2.108729 2.920539 3.021354 4.233624 3.725594 15 H 2.528842 2.880930 3.755840 4.922894 4.234207 16 C 2.108137 2.919755 3.020818 3.762245 2.525480 17 H 2.756174 3.413191 3.407300 4.079114 2.729363 18 H 2.528659 2.880568 3.755675 4.577880 3.377287 19 H 2.756825 3.414261 3.407947 4.835705 4.568890 6 7 8 9 10 6 C 0.000000 7 C 2.450777 0.000000 8 C 2.809413 1.383089 0.000000 9 H 3.418797 3.405190 2.164950 0.000000 10 H 2.169183 3.905194 3.420716 2.491132 0.000000 11 H 3.433649 1.088513 2.152699 4.307839 4.993559 12 H 3.898390 2.151266 1.089174 2.473529 4.307834 13 C 1.418747 1.417777 2.425905 3.898414 3.433656 14 C 2.426225 2.525533 3.762237 5.319656 4.582196 15 H 2.843044 3.377305 4.577953 6.004223 4.967814 16 C 1.451879 3.725703 4.233707 4.659522 2.774306 17 H 2.171371 4.569102 4.835881 4.798894 2.543770 18 H 2.190350 4.234037 4.922731 5.506572 3.621717 19 H 3.387755 2.729459 4.079088 5.900694 5.501973 11 12 13 14 15 11 H 0.000000 12 H 2.491134 0.000000 13 C 2.169192 3.418814 0.000000 14 C 2.774443 4.659545 1.451855 0.000000 15 H 3.621658 5.506620 2.190395 1.092712 0.000000 16 C 4.582342 5.319770 2.426264 2.663438 2.713047 17 H 5.502252 5.900927 3.387853 3.725268 3.766871 18 H 4.967621 6.004035 2.842925 2.713082 2.315303 19 H 2.544080 4.798927 2.171342 1.087274 1.775857 16 17 18 19 16 C 0.000000 17 H 1.087292 0.000000 18 H 1.092743 1.775834 0.000000 19 H 3.725210 4.766479 3.766911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458802 0.7166159 0.6668661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2468413719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= 0.000052 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285034346139E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.046738924 0.000044487 0.053245298 2 8 -0.009748187 0.000013842 -0.002671416 3 8 0.000608263 0.000020833 0.016179963 4 6 -0.002030282 0.003629523 0.001071282 5 6 0.002878150 0.000474935 0.004841770 6 6 -0.002666174 0.001082217 -0.007980858 7 6 0.002891065 -0.000470988 0.004835136 8 6 -0.002021181 -0.003627677 0.001069033 9 1 0.000174639 -0.000134152 -0.000050151 10 1 0.000065887 0.000059733 0.000100515 11 1 0.000068161 -0.000059828 0.000098168 12 1 0.000175794 0.000134783 -0.000051838 13 6 -0.002665415 -0.001100085 -0.007973760 14 6 0.029168910 -0.021906448 -0.028890331 15 1 -0.001894561 0.001608505 0.000443493 16 6 0.029146722 0.021846022 -0.028924735 17 1 0.002236728 0.001779771 -0.002891210 18 1 -0.001891020 -0.001608312 0.000441715 19 1 0.002241424 -0.001787162 -0.002892077 ------------------------------------------------------------------- Cartesian Forces: Max 0.053245298 RMS 0.013247508 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 = 0.000003763 at pt 67 Maximum DWI gradient std dev = 0.002671209 at pt 47 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 2.19860 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.689723 -0.000067 -0.265447 2 8 0 3.057352 0.000193 0.187647 3 8 0 1.384756 -0.001321 -1.677037 4 6 0 -2.904229 -0.706820 -0.423762 5 6 0 -1.829535 -1.408319 0.099560 6 6 0 -0.724782 -0.708474 0.637314 7 6 0 -1.830499 1.408138 0.098280 8 6 0 -2.904769 0.705418 -0.424281 9 1 0 -3.754276 -1.238650 -0.849044 10 1 0 -1.819293 -2.496626 0.086787 11 1 0 -1.821047 2.496439 0.084589 12 1 0 -3.755296 1.236275 -0.849821 13 6 0 -0.725140 0.709543 0.636454 14 6 0 0.573797 1.323168 0.887503 15 1 0 1.021338 1.167674 1.873727 16 6 0 0.574397 -1.321193 0.889457 17 1 0 0.671379 -2.373163 0.628973 18 1 0 1.021586 -1.164042 1.875614 19 1 0 0.670382 2.374714 0.625244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440730 0.000000 3 O 1.444159 2.504921 0.000000 4 C 4.650695 6.034413 4.523695 0.000000 5 C 3.808095 5.086584 3.932888 1.385977 0.000000 6 C 2.673322 3.874138 3.210364 2.424021 1.414017 7 C 3.808846 5.087375 3.933978 2.428677 2.816457 8 C 4.651053 6.034789 4.524256 1.412238 2.428666 9 H 5.613537 7.000553 5.350346 1.089168 2.152502 10 H 4.320888 5.479594 4.427590 2.154333 1.088430 11 H 4.322104 5.480935 4.429368 3.419440 3.904796 12 H 5.614114 7.001172 5.351267 2.163668 3.406429 13 C 2.673675 3.874513 3.210798 2.806879 2.448118 14 C 2.079793 2.899674 2.998131 4.235201 3.722617 15 H 2.527137 2.889849 3.755868 4.919579 4.232126 16 C 2.079213 2.898908 2.997605 3.768665 2.531881 17 H 2.732873 3.394180 3.384114 4.082881 2.732357 18 H 2.526932 2.889467 3.755681 4.572549 3.367927 19 H 2.733491 3.395213 3.384726 4.834678 4.564786 6 7 8 9 10 6 C 0.000000 7 C 2.448104 0.000000 8 C 2.806852 1.385980 0.000000 9 H 3.415872 3.406439 2.163674 0.000000 10 H 2.167608 3.904797 3.419434 2.490470 0.000000 11 H 3.432022 1.088428 2.154335 4.308124 4.993066 12 H 3.895849 2.152504 1.089170 2.474925 4.308119 13 C 1.418017 1.414031 2.424037 3.895873 3.432029 14 C 2.424143 2.531942 3.768662 5.320782 4.578084 15 H 2.845625 3.367939 4.572618 6.000864 4.968846 16 C 1.458378 3.722732 4.235287 4.665470 2.784901 17 H 2.172677 4.565004 4.834856 4.801882 2.551990 18 H 2.188773 4.231952 4.919416 5.498926 3.611963 19 H 3.384180 2.732465 4.082861 5.899790 5.497124 11 12 13 14 15 11 H 0.000000 12 H 2.490472 0.000000 13 C 2.167618 3.415890 0.000000 14 C 2.785052 4.665500 1.458355 0.000000 15 H 3.611896 5.498969 2.188816 1.094126 0.000000 16 C 4.578240 5.320900 2.424190 2.644362 2.713485 17 H 5.497415 5.900027 3.384287 3.706646 3.769537 18 H 4.968647 6.000677 2.845503 2.713502 2.331716 19 H 2.552321 4.801925 2.172649 1.088052 1.771674 16 17 18 19 16 C 0.000000 17 H 1.088071 0.000000 18 H 1.094157 1.771647 0.000000 19 H 3.706582 4.747879 3.769557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629081 0.7185664 0.6682088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5743078356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= 0.000082 0.000000 -0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345231752210E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.046511635 0.000048240 0.053779061 2 8 -0.010322113 0.000015106 -0.002207505 3 8 0.000053341 0.000022512 0.017270507 4 6 -0.001924260 0.003245024 0.001375354 5 6 0.002605865 0.000215259 0.004715833 6 6 -0.001475863 0.000493378 -0.008406192 7 6 0.002619313 -0.000212011 0.004709402 8 6 -0.001914971 -0.003242658 0.001372814 9 1 0.000166047 -0.000134103 -0.000030843 10 1 0.000041615 0.000034929 0.000115628 11 1 0.000043945 -0.000035070 0.000113331 12 1 0.000167267 0.000134798 -0.000032529 13 6 -0.001474395 -0.000511813 -0.008400445 14 6 0.028311447 -0.021745267 -0.029253295 15 1 -0.001636257 0.001566425 0.000084965 16 6 0.028285524 0.021679770 -0.029283608 17 1 0.002296658 0.001786010 -0.003002733 18 1 -0.001632947 -0.001566755 0.000083829 19 1 0.002301419 -0.001793775 -0.003003576 ------------------------------------------------------------------- Cartesian Forces: Max 0.053779061 RMS 0.013248520 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 = 0.000003281 at pt 67 Maximum DWI gradient std dev = 0.002284912 at pt 47 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 2.44289 # 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 16 0 1.682084 -0.000059 -0.256549 2 8 0 3.053864 0.000199 0.187009 3 8 0 1.384672 -0.001313 -1.671169 4 6 0 -2.905049 -0.705472 -0.423085 5 6 0 -1.828436 -1.408278 0.101605 6 6 0 -0.725204 -0.708341 0.633512 7 6 0 -1.829393 1.408098 0.100322 8 6 0 -2.905585 0.704070 -0.423605 9 1 0 -3.753437 -1.239341 -0.849136 10 1 0 -1.819138 -2.496506 0.087446 11 1 0 -1.820880 2.496318 0.085236 12 1 0 -3.754450 1.236971 -0.849921 13 6 0 -0.725562 0.709402 0.632653 14 6 0 0.586041 1.313702 0.874546 15 1 0 1.013638 1.175730 1.873769 16 6 0 0.586629 -1.311756 0.876488 17 1 0 0.683492 -2.363851 0.612952 18 1 0 1.013902 -1.172101 1.875650 19 1 0 0.682520 2.365361 0.609219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441709 0.000000 3 O 1.445547 2.497805 0.000000 4 C 4.644043 6.031487 4.522749 0.000000 5 C 3.799356 5.082121 3.930183 1.388644 0.000000 6 C 2.662500 3.870756 3.203594 2.422422 1.410658 7 C 3.800097 5.082903 3.931264 2.428614 2.816376 8 C 4.644396 6.031858 4.523304 1.409542 2.428602 9 H 5.606413 6.996385 5.348702 1.089173 2.153619 10 H 4.313831 5.476276 4.425281 2.155840 1.088360 11 H 4.315029 5.477600 4.427040 3.418372 3.904637 12 H 5.606981 6.996997 5.349614 2.162580 3.407678 13 C 2.662851 3.871127 3.204028 2.804749 2.445999 14 C 2.051013 2.878915 2.974515 4.236581 3.719719 15 H 2.523400 2.896472 3.753622 4.916357 4.230253 16 C 2.050450 2.878169 2.974002 3.774690 2.538168 17 H 2.709378 3.374733 3.360126 4.086713 2.735759 18 H 2.523177 2.896073 3.753417 4.567286 3.358854 19 H 2.709962 3.375726 3.360704 4.833871 4.561021 6 7 8 9 10 6 C 0.000000 7 C 2.445985 0.000000 8 C 2.804721 1.388648 0.000000 9 H 3.413268 3.407689 2.162586 0.000000 10 H 2.166198 3.904638 3.418366 2.489811 0.000000 11 H 3.430882 1.088358 2.155842 4.308477 4.992824 12 H 3.893731 2.153622 1.089174 2.476312 4.308472 13 C 1.417743 1.410673 2.422439 3.893755 3.430889 14 C 2.422007 2.538239 3.774692 5.321670 4.574068 15 H 2.848075 3.358860 4.567351 5.997648 4.969998 16 C 1.464259 3.719840 4.236668 4.671102 2.795342 17 H 2.173835 4.561248 4.834052 4.805055 2.560647 18 H 2.186886 4.230076 4.916194 5.491493 3.602477 19 H 3.380816 2.735879 4.086699 5.899016 5.492566 11 12 13 14 15 11 H 0.000000 12 H 2.489813 0.000000 13 C 2.166208 3.413286 0.000000 14 C 2.795507 4.671139 1.464238 0.000000 15 H 3.602401 5.491530 2.186926 1.095592 0.000000 16 C 4.574233 5.321792 2.422061 2.625459 2.713760 17 H 5.492869 5.899258 3.380932 3.688133 3.771908 18 H 4.969795 5.997461 2.847951 2.713759 2.347831 19 H 2.561000 4.805107 2.173808 1.088895 1.767469 16 17 18 19 16 C 0.000000 17 H 1.088915 0.000000 18 H 1.095623 1.767441 0.000000 19 H 3.688064 4.729213 3.771908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802899 0.7205973 0.6695533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9148033757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= 0.000113 0.000000 -0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404676093760E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.045255357 0.000051462 0.053171952 2 8 -0.010658044 0.000016359 -0.001612273 3 8 -0.000573023 0.000023872 0.018031449 4 6 -0.001768980 0.002811461 0.001691918 5 6 0.002323376 -0.000037725 0.004495998 6 6 -0.000330174 0.000059063 -0.008746470 7 6 0.002337416 0.000040136 0.004489704 8 6 -0.001759555 -0.002808484 0.001689079 9 1 0.000152119 -0.000129093 -0.000003307 10 1 0.000018597 0.000010708 0.000134957 11 1 0.000020973 -0.000010878 0.000132742 12 1 0.000153414 0.000129852 -0.000004952 13 6 -0.000327694 -0.000078112 -0.008742140 14 6 0.026889570 -0.020958214 -0.029035021 15 1 -0.001345701 0.001508770 -0.000246221 16 6 0.026860258 0.020888550 -0.029059995 17 1 0.002300436 0.001746030 -0.003069973 18 1 -0.001342807 -0.001509695 -0.000246641 19 1 0.002305174 -0.001754062 -0.003070805 ------------------------------------------------------------------- Cartesian Forces: Max 0.053171952 RMS 0.012978182 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= -0.0000952648 Current lowest Hessian eigenvalue = 0.0004006044 Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002922 at pt 67 Maximum DWI gradient std dev = 0.001994887 at pt 47 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 2.68719 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674497 -0.000050 -0.247560 2 8 0 3.050191 0.000204 0.186576 3 8 0 1.384361 -0.001305 -1.664911 4 6 0 -2.905816 -0.704283 -0.422241 5 6 0 -1.827429 -1.408346 0.103597 6 6 0 -0.725134 -0.708374 0.629451 7 6 0 -1.828381 1.408168 0.102311 8 6 0 -2.906347 0.702884 -0.422762 9 1 0 -3.752658 -1.240016 -0.849059 10 1 0 -1.819096 -2.496507 0.088242 11 1 0 -1.820825 2.496319 0.086020 12 1 0 -3.753664 1.237650 -0.849853 13 6 0 -0.725490 0.709425 0.628594 14 6 0 0.597920 1.304423 0.861400 15 1 0 1.007272 1.183733 1.872072 16 6 0 0.598494 -1.302510 0.863332 17 1 0 0.695863 -2.354575 0.596170 18 1 0 1.007549 -1.180109 1.873952 19 1 0 0.694916 2.356040 0.592432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442570 0.000000 3 O 1.446742 2.490581 0.000000 4 C 4.637426 6.028347 4.521507 0.000000 5 C 3.790791 5.077606 3.927211 1.391088 0.000000 6 C 2.651244 3.866690 3.195936 2.421042 1.407672 7 C 3.791522 5.078378 3.928281 2.428677 2.816515 8 C 4.637773 6.028714 4.522056 1.407167 2.428664 9 H 5.599404 6.992098 5.346867 1.089186 2.154621 10 H 4.307000 5.472951 4.422863 2.157225 1.088301 11 H 4.308179 5.474257 4.424601 3.417512 3.904710 12 H 5.599963 6.992703 5.347769 2.161667 3.408921 13 C 2.651591 3.867058 3.196368 2.802971 2.444351 14 C 2.022488 2.858322 2.950535 4.237782 3.716948 15 H 2.517810 2.900888 3.749234 4.913321 4.228701 16 C 2.021946 2.857600 2.950039 3.780312 2.544308 17 H 2.685776 3.354938 3.335325 4.090563 2.739522 18 H 2.517573 2.900476 3.749015 4.562163 3.350127 19 H 2.686322 3.355890 3.335866 4.833261 4.557609 6 7 8 9 10 6 C 0.000000 7 C 2.444336 0.000000 8 C 2.802943 1.391093 0.000000 9 H 3.410944 3.408933 2.161673 0.000000 10 H 2.164967 3.904712 3.417505 2.489170 0.000000 11 H 3.430147 1.088299 2.157227 4.308892 4.992827 12 H 3.891959 2.154625 1.089187 2.477666 4.308887 13 C 1.417799 1.407687 2.421060 3.891982 3.430154 14 C 2.419839 2.544388 3.780318 5.322346 4.570208 15 H 2.850509 3.350127 4.562224 5.994668 4.971375 16 C 1.469588 3.717075 4.237871 4.676399 2.805554 17 H 2.174929 4.557843 4.833445 4.808354 2.569660 18 H 2.184836 4.228521 4.913160 5.484337 3.593269 19 H 3.377654 2.739655 4.090555 5.898342 5.488322 11 12 13 14 15 11 H 0.000000 12 H 2.489172 0.000000 13 C 2.164979 3.410963 0.000000 14 C 2.805736 4.676444 1.469569 0.000000 15 H 3.593187 5.484368 2.184872 1.097084 0.000000 16 C 4.570384 5.322470 2.419900 2.606933 2.714048 17 H 5.488637 5.898589 3.377779 3.669905 3.774191 18 H 4.971169 5.994483 2.850383 2.714030 2.363843 19 H 2.570036 4.808415 2.174903 1.089794 1.763334 16 17 18 19 16 C 0.000000 17 H 1.089815 0.000000 18 H 1.097115 1.763305 0.000000 19 H 3.669832 4.710616 3.774174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1979952 0.7227110 0.6708958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2675986701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= 0.000143 -0.000001 -0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462275928311E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.29D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.043066610 0.000053916 0.051508058 2 8 -0.010749097 0.000017621 -0.000899932 3 8 -0.001250517 0.000024914 0.018442453 4 6 -0.001579093 0.002365167 0.002012297 5 6 0.002054457 -0.000267546 0.004205813 6 6 0.000712013 -0.000234639 -0.009009552 7 6 0.002069188 0.000269083 0.004199617 8 6 -0.001569489 -0.002361545 0.002009206 9 1 0.000133816 -0.000119751 0.000032145 10 1 -0.000001724 -0.000011535 0.000157935 11 1 0.000000694 0.000011321 0.000155824 12 1 0.000135166 0.000120595 0.000030561 13 6 0.000715717 0.000214905 -0.009006713 14 6 0.025010203 -0.019589794 -0.028282583 15 1 -0.001048954 0.001449510 -0.000531321 16 6 0.024978002 0.019517027 -0.028301211 17 1 0.002249108 0.001662880 -0.003095407 18 1 -0.001046618 -0.001451049 -0.000530970 19 1 0.002253740 -0.001671079 -0.003096220 ------------------------------------------------------------------- Cartesian Forces: Max 0.051508058 RMS 0.012463527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786738 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 2.93149 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.666991 -0.000040 -0.238498 2 8 0 3.046340 0.000211 0.186396 3 8 0 1.383783 -0.001295 -1.658248 4 6 0 -2.906525 -0.703247 -0.421199 5 6 0 -1.826496 -1.408522 0.105538 6 6 0 -0.724587 -0.708523 0.625074 7 6 0 -1.827440 1.408344 0.104249 8 6 0 -2.907051 0.701849 -0.421722 9 1 0 -3.751955 -1.240661 -0.848752 10 1 0 -1.819157 -2.496627 0.089219 11 1 0 -1.820872 2.496437 0.086986 12 1 0 -3.752953 1.238300 -0.849556 13 6 0 -0.724941 0.709565 0.624218 14 6 0 0.609413 1.295450 0.848062 15 1 0 1.002219 1.191839 1.868767 16 6 0 0.609972 -1.293573 0.849987 17 1 0 0.708422 -2.345412 0.578496 18 1 0 1.002507 -1.188226 1.870651 19 1 0 0.707502 2.346831 0.574754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443308 0.000000 3 O 1.447721 2.483306 0.000000 4 C 4.630867 6.025000 4.519930 0.000000 5 C 3.782411 5.073026 3.923916 1.393315 0.000000 6 C 2.639574 3.861947 3.187312 2.419827 1.405033 7 C 3.783129 5.073787 3.924976 2.428855 2.816866 8 C 4.631207 6.025361 4.520472 1.405097 2.428841 9 H 5.592542 6.987712 5.344822 1.089206 2.155514 10 H 4.300416 5.469617 4.420311 2.158496 1.088252 11 H 4.301573 5.470903 4.422027 3.416852 3.905007 12 H 5.593092 6.988308 5.345713 2.160911 3.410148 13 C 2.639916 3.862309 3.187741 2.801471 2.443101 14 C 1.994336 2.837967 2.926224 4.238825 3.714359 15 H 2.510591 2.903237 3.742860 4.910557 4.227586 16 C 1.993819 2.837273 2.925749 3.785517 2.550253 17 H 2.662162 3.334899 3.309686 4.094379 2.743586 18 H 2.510346 2.902817 3.742633 4.557226 3.341768 19 H 2.662668 3.335807 3.310189 4.832814 4.554556 6 7 8 9 10 6 C 0.000000 7 C 2.443086 0.000000 8 C 2.801443 1.393320 0.000000 9 H 3.408855 3.410161 2.160918 0.000000 10 H 2.163918 3.905009 3.416845 2.488564 0.000000 11 H 3.429745 1.088250 2.158498 4.309361 4.993065 12 H 3.890457 2.155519 1.089207 2.478962 4.309356 13 C 1.418089 1.405049 2.419846 3.890481 3.429753 14 C 2.417683 2.550344 3.785530 5.322835 4.566580 15 H 2.853070 3.341761 4.557282 5.992007 4.973102 16 C 1.474421 3.714492 4.238915 4.681337 2.815453 17 H 2.176027 4.554799 4.833000 4.811703 2.578937 18 H 2.182758 4.227404 4.910398 5.477483 3.584299 19 H 3.374700 2.743731 4.094377 5.897731 5.484418 11 12 13 14 15 11 H 0.000000 12 H 2.488565 0.000000 13 C 2.163930 3.408875 0.000000 14 C 2.815652 4.681390 1.474405 0.000000 15 H 3.584210 5.477509 2.182790 1.098577 0.000000 16 C 4.566766 5.322963 2.417752 2.589024 2.714599 17 H 5.484745 5.897983 3.374835 3.652170 3.776674 18 H 4.972894 5.991824 2.852943 2.714564 2.380066 19 H 2.579336 4.811773 2.176001 1.090743 1.759356 16 17 18 19 16 C 0.000000 17 H 1.090764 0.000000 18 H 1.098607 1.759326 0.000000 19 H 3.652096 4.692245 3.776639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159815 0.7249111 0.6722313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6317285187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= 0.000170 -0.000001 -0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517056297390E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.040024747 0.000055509 0.048863317 2 8 -0.010590225 0.000018862 -0.000085204 3 8 -0.001958539 0.000025593 0.018484286 4 6 -0.001368051 0.001932260 0.002328472 5 6 0.001812972 -0.000463469 0.003862237 6 6 0.001615298 -0.000413278 -0.009195358 7 6 0.001828503 0.000464035 0.003856062 8 6 -0.001358275 -0.001927922 0.002325175 9 1 0.000111649 -0.000106881 0.000075096 10 1 -0.000018604 -0.000030682 0.000183598 11 1 -0.000016138 0.000030453 0.000181611 12 1 0.000113072 0.000107806 0.000073612 13 6 0.001620378 0.000392750 -0.009194044 14 6 0.022753251 -0.017686179 -0.027033615 15 1 -0.000767057 0.001399147 -0.000759453 16 6 0.022718760 0.017611545 -0.027045182 17 1 0.002144338 0.001539972 -0.003080722 18 1 -0.000765377 -0.001401302 -0.000758343 19 1 0.002148792 -0.001548219 -0.003081543 ------------------------------------------------------------------- Cartesian Forces: Max 0.048863317 RMS 0.011727299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652581 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.17578 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.659607 -0.000029 -0.229380 2 8 0 3.042321 0.000219 0.186536 3 8 0 1.382888 -0.001285 -1.651161 4 6 0 -2.907174 -0.702353 -0.419922 5 6 0 -1.825612 -1.408801 0.107430 6 6 0 -0.723573 -0.708754 0.620307 7 6 0 -1.826548 1.408623 0.106139 8 6 0 -2.907695 0.700957 -0.420447 9 1 0 -3.751348 -1.241266 -0.848138 10 1 0 -1.819315 -2.496862 0.090429 11 1 0 -1.821015 2.496671 0.088184 12 1 0 -3.752338 1.238910 -0.848950 13 6 0 -0.723924 0.709786 0.619451 14 6 0 0.620492 1.286934 0.834525 15 1 0 0.998421 1.200278 1.863974 16 6 0 0.621032 -1.285095 0.836446 17 1 0 0.721087 -2.336458 0.559758 18 1 0 0.998717 -1.196679 1.865865 19 1 0 0.720193 2.337826 0.556011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443913 0.000000 3 O 1.448460 2.476056 0.000000 4 C 4.624397 6.021452 4.517972 0.000000 5 C 3.774233 5.068370 3.920232 1.395329 0.000000 6 C 2.627510 3.856521 3.177618 2.418724 1.402711 7 C 3.774937 5.069118 3.921278 2.429138 2.817425 8 C 4.624731 6.021807 4.518507 1.403310 2.429123 9 H 5.585872 6.983250 5.342544 1.089232 2.156302 10 H 4.294107 5.466275 4.417595 2.159666 1.088212 11 H 4.295240 5.467539 4.419287 3.416382 3.905522 12 H 5.586411 6.983837 5.343423 2.160294 3.411350 13 C 2.627846 3.856877 3.178044 2.800180 2.442190 14 C 1.966705 2.817940 2.901619 4.239731 3.712018 15 H 2.502006 2.903699 3.734668 4.908142 4.227044 16 C 1.966220 2.817278 2.901169 3.790288 2.555941 17 H 2.638647 3.314737 3.283166 4.098090 2.747876 18 H 2.501760 2.903279 3.734439 4.552490 3.333756 19 H 2.639110 3.315599 3.283628 4.832486 4.551874 6 7 8 9 10 6 C 0.000000 7 C 2.442173 0.000000 8 C 2.800151 1.395336 0.000000 9 H 3.406952 3.411365 2.160301 0.000000 10 H 2.163042 3.905524 3.416375 2.488008 0.000000 11 H 3.429619 1.088210 2.159668 4.309879 4.993534 12 H 3.889155 2.156308 1.089234 2.480176 4.309873 13 C 1.418540 1.402727 2.418744 3.889180 3.429626 14 C 2.415610 2.556043 3.790307 5.323170 4.563272 15 H 2.855937 3.333743 4.552542 5.989741 4.975334 16 C 1.478799 3.712157 4.239823 4.685878 2.824927 17 H 2.177183 4.552125 4.832675 4.815007 2.588367 18 H 2.180773 4.226862 4.907984 5.470916 3.575466 19 H 3.371979 2.748034 4.098095 5.897136 5.480883 11 12 13 14 15 11 H 0.000000 12 H 2.488009 0.000000 13 C 2.163056 3.406973 0.000000 14 C 2.825145 4.685940 1.478787 0.000000 15 H 3.575372 5.470938 2.180801 1.100048 0.000000 16 C 4.563468 5.323300 2.415687 2.572030 2.715753 17 H 5.481222 5.897393 3.372123 3.635187 3.779734 18 H 4.975126 5.989561 2.855810 2.715705 2.396958 19 H 2.588789 4.815087 2.177157 1.091734 1.755618 16 17 18 19 16 C 0.000000 17 H 1.091755 0.000000 18 H 1.100077 1.755588 0.000000 19 H 3.635111 4.674285 3.779685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341885 0.7272022 0.6735528 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0058837704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= 0.000194 -0.000001 -0.000465 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568144686316E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.036204054 0.000055894 0.045316442 2 8 -0.010177339 0.000020086 0.000815648 3 8 -0.002674533 0.000025904 0.018138130 4 6 -0.001149131 0.001530806 0.002632365 5 6 0.001605300 -0.000618639 0.003477004 6 6 0.002358900 -0.000504791 -0.009297030 7 6 0.001621755 0.000618243 0.003470801 8 6 -0.001139112 -0.001525755 0.002628957 9 1 0.000085910 -0.000091268 0.000125193 10 1 -0.000031814 -0.000046170 0.000210597 11 1 -0.000029295 0.000045908 0.000208743 12 1 0.000087384 0.000092303 0.000123826 13 6 0.002365409 0.000483389 -0.009297296 14 6 0.020184061 -0.015300859 -0.025323091 15 1 -0.000516586 0.001364802 -0.000925406 16 6 0.020148111 0.015225839 -0.025327249 17 1 0.001988216 0.001381270 -0.003026623 18 1 -0.000515602 -0.001367515 -0.000923562 19 1 0.001992423 -0.001389446 -0.003027449 ------------------------------------------------------------------- Cartesian Forces: Max 0.045316442 RMS 0.010792053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002321 at pt 29 Maximum DWI gradient std dev = 0.001592833 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.42006 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.652402 -0.000017 -0.220230 2 8 0 3.038148 0.000227 0.187087 3 8 0 1.381606 -0.001274 -1.643630 4 6 0 -2.907762 -0.701588 -0.418356 5 6 0 -1.824753 -1.409182 0.109275 6 6 0 -0.722086 -0.709042 0.615054 7 6 0 -1.825679 1.409004 0.107980 8 6 0 -2.908278 0.700196 -0.418883 9 1 0 -3.750868 -1.241816 -0.847104 10 1 0 -1.819565 -2.497211 0.091936 11 1 0 -1.821247 2.497018 0.089679 12 1 0 -3.751848 1.239468 -0.847925 13 6 0 -0.722433 0.710061 0.614198 14 6 0 0.631105 1.279068 0.820783 15 1 0 0.995787 1.209365 1.857789 16 6 0 0.631624 -1.277271 0.822704 17 1 0 0.733744 -2.327830 0.539728 18 1 0 0.996087 -1.205785 1.859694 19 1 0 0.732878 2.329144 0.535974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444368 0.000000 3 O 1.448930 2.468939 0.000000 4 C 4.618068 6.017720 4.515574 0.000000 5 C 3.766288 5.063625 3.916071 1.397138 0.000000 6 C 2.615074 3.850400 3.166719 2.417679 1.400672 7 C 3.766977 5.064358 3.917103 2.429513 2.818187 8 C 4.618394 6.018067 4.516101 1.401784 2.429497 9 H 5.579460 6.978751 5.340008 1.089265 2.156987 10 H 4.288121 5.462932 4.414678 2.160748 1.088179 11 H 4.289227 5.464172 4.416343 3.416093 3.906251 12 H 5.579986 6.979327 5.340874 2.159794 3.412518 13 C 2.615402 3.850748 3.167139 2.799032 2.441567 14 C 1.939798 2.798368 2.876779 4.240524 3.710009 15 H 2.492371 2.902499 3.724841 4.906146 4.227237 16 C 1.939350 2.797743 2.876359 3.794588 2.561283 17 H 2.615374 3.294614 3.255708 4.101604 2.752291 18 H 2.492130 2.902085 3.724614 4.547940 3.326029 19 H 2.615791 3.295428 3.256128 4.832219 4.549574 6 7 8 9 10 6 C 0.000000 7 C 2.441548 0.000000 8 C 2.799002 1.397145 0.000000 9 H 3.405183 3.412534 2.159801 0.000000 10 H 2.162327 3.906252 3.416086 2.487518 0.000000 11 H 3.429722 1.088177 2.160750 4.310438 4.994229 12 H 3.887988 2.156994 1.089266 2.481284 4.310432 13 C 1.419103 1.400688 2.417699 3.888013 3.429730 14 C 2.413718 2.561397 3.794614 5.323381 4.560404 15 H 2.859329 3.326011 4.547989 5.987943 4.978267 16 C 1.482746 3.710154 4.240616 4.689963 2.833832 17 H 2.178438 4.549833 4.832411 4.818141 2.597806 18 H 2.178991 4.227054 4.905990 5.464580 3.566601 19 H 3.369532 2.752462 4.101614 5.896493 5.477758 11 12 13 14 15 11 H 0.000000 12 H 2.487519 0.000000 13 C 2.162343 3.405206 0.000000 14 C 2.834068 4.690035 1.482738 0.000000 15 H 3.566503 5.464597 2.179014 1.101469 0.000000 16 C 4.560610 5.323514 2.413801 2.556340 2.717972 17 H 5.478109 5.896756 3.369686 3.619287 3.783873 18 H 4.978059 5.987766 2.859202 2.717912 2.415150 19 H 2.598252 4.818229 2.178412 1.092764 1.752205 16 17 18 19 16 C 0.000000 17 H 1.092784 0.000000 18 H 1.101496 1.752176 0.000000 19 H 3.619212 4.656975 3.783812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525251 0.7295900 0.6748491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3881189370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= 0.000214 -0.000001 -0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614779068928E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.031689375 0.000054787 0.040963353 2 8 -0.009507993 0.000021257 0.001783032 3 8 -0.003371534 0.000025801 0.017386832 4 6 -0.000936245 0.001172784 0.002915430 5 6 0.001432045 -0.000729030 0.003058066 6 6 0.002930279 -0.000534827 -0.009301586 7 6 0.001449518 0.000727650 0.003051759 8 6 -0.000925940 -0.001167000 0.002911995 9 1 0.000056583 -0.000073741 0.000181915 10 1 -0.000041457 -0.000057569 0.000237130 11 1 -0.000038870 0.000057287 0.000235411 12 1 0.000058115 0.000074892 0.000180688 13 6 0.002938181 0.000512503 -0.009303437 14 6 0.017366268 -0.012504951 -0.023192029 15 1 -0.000310203 0.001350081 -0.001028056 16 6 0.017329920 0.012431304 -0.023188889 17 1 0.001783359 0.001191816 -0.002932611 18 1 -0.000309900 -0.001353264 -0.001025557 19 1 0.001787250 -0.001199777 -0.002933447 ------------------------------------------------------------------- Cartesian Forces: Max 0.040963353 RMS 0.009685091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001616392 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.66432 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645463 -0.000005 -0.211081 2 8 0 3.033845 0.000238 0.188176 3 8 0 1.379846 -0.001262 -1.635635 4 6 0 -2.908293 -0.700942 -0.416429 5 6 0 -1.823889 -1.409666 0.111070 6 6 0 -0.720110 -0.709371 0.609194 7 6 0 -1.824804 1.409486 0.109771 8 6 0 -2.908803 0.699553 -0.416958 9 1 0 -3.750565 -1.242296 -0.845492 10 1 0 -1.819905 -2.497672 0.093818 11 1 0 -1.821568 2.497477 0.091548 12 1 0 -3.751533 1.239957 -0.846322 13 6 0 -0.720452 0.710376 0.608336 14 6 0 0.641168 1.272115 0.806833 15 1 0 0.994178 1.219531 1.850289 16 6 0 0.641665 -1.270364 0.808758 17 1 0 0.746226 -2.319692 0.518114 18 1 0 0.994477 -1.215976 1.852214 19 1 0 0.745388 2.320947 0.514354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444648 0.000000 3 O 1.449106 2.462113 0.000000 4 C 4.611961 6.013834 4.512666 0.000000 5 C 3.758635 5.058790 3.911330 1.398741 0.000000 6 C 2.602305 3.843563 3.154440 2.416634 1.398881 7 C 3.759304 5.059506 3.912344 2.429968 2.819153 8 C 4.612278 6.014174 4.513183 1.400495 2.429950 9 H 5.573409 6.974280 5.337191 1.089303 2.157569 10 H 4.282533 5.459610 4.411517 2.161754 1.088150 11 H 4.283609 5.460821 4.413152 3.415976 3.907192 12 H 5.573922 6.974843 5.338042 2.159387 3.413636 13 C 2.602622 3.843901 3.154851 2.797966 2.441193 14 C 1.913909 2.779444 2.851804 4.241226 3.708442 15 H 2.482073 2.899920 3.713589 4.904641 4.228364 16 C 1.913504 2.778862 2.851418 3.798358 2.566151 17 H 2.592547 3.274772 3.227263 4.104782 2.756688 18 H 2.481846 2.899520 3.713372 4.543525 3.318477 19 H 2.592915 3.275533 3.227638 4.831931 4.547669 6 7 8 9 10 6 C 0.000000 7 C 2.441174 0.000000 8 C 2.797933 1.398750 0.000000 9 H 3.403495 3.413654 2.159395 0.000000 10 H 2.161754 3.907194 3.415968 2.487111 0.000000 11 H 3.430020 1.088148 2.161755 4.311030 4.995150 12 H 3.886892 2.157577 1.089305 2.482254 4.311023 13 C 1.419747 1.398898 2.416655 3.886918 3.430029 14 C 2.412142 2.566278 3.798392 5.323510 4.558132 15 H 2.863523 3.318455 4.543571 5.986686 4.982153 16 C 1.486260 3.708591 4.241317 4.693508 2.841963 17 H 2.179810 4.547935 4.832125 4.820927 2.607055 18 H 2.177512 4.228180 4.904486 5.458364 3.557450 19 H 3.367418 2.756870 4.104798 5.895717 5.475095 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 C 2.161772 3.403519 0.000000 14 C 2.842219 4.693589 1.486257 0.000000 15 H 3.557350 5.458378 2.177531 1.102806 0.000000 16 C 4.558347 5.323644 2.412231 2.542480 2.721879 17 H 5.475458 5.895984 3.367580 3.604923 3.789758 18 H 4.981946 5.986511 2.863397 2.721809 2.435507 19 H 2.607525 4.821024 2.179784 1.093825 1.749210 16 17 18 19 16 C 0.000000 17 H 1.093845 0.000000 18 H 1.102831 1.749183 0.000000 19 H 3.604850 4.640640 3.789688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708461 0.7320790 0.6761027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7752744444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= 0.000226 -0.000001 -0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656344237019E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.026598346 0.000051852 0.035937727 2 8 -0.008584304 0.000022325 0.002790944 3 8 -0.004014453 0.000025238 0.016219424 4 6 -0.000744869 0.000865489 0.003168045 5 6 0.001288849 -0.000792180 0.002611099 6 6 0.003320507 -0.000524397 -0.009190218 7 6 0.001307387 0.000789813 0.002604600 8 6 -0.000734247 -0.000858967 0.003164671 9 1 0.000023433 -0.000055199 0.000244383 10 1 -0.000047806 -0.000064537 0.000260757 11 1 -0.000045136 0.000064239 0.000259168 12 1 0.000025023 0.000056475 0.000243315 13 6 0.003329661 0.000501172 -0.009193599 14 6 0.014376502 -0.009403029 -0.020699318 15 1 -0.000156974 0.001354486 -0.001069663 16 6 0.014341095 0.009332808 -0.020689589 17 1 0.001533726 0.000978893 -0.002797135 18 1 -0.000157277 -0.001358002 -0.001066630 19 1 0.001537228 -0.000986479 -0.002797980 ------------------------------------------------------------------- Cartesian Forces: Max 0.035937727 RMS 0.008444984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738919 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.90855 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.638927 0.000009 -0.201993 2 8 0 3.029462 0.000250 0.189986 3 8 0 1.377493 -0.001249 -1.627180 4 6 0 -2.908780 -0.700402 -0.414039 5 6 0 -1.822993 -1.410252 0.112802 6 6 0 -0.717614 -0.709733 0.602576 7 6 0 -1.823893 1.410070 0.111498 8 6 0 -2.909281 0.699018 -0.414570 9 1 0 -3.750522 -1.242688 -0.843072 10 1 0 -1.820340 -2.498247 0.096166 11 1 0 -1.821979 2.498048 0.093883 12 1 0 -3.751476 1.240361 -0.843910 13 6 0 -0.717949 0.710721 0.601715 14 6 0 0.650542 1.266433 0.792692 15 1 0 0.993396 1.231350 1.841534 16 6 0 0.651014 -1.264732 0.794626 17 1 0 0.758260 -2.312272 0.494580 18 1 0 0.993691 -1.227825 1.843487 19 1 0 0.757450 2.313463 0.490813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444727 0.000000 3 O 1.448968 2.455829 0.000000 4 C 4.606210 6.009865 4.509175 0.000000 5 C 3.751375 5.053889 3.905885 1.400137 0.000000 6 C 2.589276 3.835999 3.140579 2.415533 1.397307 7 C 3.752022 5.054584 3.906878 2.430485 2.820323 8 C 4.606517 6.010194 4.509681 1.399420 2.430466 9 H 5.567893 6.969956 5.334092 1.089346 2.158041 10 H 4.277465 5.456361 4.408067 2.162696 1.088125 11 H 4.278506 5.457537 4.409667 3.416022 3.908347 12 H 5.568390 6.970505 5.334925 2.159047 3.414688 13 C 2.589579 3.836323 3.140979 2.796920 2.441042 14 C 1.889479 2.761473 2.826881 4.241864 3.707462 15 H 2.471621 2.896339 3.701189 4.903697 4.230676 16 C 1.889124 2.760939 2.826536 3.801509 2.570364 17 H 2.570492 3.255594 3.197834 4.107420 2.760844 18 H 2.471415 2.895963 3.700989 4.539149 3.310929 19 H 2.570807 3.256300 3.198161 4.831498 4.546167 6 7 8 9 10 6 C 0.000000 7 C 2.441020 0.000000 8 C 2.796886 1.400146 0.000000 9 H 3.401833 3.414707 2.159056 0.000000 10 H 2.161304 3.908349 3.416013 2.486805 0.000000 11 H 3.430489 1.088122 2.162697 4.311643 4.996296 12 H 3.885808 2.158050 1.089347 2.483048 4.311637 13 C 1.420454 1.397325 2.415556 3.885835 3.430498 14 C 2.411064 2.570504 3.801550 5.323606 4.556668 15 H 2.868863 3.310904 4.539193 5.986045 4.987315 16 C 1.489312 3.707613 4.241954 4.696388 2.849034 17 H 2.181283 4.546438 4.831695 4.823116 2.615817 18 H 2.176429 4.230492 4.903543 5.452098 3.547657 19 H 3.365712 2.761038 4.107441 5.894681 5.472960 11 12 13 14 15 11 H 0.000000 12 H 2.486804 0.000000 13 C 2.161323 3.401858 0.000000 14 C 2.849311 4.696478 1.489314 0.000000 15 H 3.547555 5.452109 2.176443 1.104015 0.000000 16 C 4.556890 5.323740 2.411158 2.531165 2.728308 17 H 5.473333 5.894953 3.365881 3.592715 3.798266 18 H 4.987107 5.985870 2.868739 2.728231 2.459176 19 H 2.616310 4.823220 2.181257 1.094912 1.746736 16 17 18 19 16 C 0.000000 17 H 1.094929 0.000000 18 H 1.104037 1.746711 0.000000 19 H 3.592646 4.625736 3.798191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889111 0.7346671 0.6772843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1619156299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= 0.000226 -0.000001 -0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692441632444E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-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 16 -0.021113497 0.000046797 0.030439824 2 8 -0.007420993 0.000023206 0.003801522 3 8 -0.004554531 0.000024167 0.014643315 4 6 -0.000593523 0.000612697 0.003378735 5 6 0.001166869 -0.000806580 0.002141815 6 6 0.003521799 -0.000489070 -0.008939186 7 6 0.001186445 0.000803263 0.002135018 8 6 -0.000582578 -0.000605467 0.003375490 9 1 -0.000013769 -0.000036660 0.000310967 10 1 -0.000051144 -0.000066773 0.000278134 11 1 -0.000048375 0.000066462 0.000276661 12 1 -0.000012130 0.000038071 0.000310065 13 6 0.003531905 0.000465091 -0.008943942 14 6 0.011322288 -0.006156871 -0.017938799 15 1 -0.000061924 0.001372286 -0.001055952 16 6 0.011289435 0.006092363 -0.017923885 17 1 0.001246687 0.000753508 -0.002618197 18 1 -0.000062692 -0.001375949 -0.001052551 19 1 0.001249727 -0.000760542 -0.002619036 ------------------------------------------------------------------- Cartesian Forces: Max 0.030439824 RMS 0.007130159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001979632 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 4.15271 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.633005 0.000023 -0.193071 2 8 0 3.025104 0.000265 0.192767 3 8 0 1.374413 -0.001234 -1.618328 4 6 0 -2.909251 -0.699957 -0.411055 5 6 0 -1.822035 -1.410937 0.114435 6 6 0 -0.714570 -0.710123 0.595042 7 6 0 -1.822919 1.410752 0.113125 8 6 0 -2.909742 0.698580 -0.411589 9 1 0 -3.750876 -1.242965 -0.839516 10 1 0 -1.820875 -2.498929 0.099068 11 1 0 -1.822485 2.498727 0.096770 12 1 0 -3.751812 1.240654 -0.840363 13 6 0 -0.714895 0.711090 0.594177 14 6 0 0.659010 1.262492 0.778426 15 1 0 0.993146 1.245526 1.831596 16 6 0 0.659455 -1.260843 0.780375 17 1 0 0.769400 -2.305885 0.468813 18 1 0 0.993431 -1.242038 1.833584 19 1 0 0.768619 2.307006 0.465037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444580 0.000000 3 O 1.448527 2.450480 0.000000 4 C 4.601040 6.005954 4.505052 0.000000 5 C 3.744686 5.048999 3.899618 1.401310 0.000000 6 C 2.576148 3.827746 3.124961 2.414323 1.395924 7 C 3.745307 5.049668 3.900586 2.431044 2.821690 8 C 4.601335 6.006271 4.505546 1.398537 2.431023 9 H 5.563190 6.965999 5.330763 1.089390 2.158394 10 H 4.273101 5.453281 4.404293 2.163581 1.088100 11 H 4.274101 5.454416 4.405851 3.416215 3.909705 12 H 5.563668 6.966528 5.331576 2.158746 3.415642 13 C 2.576434 3.828054 3.125347 2.795843 2.441088 14 C 1.867164 2.744925 2.802363 4.242470 3.707249 15 H 2.461701 2.892281 3.688055 4.903375 4.234464 16 C 1.866863 2.744444 2.802063 3.803913 2.573674 17 H 2.549728 3.237704 3.167588 4.109215 2.764427 18 H 2.461524 2.891936 3.687878 4.534664 3.303158 19 H 2.549989 3.238351 3.167866 4.830744 4.545054 6 7 8 9 10 6 C 0.000000 7 C 2.441064 0.000000 8 C 2.795806 1.401321 0.000000 9 H 3.400152 3.415664 2.158756 0.000000 10 H 2.160955 3.909707 3.416206 2.486621 0.000000 11 H 3.431104 1.088098 2.163582 4.312260 4.997657 12 H 3.884683 2.158403 1.089391 2.483620 4.312253 13 C 1.421213 1.395942 2.414348 3.884712 3.431114 14 C 2.410718 2.573826 3.803962 5.323734 4.556275 15 H 2.875748 3.303130 4.534707 5.986082 4.994128 16 C 1.491839 3.707401 4.242556 4.698445 2.854658 17 H 2.182786 4.545330 4.830943 4.824357 2.623644 18 H 2.175818 4.234277 4.903219 5.445541 3.536756 19 H 3.364494 2.764630 4.109239 5.893216 5.471419 11 12 13 14 15 11 H 0.000000 12 H 2.486618 0.000000 13 C 2.160976 3.400177 0.000000 14 C 2.854952 4.698543 1.491847 0.000000 15 H 3.536653 5.445550 2.175830 1.105035 0.000000 16 C 4.556502 5.323866 2.410814 2.523335 2.738302 17 H 5.471799 5.893491 3.364667 3.583484 3.810480 18 H 4.993919 5.985907 2.875624 2.738223 2.487564 19 H 2.624156 4.824466 2.182760 1.096010 1.744889 16 17 18 19 16 C 0.000000 17 H 1.096025 0.000000 18 H 1.105053 1.744866 0.000000 19 H 3.583420 4.612893 3.810404 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063268 0.7373335 0.6783461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5386564421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= 0.000207 -0.000001 -0.000632 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722993037297E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.015524136 0.000039597 0.024771512 2 8 -0.006061274 0.000023781 0.004757264 3 8 -0.004923199 0.000022549 0.012708854 4 6 -0.000504304 0.000415012 0.003534110 5 6 0.001052715 -0.000771953 0.001659389 6 6 0.003528323 -0.000438753 -0.008523883 7 6 0.001073126 0.000767779 0.001652181 8 6 -0.000493099 -0.000407128 0.003531004 9 1 -0.000054823 -0.000019370 0.000378585 10 1 -0.000051630 -0.000064072 0.000284775 11 1 -0.000048757 0.000063756 0.000283391 12 1 -0.000053144 0.000020910 0.000377845 13 6 0.003538948 0.000414332 -0.008529669 14 6 0.008361781 -0.003012118 -0.015060661 15 1 -0.000024311 0.001390821 -0.000997013 16 6 0.008333207 0.002955563 -0.015042692 17 1 0.000936710 0.000532464 -0.002395363 18 1 -0.000025346 -0.001394401 -0.000993461 19 1 0.000939213 -0.000538771 -0.002396169 ------------------------------------------------------------------- Cartesian Forces: Max 0.024771512 RMS 0.005827402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002351232 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 4.39675 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628004 0.000037 -0.184499 2 8 0 3.020962 0.000284 0.196818 3 8 0 1.370510 -0.001217 -1.609269 4 6 0 -2.909770 -0.699598 -0.407331 5 6 0 -1.821006 -1.411705 0.115902 6 6 0 -0.710989 -0.710534 0.586487 7 6 0 -1.821868 1.411515 0.114584 8 6 0 -2.910250 0.698229 -0.407868 9 1 0 -3.751832 -1.243104 -0.834413 10 1 0 -1.821512 -2.499698 0.102550 11 1 0 -1.823085 2.499493 0.100235 12 1 0 -3.752747 1.240812 -0.835268 13 6 0 -0.711304 0.711475 0.585615 14 6 0 0.666272 1.260808 0.764194 15 1 0 0.993008 1.262750 1.820613 16 6 0 0.666690 -1.259213 0.766162 17 1 0 0.778987 -2.300907 0.440722 18 1 0 0.993279 -1.259303 1.822644 19 1 0 0.778232 2.301955 0.436936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444207 0.000000 3 O 1.447851 2.446619 0.000000 4 C 4.596797 6.002367 4.500354 0.000000 5 C 3.738841 5.044295 3.892488 1.402240 0.000000 6 C 2.563244 3.818974 3.107589 2.412972 1.394714 7 C 3.739431 5.044932 3.893425 2.431609 2.823220 8 C 4.597077 6.002670 4.500832 1.397827 2.431586 9 H 5.559715 6.962772 5.327388 1.089434 2.158614 10 H 4.269688 5.450536 4.400197 2.164405 1.088075 11 H 4.270641 5.451620 4.401704 3.416531 3.911229 12 H 5.560172 6.963279 5.328178 2.158456 3.416460 13 C 2.563510 3.819262 3.107956 2.794696 2.441304 14 C 1.847834 2.730458 2.778845 4.243081 3.707986 15 H 2.453190 2.888448 3.674807 4.903695 4.239979 16 C 1.847590 2.730033 2.778594 3.805433 2.575796 17 H 2.531023 3.222022 3.137027 4.109783 2.766975 18 H 2.453046 2.888143 3.674657 4.529884 3.294904 19 H 2.531230 3.222605 3.137252 4.829438 4.544268 6 7 8 9 10 6 C 0.000000 7 C 2.441278 0.000000 8 C 2.794657 1.402251 0.000000 9 H 3.398428 3.416484 2.158466 0.000000 10 H 2.160686 3.911232 3.416521 2.486577 0.000000 11 H 3.431832 1.088073 2.164405 4.312849 4.999192 12 H 3.883482 2.158623 1.089435 2.483917 4.312841 13 C 1.422010 1.394733 2.412996 3.883513 3.431843 14 C 2.411352 2.575956 3.805488 5.323980 4.557219 15 H 2.884532 3.294874 4.529927 5.986817 5.002927 16 C 1.493764 3.708135 4.243162 4.699515 2.858379 17 H 2.184161 4.544545 4.829637 4.824234 2.629918 18 H 2.175721 4.239787 4.903535 5.438409 3.524252 19 H 3.363813 2.767186 4.109809 5.891117 5.470499 11 12 13 14 15 11 H 0.000000 12 H 2.486572 0.000000 13 C 2.160708 3.398454 0.000000 14 C 2.858685 4.699618 1.493778 0.000000 15 H 3.524147 5.438417 2.175730 1.105795 0.000000 16 C 4.557445 5.324109 2.411447 2.520022 2.752934 17 H 5.470882 5.891396 3.363987 3.578149 3.827474 18 H 5.002714 5.986639 2.884408 2.752855 2.522054 19 H 2.630445 4.824345 2.184136 1.097096 1.743742 16 17 18 19 16 C 0.000000 17 H 1.097109 0.000000 18 H 1.105810 1.743722 0.000000 19 H 3.578093 4.602864 3.827400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225123 0.7400165 0.6792155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8906098442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= 0.000160 -0.000001 -0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748343995684E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.010252093 0.000030775 0.019350062 2 8 -0.004600170 0.000023891 0.005575450 3 8 -0.005032207 0.000020412 0.010545917 4 6 -0.000500356 0.000269846 0.003620886 5 6 0.000929615 -0.000691368 0.001181490 6 6 0.003343176 -0.000378726 -0.007930904 7 6 0.000950447 0.000686544 0.001173787 8 6 -0.000489035 -0.000261436 0.003617858 9 1 -0.000098279 -0.000004787 0.000441899 10 1 -0.000049230 -0.000056592 0.000275416 11 1 -0.000046272 0.000056271 0.000274081 12 1 -0.000096589 0.000006444 0.000441288 13 6 0.003353691 0.000354404 -0.007937181 14 6 0.005709377 -0.000301056 -0.012283369 15 1 -0.000034502 0.001389893 -0.000908187 16 6 0.005686547 0.000254078 -0.012264957 17 1 0.000629768 0.000338698 -0.002134045 18 1 -0.000035573 -0.001393150 -0.000904723 19 1 0.000631684 -0.000344142 -0.002134767 ------------------------------------------------------------------- Cartesian Forces: Max 0.019350062 RMS 0.004648825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002843830 at pt 36 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 = 0.24389 NET REACTION COORDINATE UP TO THIS POINT = 4.64065 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.624266 0.000049 -0.176526 2 8 0 3.017310 0.000306 0.202395 3 8 0 1.365837 -0.001199 -1.600353 4 6 0 -2.910460 -0.699313 -0.402757 5 6 0 -1.819931 -1.412512 0.117095 6 6 0 -0.706986 -0.710949 0.576972 7 6 0 -1.820767 1.412316 0.115767 8 6 0 -2.910926 0.697955 -0.403298 9 1 0 -3.753652 -1.243090 -0.827365 10 1 0 -1.822229 -2.500507 0.106477 11 1 0 -1.823758 2.500296 0.104142 12 1 0 -3.754542 1.240824 -0.828228 13 6 0 -0.707288 0.711860 0.576093 14 6 0 0.672038 1.261711 0.750248 15 1 0 0.992479 1.283320 1.808838 16 6 0 0.672432 -1.260169 0.752238 17 1 0 0.786282 -2.297625 0.410711 18 1 0 0.992735 -1.279916 1.810918 19 1 0 0.785551 2.298597 0.406914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443660 0.000000 3 O 1.447089 2.444845 0.000000 4 C 4.593913 5.999512 4.495367 0.000000 5 C 3.734172 5.040063 3.884656 1.402909 0.000000 6 C 2.551081 3.810062 3.088865 2.411494 1.393673 7 C 3.734727 5.040662 3.885555 2.432134 2.824828 8 C 4.594178 5.999797 4.495827 1.397268 2.432108 9 H 5.557966 6.960774 5.324375 1.089476 2.158699 10 H 4.267459 5.448340 4.395859 2.165148 1.088049 11 H 4.268358 5.449362 4.397306 3.416923 3.912831 12 H 5.558400 6.961254 5.325137 2.158154 3.417096 13 C 2.551324 3.810327 3.089209 2.793479 2.441641 14 C 1.832332 2.718747 2.757104 4.243740 3.709752 15 H 2.446960 2.885606 3.662235 4.904582 4.247253 16 C 1.832141 2.718378 2.756900 3.806007 2.576526 17 H 2.515228 3.209575 3.107062 4.108800 2.768029 18 H 2.446851 2.885346 3.662116 4.524643 3.285987 19 H 2.515387 3.210096 3.107236 4.827374 4.543662 6 7 8 9 10 6 C 0.000000 7 C 2.441613 0.000000 8 C 2.793438 1.402921 0.000000 9 H 3.396691 3.417122 2.158165 0.000000 10 H 2.160474 3.912834 3.416912 2.486674 0.000000 11 H 3.432615 1.088046 2.165147 4.313367 5.000803 12 H 3.882216 2.158708 1.089477 2.483914 4.313358 13 C 1.422810 1.393691 2.411519 3.882249 3.432628 14 C 2.413114 2.576689 3.806064 5.324436 4.559615 15 H 2.895304 3.285953 4.524685 5.988161 5.013777 16 C 1.495043 3.709893 4.243815 4.699537 2.859857 17 H 2.185185 4.543937 4.827573 4.822434 2.634018 18 H 2.176097 4.247051 4.904416 5.430477 3.509842 19 H 3.363623 2.768241 4.108825 5.888239 5.470117 11 12 13 14 15 11 H 0.000000 12 H 2.486666 0.000000 13 C 2.160497 3.396716 0.000000 14 C 2.860166 4.699642 1.495060 0.000000 15 H 3.509731 5.430482 2.176105 1.106238 0.000000 16 C 4.559834 5.324559 2.413203 2.521880 2.772754 17 H 5.470497 5.888520 3.363793 3.577319 3.849733 18 H 5.013554 5.987976 2.895176 2.772676 2.563236 19 H 2.634549 4.822541 2.185160 1.098134 1.743273 16 17 18 19 16 C 0.000000 17 H 1.098144 0.000000 18 H 1.106250 1.743255 0.000000 19 H 3.577270 4.596224 3.849664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368239 0.7425960 0.6798037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1991348948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= 0.000083 -0.000001 -0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769256720836E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005781221 0.000021677 0.014628589 2 8 -0.003193362 0.000023387 0.006160723 3 8 -0.004796611 0.000017889 0.008377949 4 6 -0.000595618 0.000170704 0.003632487 5 6 0.000781790 -0.000575015 0.000736793 6 6 0.002992784 -0.000312553 -0.007179612 7 6 0.000802375 0.000569855 0.000728575 8 6 -0.000584462 -0.000161948 0.003629357 9 1 -0.000140686 0.000005738 0.000493535 10 1 -0.000043992 -0.000045462 0.000246153 11 1 -0.000041009 0.000045151 0.000244831 12 1 -0.000139018 -0.000004010 0.000492997 13 6 0.003002523 0.000289041 -0.007185645 14 6 0.003585917 0.001642188 -0.009854057 15 1 -0.000072026 0.001346811 -0.000808321 16 6 0.003569433 -0.001679332 -0.009837681 17 1 0.000362388 0.000194891 -0.001850458 18 1 -0.000072921 -0.001349574 -0.000805174 19 1 0.000363716 -0.000199438 -0.001851042 ------------------------------------------------------------------- Cartesian Forces: Max 0.014628589 RMS 0.003694467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003450972 at pt 36 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 = 0.24380 NET REACTION COORDINATE UP TO THIS POINT = 4.88444 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.622004 0.000059 -0.169364 2 8 0 3.014409 0.000332 0.209583 3 8 0 1.360718 -0.001180 -1.591991 4 6 0 -2.911506 -0.699090 -0.397304 5 6 0 -1.818890 -1.413293 0.117901 6 6 0 -0.702797 -0.711343 0.566772 7 6 0 -1.819696 1.413089 0.116561 8 6 0 -2.911955 0.697746 -0.397850 9 1 0 -3.756579 -1.242941 -0.818153 10 1 0 -1.822980 -2.501281 0.110480 11 1 0 -1.824455 2.501064 0.108121 12 1 0 -3.757440 1.240706 -0.819025 13 6 0 -0.703085 0.712220 0.565884 14 6 0 0.676223 1.265014 0.736810 15 1 0 0.991159 1.306741 1.796585 16 6 0 0.676595 -1.263521 0.738823 17 1 0 0.790888 -2.295975 0.379694 18 1 0 0.991401 -1.303380 1.798717 19 1 0 0.790176 2.296871 0.375887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443049 0.000000 3 O 1.446423 2.445478 0.000000 4 C 4.592764 5.997830 4.490686 0.000000 5 C 3.730930 5.036618 3.876558 1.403328 0.000000 6 C 2.540215 3.801537 3.069639 2.409977 1.392796 7 C 3.731448 5.037172 3.877414 2.432572 2.826382 8 C 4.593012 5.998096 4.491126 1.396837 2.432545 9 H 5.558339 6.960477 5.322361 1.089512 2.158670 10 H 4.266489 5.446854 4.391451 2.165785 1.088021 11 H 4.267330 5.447803 4.392828 3.417327 3.914373 12 H 5.558748 6.960926 5.323091 2.157837 3.417530 13 C 2.540434 3.801775 3.069959 2.792249 2.442031 14 C 1.820924 2.710074 2.737717 4.244492 3.712406 15 H 2.443428 2.884236 3.650984 4.905844 4.255930 16 C 1.820779 2.709758 2.737558 3.805764 2.575932 17 H 2.502797 3.200939 3.078690 4.106274 2.767418 18 H 2.443350 2.884020 3.650893 4.518889 3.276425 19 H 2.502915 3.201400 3.078815 4.824527 4.543027 6 7 8 9 10 6 C 0.000000 7 C 2.442000 0.000000 8 C 2.792205 1.403341 0.000000 9 H 3.395025 3.417558 2.157849 0.000000 10 H 2.160298 3.914376 3.417315 2.486882 0.000000 11 H 3.433372 1.088018 2.165784 4.313776 5.002346 12 H 3.880950 2.158678 1.089513 2.483647 4.313766 13 C 1.423564 1.392813 2.410000 3.880984 3.433387 14 C 2.415905 2.576091 3.805820 5.325174 4.563253 15 H 2.907678 3.276385 4.518929 5.989887 5.026267 16 C 1.495736 3.712536 4.244560 4.698684 2.859150 17 H 2.185669 4.543296 4.824727 4.819043 2.635703 18 H 2.176810 4.255716 4.905670 5.421713 3.493687 19 H 3.363742 2.767625 4.106293 5.884639 5.470035 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 C 2.160320 3.395049 0.000000 14 C 2.859451 4.698785 1.495756 0.000000 15 H 3.493566 5.421713 2.176819 1.106367 0.000000 16 C 4.563457 5.325290 2.415984 2.528536 2.797152 17 H 5.470407 5.884923 3.363905 3.580687 3.876500 18 H 5.026028 5.989694 2.907542 2.797075 2.610122 19 H 2.636226 4.819140 2.185645 1.099082 1.743311 16 17 18 19 16 C 0.000000 17 H 1.099089 0.000000 18 H 1.106376 1.743295 0.000000 19 H 3.580645 4.592848 3.876435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489357 0.7449155 0.6800384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4500630867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000016 -0.000001 -0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786675169261E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002437732 0.000013947 0.010890358 2 8 -0.002007605 0.000022220 0.006449101 3 8 -0.004184391 0.000015217 0.006444558 4 6 -0.000780033 0.000107458 0.003576938 5 6 0.000602722 -0.000441153 0.000357291 6 6 0.002534538 -0.000245854 -0.006334530 7 6 0.000622277 0.000436043 0.000348637 8 6 -0.000769391 -0.000098598 0.003573482 9 1 -0.000177336 0.000011694 0.000526977 10 1 -0.000036704 -0.000033039 0.000198113 11 1 -0.000033792 0.000032751 0.000196773 12 1 -0.000175734 -0.000009958 0.000526434 13 6 0.002542974 0.000223872 -0.006339651 14 6 0.002100691 0.002668948 -0.007931920 15 1 -0.000111649 0.001249389 -0.000713281 16 6 0.002089995 -0.002697582 -0.007919145 17 1 0.000166302 0.000109993 -0.001569573 18 1 -0.000112250 -0.001251624 -0.000710599 19 1 0.000167117 -0.000113725 -0.001569964 ------------------------------------------------------------------- Cartesian Forces: Max 0.010890358 RMS 0.002989396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004198583 at pt 36 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 = 0.24386 NET REACTION COORDINATE UP TO THIS POINT = 5.12830 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.621183 0.000067 -0.163065 2 8 0 3.012356 0.000361 0.218270 3 8 0 1.355717 -0.001161 -1.584450 4 6 0 -2.913129 -0.698914 -0.390996 5 6 0 -1.818002 -1.413981 0.118255 6 6 0 -0.698701 -0.711694 0.556232 7 6 0 -1.818773 1.413768 0.116898 8 6 0 -2.913560 0.697586 -0.391549 9 1 0 -3.760776 -1.242707 -0.806789 10 1 0 -1.823707 -2.501952 0.114052 11 1 0 -1.825123 2.501729 0.111664 12 1 0 -3.761603 1.240508 -0.807674 13 6 0 -0.698975 0.712533 0.555337 14 6 0 0.679044 1.270000 0.723894 15 1 0 0.988932 1.331861 1.784057 16 6 0 0.679402 -1.268553 0.725926 17 1 0 0.793065 -2.295473 0.348627 18 1 0 0.989164 -1.328540 1.786240 19 1 0 0.792365 2.296296 0.344812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442490 0.000000 3 O 1.445963 2.448317 0.000000 4 C 4.593529 5.997629 4.487119 0.000000 5 C 3.729164 5.034155 3.868818 1.403553 0.000000 6 C 2.530979 3.793835 3.050903 2.408546 1.392072 7 C 3.729643 5.034661 3.869626 2.432899 2.827749 8 C 4.593760 5.997873 4.487537 1.396500 2.432871 9 H 5.560967 6.962132 5.322095 1.089541 2.158567 10 H 4.266633 5.446094 4.387209 2.166300 1.087994 11 H 4.267413 5.446963 4.388508 3.417680 3.915721 12 H 5.561349 6.962546 5.322790 2.157519 3.417783 13 C 2.531174 3.794046 3.051198 2.791094 2.442401 14 C 1.813023 2.704068 2.720697 4.245386 3.715614 15 H 2.442274 2.884237 3.641198 4.907238 4.265375 16 C 1.812912 2.703800 2.720573 3.805033 2.574381 17 H 2.493414 3.195794 3.052414 4.102671 2.765460 18 H 2.442218 2.884061 3.641132 4.512723 3.266444 19 H 2.493501 3.196200 3.052496 4.821139 4.542191 6 7 8 9 10 6 C 0.000000 7 C 2.442369 0.000000 8 C 2.791049 1.403564 0.000000 9 H 3.393539 3.417811 2.157530 0.000000 10 H 2.160136 3.915724 3.417667 2.487143 0.000000 11 H 3.434028 1.087992 2.166299 4.314059 5.003681 12 H 3.879781 2.158574 1.089542 2.483215 4.314049 13 C 1.424227 1.392087 2.408568 3.879816 3.434045 14 C 2.419380 2.574530 3.805084 5.326226 4.567635 15 H 2.920920 3.266395 4.512760 5.991712 5.039641 16 C 1.496013 3.715728 4.245447 4.697346 2.856785 17 H 2.185594 4.542452 4.821341 4.814641 2.635366 18 H 2.177683 4.265145 4.907056 5.412310 3.476400 19 H 3.363923 2.765654 4.102679 5.880631 5.469942 11 12 13 14 15 11 H 0.000000 12 H 2.487131 0.000000 13 C 2.160156 3.393559 0.000000 14 C 2.857067 4.697437 1.496034 0.000000 15 H 3.476261 5.412301 2.177694 1.106256 0.000000 16 C 4.567820 5.326334 2.419447 2.538553 2.824465 17 H 5.470302 5.880918 3.364077 3.586980 3.905942 18 H 5.039381 5.991509 2.920773 2.824386 2.660402 19 H 2.635868 4.814721 2.185571 1.099922 1.743616 16 17 18 19 16 C 0.000000 17 H 1.099927 0.000000 18 H 1.106263 1.743601 0.000000 19 H 3.586942 4.591771 3.905877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591249 0.7468421 0.6798913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6414664031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000113 -0.000001 -0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801395745226E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000216657 0.000008534 0.008112293 2 8 -0.001132934 0.000020500 0.006447572 3 8 -0.003246073 0.000012634 0.004866827 4 6 -0.001017242 0.000068917 0.003475244 5 6 0.000399557 -0.000309652 0.000062907 6 6 0.002038619 -0.000186314 -0.005482220 7 6 0.000417403 0.000304938 0.000054015 8 6 -0.001007420 -0.000060205 0.003471264 9 1 -0.000204743 0.000013797 0.000540426 10 1 -0.000029224 -0.000021810 0.000138859 11 1 -0.000026490 0.000021551 0.000137499 12 1 -0.000203249 -0.000012122 0.000539811 13 6 0.002045497 0.000166386 -0.005486093 14 6 0.001182749 0.002917141 -0.006502374 15 1 -0.000136668 0.001105403 -0.000629893 16 6 0.001176476 -0.002939428 -0.006493593 17 1 0.000048468 0.000073555 -0.001312324 18 1 -0.000136974 -0.001107213 -0.000627735 19 1 0.000048904 -0.000076613 -0.001312483 ------------------------------------------------------------------- Cartesian Forces: Max 0.008112293 RMS 0.002478075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 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 73 Maximum DWI gradient std dev = 0.005020082 at pt 36 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 = 0.24400 NET REACTION COORDINATE UP TO THIS POINT = 5.37230 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.621599 0.000072 -0.157550 2 8 0 3.011078 0.000392 0.228265 3 8 0 1.351522 -0.001143 -1.577812 4 6 0 -2.915544 -0.698769 -0.383840 5 6 0 -1.817393 -1.414533 0.118150 6 6 0 -0.694924 -0.711992 0.545599 7 6 0 -1.818130 1.414311 0.116775 8 6 0 -2.915956 0.697458 -0.384402 9 1 0 -3.766329 -1.242448 -0.793385 10 1 0 -1.824392 -2.502481 0.116733 11 1 0 -1.825742 2.502251 0.114312 12 1 0 -3.767120 1.240288 -0.794287 13 6 0 -0.695185 0.712792 0.544696 14 6 0 0.680872 1.275793 0.711337 15 1 0 0.985931 1.357391 1.771306 16 6 0 0.681220 -1.274388 0.713383 17 1 0 0.793523 -2.295480 0.318130 18 1 0 0.986158 -1.354107 1.773535 19 1 0 0.792830 2.296232 0.314312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442049 0.000000 3 O 1.445713 2.452763 0.000000 4 C 4.596221 5.999029 4.485544 0.000000 5 C 3.728778 5.032720 3.862121 1.403655 0.000000 6 C 2.523436 3.787168 3.033499 2.407319 1.391479 7 C 3.729217 5.033175 3.862878 2.433113 2.828844 8 C 4.596434 5.999249 4.485938 1.396228 2.433085 9 H 5.565780 6.965749 5.324336 1.089563 2.158439 10 H 4.267652 5.445969 4.383446 2.166694 1.087971 11 H 4.268368 5.446752 4.384663 3.417946 3.916794 12 H 5.566135 6.966127 5.324993 2.157218 3.417901 13 C 2.523610 3.787351 3.033769 2.790103 2.442704 14 C 1.807594 2.699976 2.705650 4.246471 3.719013 15 H 2.442719 2.885072 3.632611 4.908559 4.274940 16 C 1.807508 2.699748 2.705556 3.804201 2.572355 17 H 2.486270 3.193219 3.028191 4.098710 2.762779 18 H 2.442678 2.884931 3.632565 4.506330 3.256356 19 H 2.486335 3.193573 3.028234 4.817622 4.541093 6 7 8 9 10 6 C 0.000000 7 C 2.442672 0.000000 8 C 2.790060 1.403665 0.000000 9 H 3.392313 3.417929 2.157229 0.000000 10 H 2.159971 3.916797 3.417932 2.487391 0.000000 11 H 3.434547 1.087969 2.166692 4.314227 5.004732 12 H 3.878799 2.158444 1.089564 2.482736 4.314217 13 C 1.424784 1.391492 2.407338 3.878833 3.434565 14 C 2.423133 2.572489 3.804245 5.327600 4.572227 15 H 2.934276 3.256297 4.506363 5.993394 5.053131 16 C 1.496066 3.719112 4.246526 4.695962 2.853471 17 H 2.185097 4.541346 4.817828 4.810051 2.633798 18 H 2.178572 4.274696 4.908371 5.402562 3.458749 19 H 3.363973 2.762955 4.098703 5.876664 5.469601 11 12 13 14 15 11 H 0.000000 12 H 2.487378 0.000000 13 C 2.159989 3.392331 0.000000 14 C 2.853725 4.696040 1.496086 0.000000 15 H 3.458589 5.402543 2.178585 1.106008 0.000000 16 C 4.572390 5.327701 2.423187 2.550183 2.852773 17 H 5.469946 5.876954 3.364117 3.594620 3.936014 18 H 5.052850 5.993183 2.934115 2.852690 2.711499 19 H 2.634267 4.810109 2.185074 1.100662 1.744002 16 17 18 19 16 C 0.000000 17 H 1.100665 0.000000 18 H 1.106013 1.743988 0.000000 19 H 3.594585 4.591713 3.935947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680452 0.7482920 0.6793662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7805363125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000194 -0.000001 -0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813950168167E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001124141 0.000005329 0.006076377 2 8 -0.000557813 0.000018422 0.006221708 3 8 -0.002089293 0.000010278 0.003619665 4 6 -0.001260738 0.000045729 0.003349624 5 6 0.000187994 -0.000194592 -0.000143787 6 6 0.001561161 -0.000139136 -0.004693695 7 6 0.000203723 0.000190480 -0.000152684 8 6 -0.001251926 -0.000037393 0.003345050 9 1 -0.000222017 0.000013508 0.000537253 10 1 -0.000023795 -0.000013028 0.000079142 11 1 -0.000021326 0.000012799 0.000077783 12 1 -0.000220657 -0.000011944 0.000536524 13 6 0.001566517 0.000121529 -0.004696354 14 6 0.000656775 0.002682470 -0.005437878 15 1 -0.000144588 0.000936433 -0.000556919 16 6 0.000653432 -0.002700402 -0.005432697 17 1 -0.000008562 0.000065711 -0.001086963 18 1 -0.000144669 -0.000937978 -0.000555277 19 1 -0.000008358 -0.000068214 -0.001086872 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221708 RMS 0.002091584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005773725 at pt 36 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 = 0.24407 NET REACTION COORDINATE UP TO THIS POINT = 5.61637 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.623016 0.000076 -0.152732 2 8 0 3.010414 0.000423 0.239372 3 8 0 1.348858 -0.001126 -1.572112 4 6 0 -2.918925 -0.698642 -0.375810 5 6 0 -1.817188 -1.414931 0.117628 6 6 0 -0.691622 -0.712241 0.534994 7 6 0 -1.817888 1.414700 0.116231 8 6 0 -2.919316 0.697351 -0.376383 9 1 0 -3.773271 -1.242212 -0.778061 10 1 0 -1.825075 -2.502859 0.118240 11 1 0 -1.826357 2.502621 0.115780 12 1 0 -3.774024 1.240095 -0.778985 13 6 0 -0.691873 0.713001 0.534086 14 6 0 0.682025 1.281677 0.698983 15 1 0 0.982363 1.382218 1.758360 16 6 0 0.682367 -1.280312 0.701038 17 1 0 0.792992 -2.295479 0.288605 18 1 0 0.982590 -1.378972 1.760629 19 1 0 0.792302 2.296164 0.284790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441742 0.000000 3 O 1.445615 2.458097 0.000000 4 C 4.600782 6.002017 4.486830 0.000000 5 C 3.729656 5.032275 3.857189 1.403701 0.000000 6 C 2.517521 3.781581 3.018135 2.406372 1.390994 7 C 3.730056 5.032678 3.857894 2.433229 2.829631 8 C 4.600978 6.002214 4.487199 1.395994 2.433202 9 H 5.572632 6.971205 5.329824 1.089579 2.158322 10 H 4.269361 5.446380 4.380617 2.166977 1.087956 11 H 4.270012 5.447075 4.381749 3.418107 3.917564 12 H 5.572960 6.971545 5.330441 2.156953 3.417936 13 C 2.517675 3.781739 3.018382 2.789339 2.442922 14 C 1.803714 2.697082 2.692234 4.247786 3.722329 15 H 2.443977 2.886117 3.624914 4.909655 4.284102 16 C 1.803645 2.696891 2.692162 3.803583 2.570265 17 H 2.480583 3.192265 3.005879 4.095079 2.760007 18 H 2.443946 2.886006 3.624883 4.499893 3.246460 19 H 2.480631 3.192570 3.005891 4.814402 4.539780 6 7 8 9 10 6 C 0.000000 7 C 2.442891 0.000000 8 C 2.789298 1.403710 0.000000 9 H 3.391393 3.417962 2.156963 0.000000 10 H 2.159795 3.917566 3.418093 2.487580 0.000000 11 H 3.434924 1.087955 2.166976 4.314302 5.005481 12 H 3.878061 2.158325 1.089580 2.482307 4.314292 13 C 1.425242 1.391005 2.406389 3.878093 3.434942 14 C 2.426831 2.570381 3.803618 5.329291 4.576628 15 H 2.947136 3.246390 4.499920 5.994758 5.066115 16 C 1.496036 3.722414 4.247837 4.694880 2.849832 17 H 2.184361 4.540026 4.814612 4.806029 2.631788 18 H 2.179380 4.283845 4.909462 5.392761 3.441445 19 H 3.363797 2.760160 4.095054 5.873178 5.468914 11 12 13 14 15 11 H 0.000000 12 H 2.487566 0.000000 13 C 2.159810 3.391407 0.000000 14 C 2.850055 4.694944 1.496054 0.000000 15 H 3.441262 5.392731 2.179395 1.105709 0.000000 16 C 4.576769 5.329385 2.426872 2.561990 2.880450 17 H 5.469244 5.873472 3.363932 3.602329 3.965034 18 H 5.065815 5.994542 2.946962 2.880362 2.761191 19 H 2.632217 4.806063 2.184337 1.101317 1.744370 16 17 18 19 16 C 0.000000 17 H 1.101319 0.000000 18 H 1.105713 1.744358 0.000000 19 H 3.602295 4.591645 3.964963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763006 0.7492108 0.6784745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8752440188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000256 -0.000001 -0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824709282946E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001867016 0.000003652 0.004552543 2 8 -0.000217045 0.000016188 0.005856915 3 8 -0.000838687 0.000008218 0.002619569 4 6 -0.001471114 0.000031335 0.003215172 5 6 -0.000015699 -0.000102954 -0.000270988 6 6 0.001135659 -0.000104490 -0.004009581 7 6 -0.000002213 0.000099509 -0.000279677 8 6 -0.001463378 -0.000023566 0.003210088 9 1 -0.000230090 0.000012274 0.000523154 10 1 -0.000021988 -0.000006687 0.000028412 11 1 -0.000019831 0.000006480 0.000027086 12 1 -0.000228885 -0.000010843 0.000522310 13 6 0.001139701 0.000089252 -0.004011292 14 6 0.000354594 0.002238412 -0.004610031 15 1 -0.000140989 0.000765223 -0.000490290 16 6 0.000352988 -0.002253343 -0.004607757 17 1 -0.000029599 0.000068462 -0.000893420 18 1 -0.000140931 -0.000766633 -0.000489129 19 1 -0.000029508 -0.000070488 -0.000893086 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856915 RMS 0.001790819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006348707 at pt 36 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 = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 5.86044 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.625223 0.000079 -0.148575 2 8 0 3.010187 0.000455 0.251377 3 8 0 1.348426 -0.001111 -1.567433 4 6 0 -2.923359 -0.698526 -0.366900 5 6 0 -1.817489 -1.415178 0.116768 6 6 0 -0.688906 -0.712446 0.524486 7 6 0 -1.818154 1.414938 0.115348 8 6 0 -2.923730 0.697256 -0.367489 9 1 0 -3.781567 -1.242027 -0.760965 10 1 0 -1.825859 -2.503096 0.118519 11 1 0 -1.827073 2.502851 0.116015 12 1 0 -3.782280 1.239953 -0.761918 13 6 0 -0.689147 0.713166 0.523575 14 6 0 0.682687 1.287169 0.686801 15 1 0 0.978396 1.405437 1.745345 16 6 0 0.683027 -1.285843 0.688859 17 1 0 0.791985 -2.295190 0.260471 18 1 0 0.978626 -1.402234 1.747646 19 1 0 0.791297 2.295811 0.256668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441557 0.000000 3 O 1.445606 2.463640 0.000000 4 C 4.607094 6.006480 4.491749 0.000000 5 C 3.731706 5.032752 3.854755 1.403735 0.000000 6 C 2.513145 3.777050 3.005470 2.405731 1.390599 7 C 3.732068 5.033105 3.855408 2.433263 2.830116 8 C 4.607272 6.006654 4.492093 1.395782 2.433239 9 H 5.581329 6.978289 5.339203 1.089588 2.158240 10 H 4.271673 5.447271 4.379320 2.167166 1.087951 11 H 4.272262 5.447879 4.380367 3.418166 3.918040 12 H 5.581628 6.978591 5.339779 2.156731 3.417926 13 C 2.513282 3.777184 3.005696 2.788821 2.443051 14 C 1.800785 2.694899 2.680382 4.249334 3.725386 15 H 2.445475 2.886882 3.617983 4.910390 4.292448 16 C 1.800730 2.694741 2.680326 3.803365 2.568384 17 H 2.475857 3.192255 2.985575 4.092275 2.757613 18 H 2.445449 2.886797 3.617962 4.493550 3.237003 19 H 2.475891 3.192516 2.985563 4.811814 4.538366 6 7 8 9 10 6 C 0.000000 7 C 2.443022 0.000000 8 C 2.788784 1.403743 0.000000 9 H 3.390781 3.417949 2.156740 0.000000 10 H 2.159606 3.918042 3.418154 2.487686 0.000000 11 H 3.435172 1.087950 2.167165 4.314308 5.005947 12 H 3.877585 2.158242 1.089589 2.481981 4.314299 13 C 1.425613 1.390608 2.405744 3.877614 3.435189 14 C 2.430242 2.568481 3.803389 5.331269 4.580596 15 H 2.959024 3.236924 4.493570 5.995658 5.078094 16 C 1.495996 3.725458 4.249382 4.694306 2.846313 17 H 2.183535 4.538605 4.812027 4.803110 2.629921 18 H 2.180043 4.292182 4.910196 5.383143 3.425067 19 H 3.363381 2.757742 4.092233 5.870516 5.467915 11 12 13 14 15 11 H 0.000000 12 H 2.487672 0.000000 13 C 2.159618 3.390792 0.000000 14 C 2.846503 4.694354 1.496012 0.000000 15 H 3.424864 5.383103 2.180060 1.105416 0.000000 16 C 4.580715 5.331357 2.430271 2.573013 2.906268 17 H 5.468229 5.870812 3.363508 3.609293 3.991772 18 H 5.077780 5.995439 2.958840 2.906176 2.807672 19 H 2.630306 4.803120 2.183510 1.101893 1.744686 16 17 18 19 16 C 0.000000 17 H 1.101893 0.000000 18 H 1.105421 1.744676 0.000000 19 H 3.609260 4.591002 3.991696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842236 0.7495607 0.6772312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9303137530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000306 -0.000001 -0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834000963571E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002234237 0.000002809 0.003380502 2 8 -0.000040178 0.000013971 0.005432905 3 8 0.000386514 0.000006495 0.001801645 4 6 -0.001624536 0.000021519 0.003079576 5 6 -0.000199022 -0.000036428 -0.000331117 6 6 0.000777520 -0.000079338 -0.003444443 7 6 -0.000187679 0.000033617 -0.000339436 8 6 -0.001617838 -0.000014432 0.003074171 9 1 -0.000230644 0.000011033 0.000503288 10 1 -0.000024081 -0.000002235 -0.000007916 11 1 -0.000022245 0.000002046 -0.000009182 12 1 -0.000229598 -0.000009755 0.000502359 13 6 0.000780539 0.000066360 -0.003445543 14 6 0.000164818 0.001761433 -0.003941308 15 1 -0.000132133 0.000608527 -0.000427448 16 6 0.000164144 -0.001774148 -0.003941233 17 1 -0.000033938 0.000070555 -0.000730324 18 1 -0.000132000 -0.000609871 -0.000426713 19 1 -0.000033881 -0.000072159 -0.000729783 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432905 RMS 0.001561557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006618600 at pt 36 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 = 0.24401 NET REACTION COORDINATE UP TO THIS POINT = 6.10444 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.628028 0.000082 -0.145091 2 8 0 3.010223 0.000487 0.264026 3 8 0 1.350758 -0.001097 -1.563894 4 6 0 -2.928804 -0.698418 -0.357186 5 6 0 -1.818367 -1.415293 0.115692 6 6 0 -0.686843 -0.712611 0.514147 7 6 0 -1.818998 1.415045 0.114245 8 6 0 -2.929155 0.697169 -0.357792 9 1 0 -3.791056 -1.241902 -0.742361 10 1 0 -1.826876 -2.503214 0.117751 11 1 0 -1.828025 2.502961 0.115200 12 1 0 -3.791730 1.239872 -0.743350 13 6 0 -0.687076 0.713293 0.513232 14 6 0 0.682937 1.291989 0.674887 15 1 0 0.974144 1.426355 1.732497 16 6 0 0.683275 -1.290702 0.676942 17 1 0 0.790785 -2.294539 0.234204 18 1 0 0.974379 -1.423198 1.734820 19 1 0 0.790098 2.295101 0.230422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441471 0.000000 3 O 1.445642 2.468829 0.000000 4 C 4.614933 6.012189 4.500783 0.000000 5 C 3.734827 5.034056 3.855426 1.403779 0.000000 6 C 2.510210 3.773509 2.996051 2.405371 1.390278 7 C 3.735152 5.034361 3.856029 2.433237 2.830338 8 C 4.615094 6.012341 4.501101 1.395587 2.433215 9 H 5.591577 6.986683 5.352828 1.089593 2.158199 10 H 4.274569 5.448618 4.380168 2.167279 1.087956 11 H 4.275097 5.449144 4.381132 3.418141 3.918266 12 H 5.591848 6.986948 5.353361 2.156555 3.417896 13 C 2.510332 3.773621 2.996260 2.788530 2.443100 14 C 1.798495 2.693148 2.670243 4.251067 3.728082 15 H 2.446866 2.887062 3.611875 4.910645 4.299667 16 C 1.798450 2.693020 2.670198 3.803595 2.566853 17 H 2.471868 3.192795 2.967592 4.090561 2.755865 18 H 2.446845 2.887001 3.611861 4.487386 3.228168 19 H 2.471892 3.193015 2.967564 4.810059 4.536990 6 7 8 9 10 6 C 0.000000 7 C 2.443075 0.000000 8 C 2.788498 1.403786 0.000000 9 H 3.390442 3.417916 2.156563 0.000000 10 H 2.159412 3.918268 3.418130 2.487710 0.000000 11 H 3.435310 1.087954 2.167278 4.314267 5.006176 12 H 3.877345 2.158199 1.089594 2.481774 4.314259 13 C 1.425904 1.390286 2.405382 3.877370 3.435326 14 C 2.433220 2.566932 3.803610 5.333461 4.584008 15 H 2.969584 3.228081 4.487401 5.995969 5.088676 16 C 1.495966 3.728145 4.251113 4.694298 2.843191 17 H 2.182716 4.537221 4.810274 4.801561 2.628547 18 H 2.180513 4.299400 4.910454 5.373887 3.410040 19 H 3.362765 2.755971 4.090504 5.868873 5.466724 11 12 13 14 15 11 H 0.000000 12 H 2.487698 0.000000 13 C 2.159423 3.390451 0.000000 14 C 2.843349 4.694332 1.495980 0.000000 15 H 3.409821 5.373839 2.180531 1.105167 0.000000 16 C 4.584110 5.333544 2.433240 2.582692 2.929368 17 H 5.467023 5.869166 3.362884 3.615110 4.015414 18 H 5.088355 5.995753 2.969394 2.929273 2.849553 19 H 2.628887 4.801550 2.182691 1.102391 1.744941 16 17 18 19 16 C 0.000000 17 H 1.102390 0.000000 18 H 1.105171 1.744933 0.000000 19 H 3.615076 4.589642 4.015336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918786 0.7493331 0.6756665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9482214761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000346 -0.000001 -0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842151464487E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.13D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002376982 0.000002347 0.002468168 2 8 0.000029174 0.000011899 0.005013004 3 8 0.001485953 0.000005133 0.001137733 4 6 -0.001714381 0.000014011 0.002946318 5 6 -0.000353980 0.000007078 -0.000338583 6 6 0.000490275 -0.000060396 -0.002994803 7 6 -0.000344547 -0.000009351 -0.000346454 8 6 -0.001708640 -0.000007663 0.002940821 9 1 -0.000225647 0.000010153 0.000480997 10 1 -0.000029122 0.000000839 -0.000029043 11 1 -0.000027585 -0.000001011 -0.000030234 12 1 -0.000224757 -0.000009018 0.000480027 13 6 0.000492558 0.000049462 -0.002995547 14 6 0.000031208 0.001338473 -0.003399862 15 1 -0.000121911 0.000475893 -0.000368863 16 6 0.000030974 -0.001349421 -0.003401357 17 1 -0.000032436 0.000067808 -0.000597265 18 1 -0.000121749 -0.000477186 -0.000368484 19 1 -0.000032370 -0.000069049 -0.000596574 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013004 RMS 0.001397133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006469969 at pt 47 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 = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.34841 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.631242 0.000085 -0.142293 2 8 0 3.010365 0.000516 0.277035 3 8 0 1.356058 -0.001085 -1.561551 4 6 0 -2.935086 -0.698318 -0.346846 5 6 0 -1.819829 -1.415309 0.114543 6 6 0 -0.685444 -0.712738 0.504064 7 6 0 -1.820429 1.415053 0.113070 8 6 0 -2.935419 0.697091 -0.347472 9 1 0 -3.801440 -1.241829 -0.722666 10 1 0 -1.828240 -2.503241 0.116287 11 1 0 -1.829328 2.502982 0.113687 12 1 0 -3.802075 1.239841 -0.723696 13 6 0 -0.685670 0.713384 0.503147 14 6 0 0.682809 1.296023 0.663380 15 1 0 0.969701 1.444571 1.720075 16 6 0 0.683146 -1.294772 0.665427 17 1 0 0.789518 -2.293585 0.210183 18 1 0 0.969943 -1.441465 1.722412 19 1 0 0.788832 2.294095 0.206431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441463 0.000000 3 O 1.445690 2.473284 0.000000 4 C 4.623955 6.018803 4.513929 0.000000 5 C 3.738877 5.036044 3.859479 1.403836 0.000000 6 C 2.508571 3.770845 2.990141 2.405233 1.390023 7 C 3.739168 5.036305 3.860035 2.433171 2.830363 8 C 4.624101 6.018934 4.514223 1.395410 2.433153 9 H 5.602965 6.995964 5.370564 1.089593 2.158193 10 H 4.278029 5.450389 4.383570 2.167337 1.087966 11 H 4.278500 5.450839 4.384456 3.418057 3.918302 12 H 5.603210 6.996194 5.371055 2.156420 3.417860 13 C 2.508679 3.770939 2.990333 2.788416 2.443085 14 C 1.796688 2.691675 2.661967 4.252895 3.730381 15 H 2.447977 2.886515 3.606697 4.910347 4.305593 16 C 1.796651 2.691573 2.661929 3.804216 2.565714 17 H 2.468534 3.193670 2.952214 4.089967 2.754852 18 H 2.447960 2.886476 3.606687 4.481445 3.220055 19 H 2.468551 3.193853 2.952178 4.809181 4.535773 6 7 8 9 10 6 C 0.000000 7 C 2.443064 0.000000 8 C 2.788390 1.403841 0.000000 9 H 3.390315 3.417877 2.156427 0.000000 10 H 2.159226 3.918304 3.418047 2.487673 0.000000 11 H 3.435363 1.087965 2.167336 4.314200 5.006224 12 H 3.877286 2.158193 1.089594 2.481671 4.314193 13 C 1.426122 1.390028 2.405242 3.877306 3.435376 14 C 2.435696 2.565777 3.804223 5.335757 4.586839 15 H 2.978619 3.219964 4.481455 5.995625 5.097631 16 C 1.495942 3.730435 4.252940 4.694797 2.840601 17 H 2.181962 4.535995 4.809394 4.801384 2.627819 18 H 2.180762 4.305329 4.910162 5.365106 3.396592 19 H 3.362011 2.754937 4.089899 5.868269 5.465495 11 12 13 14 15 11 H 0.000000 12 H 2.487663 0.000000 13 C 2.159235 3.390322 0.000000 14 C 2.840730 4.694818 1.495953 0.000000 15 H 3.396363 5.365052 2.180780 1.104979 0.000000 16 C 4.586925 5.335835 2.435710 2.590796 2.949305 17 H 5.465777 5.868556 3.362123 3.619677 4.035598 18 H 5.097311 5.995415 2.978428 2.949209 2.886037 19 H 2.628117 4.801356 2.181936 1.102811 1.745143 16 17 18 19 16 C 0.000000 17 H 1.102809 0.000000 18 H 1.104983 1.745135 0.000000 19 H 3.619643 4.587682 4.035518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991792 0.7485679 0.6738365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9319660202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000378 -0.000001 -0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849469284360E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002393369 0.000002010 0.001763001 2 8 0.000032212 0.000010058 0.004638634 3 8 0.002393172 0.000004134 0.000618451 4 6 -0.001747836 0.000007967 0.002817550 5 6 -0.000476786 0.000032319 -0.000309335 6 6 0.000269923 -0.000045524 -0.002645720 7 6 -0.000468960 -0.000034139 -0.000316711 8 6 -0.001742929 -0.000002354 0.002812163 9 1 -0.000217199 0.000009557 0.000458026 10 1 -0.000035535 0.000002834 -0.000037630 11 1 -0.000034258 -0.000002994 -0.000038744 12 1 -0.000216455 -0.000008547 0.000457058 13 6 0.000271675 0.000036352 -0.002646294 14 6 -0.000068370 0.000999328 -0.002973912 15 1 -0.000112069 0.000370691 -0.000317167 16 6 -0.000068422 -0.001008822 -0.002976440 17 1 -0.000029859 0.000061065 -0.000493329 18 1 -0.000111902 -0.000371923 -0.000317054 19 1 -0.000029770 -0.000062012 -0.000492546 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638634 RMS 0.001287229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005931288 at pt 47 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 = 0.24400 NET REACTION COORDINATE UP TO THIS POINT = 6.59241 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.634695 0.000088 -0.140152 2 8 0 3.010479 0.000543 0.290159 3 8 0 1.364139 -0.001074 -1.560341 4 6 0 -2.941950 -0.698229 -0.336115 5 6 0 -1.821822 -1.415259 0.113460 6 6 0 -0.684657 -0.712828 0.494315 7 6 0 -1.822394 1.414997 0.111959 8 6 0 -2.942265 0.697023 -0.336762 9 1 0 -3.812351 -1.241796 -0.702373 10 1 0 -1.830007 -2.503208 0.114520 11 1 0 -1.831040 2.502942 0.111870 12 1 0 -3.812951 1.239848 -0.703445 13 6 0 -0.684877 0.713442 0.493396 14 6 0 0.682343 1.299287 0.652367 15 1 0 0.965162 1.460072 1.708244 16 6 0 0.682680 -1.298071 0.654403 17 1 0 0.788223 -2.292428 0.188497 18 1 0 0.965413 -1.457018 1.710585 19 1 0 0.787541 2.292894 0.184782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441509 0.000000 3 O 1.445731 2.476850 0.000000 4 C 4.633760 6.025937 4.530691 0.000000 5 C 3.743667 5.038537 3.866766 1.403901 0.000000 6 C 2.508025 3.768900 2.987603 2.405245 1.389822 7 C 3.743927 5.038759 3.867277 2.433085 2.830257 8 C 4.633890 6.026050 4.530960 1.395253 2.433070 9 H 5.615040 7.005679 5.391804 1.089590 2.158212 10 H 4.281999 5.452516 4.389579 2.167358 1.087980 11 H 4.282419 5.452898 4.390393 3.417940 3.918213 12 H 5.615260 7.005877 5.392255 2.156320 3.417824 13 C 2.508121 3.768977 2.987781 2.788420 2.443024 14 C 1.795265 2.690380 2.655533 4.254723 3.732295 15 H 2.448754 2.885223 3.602468 4.909501 4.310238 16 C 1.795234 2.690301 2.655499 3.805112 2.564933 17 H 2.465797 3.194757 2.939458 4.090340 2.754522 18 H 2.448740 2.885202 3.602460 4.475738 3.212667 19 H 2.465808 3.194906 2.939422 4.809081 4.534784 6 7 8 9 10 6 C 0.000000 7 C 2.443006 0.000000 8 C 2.788398 1.403905 0.000000 9 H 3.390330 3.417838 2.156326 0.000000 10 H 2.159059 3.918214 3.417931 2.487602 0.000000 11 H 3.435351 1.087979 2.167357 4.314122 5.006152 12 H 3.877343 2.158212 1.089591 2.481644 4.314116 13 C 1.426270 1.389827 2.405251 3.877359 3.435362 14 C 2.437678 2.564983 3.805113 5.338042 4.589134 15 H 2.986138 3.212574 4.475744 5.994648 5.104951 16 C 1.495910 3.732342 4.254766 4.695669 2.838561 17 H 2.181293 4.534995 4.809289 4.802370 2.627743 18 H 2.180794 4.309982 4.909325 5.356838 3.384717 19 H 3.361182 2.754591 4.090266 5.868568 5.464348 11 12 13 14 15 11 H 0.000000 12 H 2.487592 0.000000 13 C 2.159066 3.390336 0.000000 14 C 2.838665 4.695681 1.495920 0.000000 15 H 3.384485 5.356782 2.180812 1.104860 0.000000 16 C 4.589208 5.338115 2.437687 2.597358 2.966097 17 H 5.464612 5.868844 3.361286 3.623093 4.052431 18 H 5.104638 5.994446 2.985951 2.966003 2.917092 19 H 2.628004 4.802331 2.181268 1.103158 1.745302 16 17 18 19 16 C 0.000000 17 H 1.103156 0.000000 18 H 1.104864 1.745296 0.000000 19 H 3.623061 4.585324 4.052352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060217 0.7473530 0.6718151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8865659773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000400 -0.000001 -0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856210093007E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002344481 0.000001746 0.001226807 2 8 -0.000002045 0.000008477 0.004327627 3 8 0.003085630 0.000003446 0.000232817 4 6 -0.001739026 0.000003384 0.002695101 5 6 -0.000567526 0.000045083 -0.000258890 6 6 0.000107460 -0.000033766 -0.002377087 7 6 -0.000561013 -0.000046553 -0.000265780 8 6 -0.001734844 0.000001572 0.002689968 9 1 -0.000207123 0.000009040 0.000435336 10 1 -0.000041843 0.000003965 -0.000037782 11 1 -0.000040786 -0.000004107 -0.000038819 12 1 -0.000206504 -0.000008145 0.000434408 13 6 0.000108856 0.000026044 -0.002377575 14 6 -0.000141905 0.000744305 -0.002651363 15 1 -0.000103225 0.000291624 -0.000274961 16 6 -0.000141923 -0.000752598 -0.002654484 17 1 -0.000027856 0.000053134 -0.000415556 18 1 -0.000103061 -0.000292784 -0.000275029 19 1 -0.000027747 -0.000053867 -0.000414738 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327627 RMS 0.001216469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005220915 at pt 47 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 = 0.24407 NET REACTION COORDINATE UP TO THIS POINT = 6.83648 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.638256 0.000091 -0.138590 2 8 0 3.010472 0.000568 0.303240 3 8 0 1.374549 -0.001064 -1.560090 4 6 0 -2.949145 -0.698152 -0.325206 5 6 0 -1.824251 -1.415172 0.112540 6 6 0 -0.684385 -0.712885 0.484939 7 6 0 -1.824797 1.414904 0.111011 8 6 0 -2.949444 0.696966 -0.325873 9 1 0 -3.823455 -1.241789 -0.681907 10 1 0 -1.832165 -2.503138 0.112766 11 1 0 -1.833150 2.502866 0.110067 12 1 0 -3.824022 1.239878 -0.683021 13 6 0 -0.684600 0.713470 0.484017 14 6 0 0.681596 1.301886 0.641840 15 1 0 0.960616 1.473179 1.697018 16 6 0 0.681932 -1.300702 0.643862 17 1 0 0.786903 -2.291155 0.168916 18 1 0 0.960875 -1.470179 1.699357 19 1 0 0.786226 2.291583 0.165242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441593 0.000000 3 O 1.445753 2.479565 0.000000 4 C 4.643987 6.033256 4.550297 0.000000 5 C 3.748998 5.041352 3.876818 1.403967 0.000000 6 C 2.508343 3.767492 2.987983 2.405346 1.389670 7 C 3.749231 5.041540 3.877288 2.432992 2.830076 8 C 4.644104 6.033353 4.550545 1.395118 2.432980 9 H 5.627410 7.015449 5.415705 1.089585 2.158246 10 H 4.286392 5.454902 4.397936 2.167357 1.087995 11 H 4.286767 5.455225 4.398684 3.417810 3.918048 12 H 5.627607 7.015619 5.416118 2.156247 3.417790 13 C 2.508428 3.767555 2.988148 2.788491 2.442931 14 C 1.794141 2.689190 2.650728 4.256478 3.733876 15 H 2.449213 2.883247 3.599095 4.908187 4.313771 16 C 1.794115 2.689130 2.650694 3.806163 2.564442 17 H 2.463568 3.195981 2.929045 4.091438 2.754750 18 H 2.449202 2.883242 3.599086 4.470250 3.205923 19 H 2.463576 3.196102 2.929014 4.809579 4.534026 6 7 8 9 10 6 C 0.000000 7 C 2.442918 0.000000 8 C 2.788474 1.403971 0.000000 9 H 3.390432 3.417802 2.156252 0.000000 10 H 2.158916 3.918049 3.417803 2.487517 0.000000 11 H 3.435294 1.087995 2.167356 4.314044 5.006005 12 H 3.877465 2.158245 1.089585 2.481667 4.314040 13 C 1.426355 1.389673 2.405351 3.877477 3.435302 14 C 2.439226 2.564480 3.806159 5.340231 4.590983 15 H 2.992330 3.205829 4.470254 5.993135 5.110830 16 C 1.495864 3.733918 4.256520 4.696770 2.837006 17 H 2.180710 4.534225 4.809778 4.804213 2.628233 18 H 2.180639 4.313527 4.908021 5.349055 3.374219 19 H 3.360317 2.754805 4.091360 5.869543 5.463340 11 12 13 14 15 11 H 0.000000 12 H 2.487509 0.000000 13 C 2.158922 3.390436 0.000000 14 C 2.837090 4.696775 1.495872 0.000000 15 H 3.373988 5.348998 2.180657 1.104805 0.000000 16 C 4.591046 5.340299 2.439232 2.602590 2.980138 17 H 5.463586 5.869806 3.360414 3.625561 4.066384 18 H 5.110529 5.992944 2.992150 2.980048 2.943359 19 H 2.628462 4.804167 2.180685 1.103446 1.745433 16 17 18 19 16 C 0.000000 17 H 1.103444 0.000000 18 H 1.104809 1.745428 0.000000 19 H 3.625530 4.582739 4.066309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123605 0.7457987 0.6696753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8184117125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000413 -0.000001 -0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862555854357E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002265916 0.000001512 0.000826451 2 8 -0.000055089 0.000007154 0.004078821 3 8 0.003578300 0.000002999 -0.000039455 4 6 -0.001702173 -0.000000030 0.002580474 5 6 -0.000629754 0.000050547 -0.000200113 6 6 -0.000008415 -0.000024491 -0.002168684 7 6 -0.000624301 -0.000051745 -0.000206525 8 6 -0.001698602 0.000004422 0.002575666 9 1 -0.000196580 0.000008490 0.000413597 10 1 -0.000047139 0.000004480 -0.000033286 11 1 -0.000046258 -0.000004603 -0.000034249 12 1 -0.000196061 -0.000007693 0.000412725 13 6 -0.000007270 0.000017929 -0.002169142 14 6 -0.000194155 0.000560873 -0.002414507 15 1 -0.000095499 0.000234581 -0.000243005 16 6 -0.000194184 -0.000568180 -0.002417895 17 1 -0.000026757 0.000046232 -0.000359256 18 1 -0.000095345 -0.000235663 -0.000243177 19 1 -0.000026633 -0.000046814 -0.000358441 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078821 RMS 0.001169396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004580816 at pt 47 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 = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 7.08064 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.641842 0.000093 -0.137507 2 8 0 3.010286 0.000589 0.316214 3 8 0 1.386764 -0.001054 -1.560583 4 6 0 -2.956475 -0.698087 -0.314264 5 6 0 -1.827010 -1.415063 0.111832 6 6 0 -0.684517 -0.712914 0.475926 7 6 0 -1.827534 1.414791 0.110276 8 6 0 -2.956760 0.696918 -0.314952 9 1 0 -3.834514 -1.241798 -0.661546 10 1 0 -1.834663 -2.503046 0.111223 11 1 0 -1.835604 2.502768 0.108477 12 1 0 -3.835053 1.239921 -0.662703 13 6 0 -0.684729 0.713474 0.475003 14 6 0 0.680630 1.303964 0.631714 15 1 0 0.956128 1.484385 1.686295 16 6 0 0.680967 -1.302810 0.633721 17 1 0 0.785543 -2.289816 0.151019 18 1 0 0.956396 -1.481437 1.688629 19 1 0 0.784872 2.290211 0.147387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441702 0.000000 3 O 1.445756 2.481571 0.000000 4 C 4.654376 6.040521 4.571968 0.000000 5 C 3.754700 5.044331 3.889054 1.404031 0.000000 6 C 2.509308 3.766453 2.990706 2.405496 1.389557 7 C 3.754908 5.044490 3.889486 2.432898 2.829854 8 C 4.654481 6.040603 4.572195 1.395006 2.432888 9 H 5.639804 7.025015 5.441458 1.089578 2.158288 10 H 4.291113 5.457448 4.408230 2.167344 1.088010 11 H 4.291447 5.457720 4.408917 3.417680 3.917842 12 H 5.639980 7.025161 5.441836 2.156197 3.417760 13 C 2.509384 3.766504 2.990860 2.788598 2.442820 14 C 1.793240 2.688052 2.647237 4.258124 3.735191 15 H 2.449404 2.880684 3.596414 4.906515 4.316433 16 C 1.793218 2.688008 2.647204 3.807276 2.564160 17 H 2.461743 3.197300 2.920527 4.093017 2.755387 18 H 2.449396 2.880692 3.596405 4.464950 3.199694 19 H 2.461748 3.197396 2.920502 4.810481 4.533459 6 7 8 9 10 6 C 0.000000 7 C 2.442809 0.000000 8 C 2.788584 1.404034 0.000000 9 H 3.390581 3.417769 2.156201 0.000000 10 H 2.158799 3.917843 3.417675 2.487433 0.000000 11 H 3.435205 1.088009 2.167343 4.313972 5.005815 12 H 3.877617 2.158288 1.089578 2.481720 4.313969 13 C 1.426388 1.389560 2.405500 3.877626 3.435212 14 C 2.440430 2.564190 3.807269 5.342281 4.592487 15 H 2.997472 3.199603 4.464952 5.991218 5.115562 16 C 1.495802 3.735228 4.258163 4.697980 2.835836 17 H 2.180197 4.533645 4.810670 4.806613 2.629168 18 H 2.180338 4.316202 4.906359 5.341682 3.364803 19 H 3.359435 2.755431 4.092939 5.870962 5.462470 11 12 13 14 15 11 H 0.000000 12 H 2.487427 0.000000 13 C 2.158804 3.390585 0.000000 14 C 2.835903 4.697980 1.495808 0.000000 15 H 3.364578 5.341626 2.180355 1.104804 0.000000 16 C 4.592542 5.342343 2.440433 2.606775 2.992003 17 H 5.462699 5.871209 3.359525 3.627303 4.078084 18 H 5.115275 5.991038 2.997301 2.991918 2.965824 19 H 2.629370 4.806564 2.180174 1.103686 1.745544 16 17 18 19 16 C 0.000000 17 H 1.103684 0.000000 18 H 1.104807 1.745540 0.000000 19 H 3.627274 4.580029 4.078012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182125 0.7440091 0.6674748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7337796160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000418 -0.000001 -0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868619891100E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.20D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002176064 0.000001305 0.000531693 2 8 -0.000116177 0.000006062 0.003881192 3 8 0.003906002 0.000002721 -0.000222748 4 6 -0.001648351 -0.000002526 0.002474338 5 6 -0.000668584 0.000052305 -0.000141545 6 6 -0.000089022 -0.000017300 -0.002003805 7 6 -0.000663983 -0.000053287 -0.000147492 8 6 -0.001645290 0.000006450 0.002469882 9 1 -0.000186099 0.000007912 0.000393268 10 1 -0.000051078 0.000004632 -0.000026823 11 1 -0.000050339 -0.000004738 -0.000027717 12 1 -0.000185664 -0.000007197 0.000392461 13 6 -0.000088063 0.000011654 -0.002004253 14 6 -0.000229632 0.000432866 -0.002243294 15 1 -0.000088769 0.000194592 -0.000220129 16 6 -0.000229684 -0.000439377 -0.002246716 17 1 -0.000026422 0.000041165 -0.000319373 18 1 -0.000088624 -0.000195592 -0.000220352 19 1 -0.000026289 -0.000041646 -0.000318586 ------------------------------------------------------------------- Cartesian Forces: Max 0.003906002 RMS 0.001134621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004114971 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 7.32487 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.645404 0.000095 -0.136801 2 8 0 3.009889 0.000608 0.329079 3 8 0 1.400314 -0.001046 -1.561615 4 6 0 -2.963813 -0.698033 -0.303370 5 6 0 -1.830008 -1.414943 0.111348 6 6 0 -0.684954 -0.712921 0.467242 7 6 0 -1.830513 1.414667 0.109766 8 6 0 -2.964086 0.696881 -0.304077 9 1 0 -3.845387 -1.241818 -0.641435 10 1 0 -1.837431 -2.502941 0.109983 11 1 0 -1.838335 2.502659 0.107190 12 1 0 -3.845900 1.239973 -0.642632 13 6 0 -0.685162 0.713457 0.466317 14 6 0 0.679503 1.305658 0.621880 15 1 0 0.951741 1.494196 1.675928 16 6 0 0.679839 -1.304531 0.623871 17 1 0 0.784127 -2.288432 0.134348 18 1 0 0.952017 -1.491298 1.678253 19 1 0 0.783462 2.288799 0.130757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441827 0.000000 3 O 1.445741 2.483035 0.000000 4 C 4.664762 6.047579 4.595060 0.000000 5 C 3.760638 5.047356 3.902934 1.404088 0.000000 6 C 2.510742 3.765645 2.995225 2.405673 1.389477 7 C 3.760825 5.047490 3.903332 2.432807 2.829610 8 C 4.664856 6.047649 4.595268 1.394913 2.432799 9 H 5.652061 7.034226 5.468421 1.089571 2.158335 10 H 4.296071 5.460062 4.420036 2.167323 1.088024 11 H 4.296370 5.460291 4.420667 3.417555 3.917613 12 H 5.652219 7.034351 5.468768 2.156164 3.417731 13 C 2.510811 3.765686 2.995369 2.788722 2.442696 14 C 1.792500 2.686929 2.644748 4.259649 3.736303 15 H 2.449386 2.877635 3.594253 4.904594 4.318464 16 C 1.792481 2.686899 2.644714 3.808387 2.564021 17 H 2.460219 3.198694 2.913437 4.094877 2.756304 18 H 2.449379 2.877654 3.594242 4.459800 3.193851 19 H 2.460223 3.198770 2.913421 4.811621 4.533025 6 7 8 9 10 6 C 0.000000 7 C 2.442687 0.000000 8 C 2.788712 1.404091 0.000000 9 H 3.390758 3.417738 2.156167 0.000000 10 H 2.158706 3.917614 3.417551 2.487358 0.000000 11 H 3.435095 1.088023 2.167323 4.313908 5.005601 12 H 3.877782 2.158334 1.089571 2.481791 4.313906 13 C 1.426378 1.389479 2.405676 3.877788 3.435100 14 C 2.441375 2.564044 3.808378 5.344177 4.593737 15 H 3.001842 3.193763 4.459801 5.989022 5.119450 16 C 1.495726 3.736336 4.259686 4.699213 2.834945 17 H 2.179737 4.533198 4.811799 4.809329 2.630432 18 H 2.179929 4.318246 4.904448 5.334630 3.356175 19 H 3.358540 2.756340 4.094802 5.872630 5.461711 11 12 13 14 15 11 H 0.000000 12 H 2.487353 0.000000 13 C 2.158709 3.390760 0.000000 14 C 2.835000 4.699210 1.495731 0.000000 15 H 3.355959 5.334576 2.179945 1.104843 0.000000 16 C 4.593784 5.344234 2.441377 2.610190 3.002270 17 H 5.461923 5.872860 3.358623 3.628514 4.088134 18 H 5.119179 5.988852 3.001680 3.002191 2.985495 19 H 2.630611 4.809279 2.179716 1.103891 1.745642 16 17 18 19 16 C 0.000000 17 H 1.103889 0.000000 18 H 1.104846 1.745639 0.000000 19 H 3.628487 4.577233 4.088066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236290 0.7420681 0.6652536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6378869806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000419 -0.000001 -0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874466429018E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002083451 0.000001129 0.000316718 2 8 -0.000179591 0.000005159 0.003721455 3 8 0.004107263 0.000002549 -0.000339862 4 6 -0.001585065 -0.000004376 0.002376580 5 6 -0.000689272 0.000052398 -0.000087834 6 6 -0.000143978 -0.000011810 -0.001870044 7 6 -0.000685364 -0.000053215 -0.000093341 8 6 -0.001582433 0.000007924 0.002372482 9 1 -0.000175884 0.000007353 0.000374563 10 1 -0.000053674 0.000004610 -0.000019987 11 1 -0.000053051 -0.000004699 -0.000020815 12 1 -0.000175516 -0.000006709 0.000373823 13 6 -0.000143156 0.000006882 -0.001870489 14 6 -0.000252532 0.000345279 -0.002119498 15 1 -0.000082840 0.000167082 -0.000204288 16 6 -0.000252607 -0.000351138 -0.002122806 17 1 -0.000026590 0.000037828 -0.000291436 18 1 -0.000082704 -0.000168005 -0.000204528 19 1 -0.000026457 -0.000038242 -0.000290694 ------------------------------------------------------------------- Cartesian Forces: Max 0.004107263 RMS 0.001105405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 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 71 Maximum DWI gradient std dev = 0.003813481 at pt 71 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.56915 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.648919 0.000097 -0.136384 2 8 0 3.009266 0.000625 0.341857 3 8 0 1.414832 -0.001037 -1.563019 4 6 0 -2.971080 -0.697987 -0.292557 5 6 0 -1.833171 -1.414817 0.111080 6 6 0 -0.685614 -0.712909 0.458843 7 6 0 -1.833658 1.414537 0.109474 8 6 0 -2.971342 0.696851 -0.293282 9 1 0 -3.856000 -1.241844 -0.621626 10 1 0 -1.840404 -2.502828 0.109070 11 1 0 -1.841275 2.502542 0.106233 12 1 0 -3.856490 1.240029 -0.622860 13 6 0 -0.685818 0.713424 0.457915 14 6 0 0.678256 1.307081 0.612228 15 1 0 0.947474 1.503041 1.665771 16 6 0 0.678592 -1.305980 0.614205 17 1 0 0.782644 -2.287009 0.118499 18 1 0 0.947758 -1.500191 1.668087 19 1 0 0.781986 2.287349 0.114949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441964 0.000000 3 O 1.445713 2.484104 0.000000 4 C 4.675051 6.054343 4.619095 0.000000 5 C 3.766718 5.050339 3.918023 1.404138 0.000000 6 C 2.512512 3.764964 3.001093 2.405863 1.389425 7 C 3.766885 5.050451 3.918388 2.432718 2.829354 8 C 4.675135 6.054403 4.619286 1.394839 2.432711 9 H 5.664098 7.043004 5.496135 1.089564 2.158383 10 H 4.301192 5.462669 4.432990 2.167298 1.088037 11 H 4.301458 5.462861 4.433570 3.417437 3.917370 12 H 5.664240 7.043110 5.496451 2.156144 3.417703 13 C 2.512573 3.764996 3.001227 2.788855 2.442564 14 C 1.791874 2.685802 2.642994 4.261055 3.737264 15 H 2.449210 2.874193 3.592459 4.902514 4.320063 16 C 1.791858 2.685783 2.642959 3.809459 2.563968 17 H 2.458912 3.200156 2.907375 4.096877 2.757401 18 H 2.449205 2.874221 3.592446 4.454767 3.188280 19 H 2.458915 3.200214 2.907367 4.812878 4.532670 6 7 8 9 10 6 C 0.000000 7 C 2.442558 0.000000 8 C 2.788847 1.404140 0.000000 9 H 3.390948 3.417709 2.156147 0.000000 10 H 2.158632 3.917371 3.417434 2.487293 0.000000 11 H 3.434968 1.088036 2.167298 4.313852 5.005370 12 H 3.877950 2.158382 1.089564 2.481873 4.313850 13 C 1.426333 1.389427 2.405866 3.877955 3.434972 14 C 2.442136 2.563986 3.809448 5.345923 4.594804 15 H 3.005676 3.188196 4.454767 5.986647 5.122750 16 C 1.495637 3.737294 4.261089 4.700417 2.834245 17 H 2.179313 4.532831 4.813044 4.812190 2.631928 18 H 2.179447 4.319860 4.902378 5.327816 3.348083 19 H 3.357627 2.757431 4.096804 5.874407 5.461022 11 12 13 14 15 11 H 0.000000 12 H 2.487289 0.000000 13 C 2.158635 3.390950 0.000000 14 C 2.834289 4.700411 1.495641 0.000000 15 H 3.347878 5.327765 2.179462 1.104912 0.000000 16 C 4.594845 5.345976 2.442137 2.613062 3.011426 17 H 5.461217 5.874621 3.357704 3.629345 4.097035 18 H 5.122496 5.986488 3.005525 3.011353 3.003233 19 H 2.632087 4.812141 2.179293 1.104071 1.745731 16 17 18 19 16 C 0.000000 17 H 1.104069 0.000000 18 H 1.104914 1.745728 0.000000 19 H 3.629320 4.574359 4.096972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286706 0.7400370 0.6630374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5346793885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000416 -0.000001 -0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880130202792E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001991668 0.000000983 0.000160814 2 8 -0.000242322 0.000004414 0.003588012 3 8 0.004215777 0.000002435 -0.000409333 4 6 -0.001517134 -0.000005756 0.002286579 5 6 -0.000696367 0.000051828 -0.000040931 6 6 -0.000180682 -0.000007674 -0.001758691 7 6 -0.000693028 -0.000052510 -0.000046018 8 6 -0.001514860 0.000008997 0.002282818 9 1 -0.000166009 0.000006850 0.000357483 10 1 -0.000055107 0.000004516 -0.000013593 11 1 -0.000054576 -0.000004590 -0.000014359 12 1 -0.000165696 -0.000006263 0.000356806 13 6 -0.000179968 0.000003314 -0.001759139 14 6 -0.000266352 0.000286046 -0.002028536 15 1 -0.000077555 0.000148383 -0.000193469 16 6 -0.000266438 -0.000291373 -0.002031643 17 1 -0.000027026 0.000035811 -0.000271893 18 1 -0.000077427 -0.000149232 -0.000193705 19 1 -0.000026896 -0.000036179 -0.000271203 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215777 RMS 0.001078332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 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 72 Maximum DWI gradient std dev = 0.003629967 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81345 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.652374 0.000099 -0.136188 2 8 0 3.008407 0.000639 0.354575 3 8 0 1.430046 -0.001028 -1.564664 4 6 0 -2.978233 -0.697950 -0.281833 5 6 0 -1.836442 -1.414686 0.111008 6 6 0 -0.686437 -0.712882 0.450682 7 6 0 -1.836914 1.414403 0.109378 8 6 0 -2.978485 0.696829 -0.282575 9 1 0 -3.866321 -1.241874 -0.602117 10 1 0 -1.843524 -2.502709 0.108470 11 1 0 -1.844367 2.502419 0.105592 12 1 0 -3.866790 1.240087 -0.603387 13 6 0 -0.686638 0.713378 0.449753 14 6 0 0.676924 1.308321 0.602673 15 1 0 0.943336 1.511255 1.655703 16 6 0 0.677259 -1.307244 0.604635 17 1 0 0.781086 -2.285541 0.103155 18 1 0 0.943628 -1.508451 1.658010 19 1 0 0.780435 2.285857 0.099644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442108 0.000000 3 O 1.445675 2.484895 0.000000 4 C 4.685190 6.060767 4.643736 0.000000 5 C 3.772871 5.053220 3.933987 1.404180 0.000000 6 C 2.514516 3.764335 3.007966 2.406061 1.389395 7 C 3.773021 5.053314 3.934322 2.432630 2.829090 8 C 4.685266 6.060818 4.643911 1.394779 2.432625 9 H 5.675877 7.051311 5.524283 1.089558 2.158430 10 H 4.306415 5.465213 4.446802 2.167269 1.088049 11 H 4.306653 5.465374 4.447335 3.417326 3.917117 12 H 5.676004 7.051401 5.524573 2.156135 3.417674 13 C 2.514572 3.764361 3.008090 2.788991 2.442428 14 C 1.791330 2.684659 2.641768 4.262352 3.738116 15 H 2.448918 2.870437 3.590913 4.900340 4.321386 16 C 1.791316 2.684648 2.641732 3.810471 2.563963 17 H 2.457758 3.201685 2.902028 4.098920 2.758605 18 H 2.448916 2.870471 3.590898 4.449820 3.182891 19 H 2.457760 3.201729 2.902027 4.814168 4.532350 6 7 8 9 10 6 C 0.000000 7 C 2.442422 0.000000 8 C 2.788985 1.404181 0.000000 9 H 3.391148 3.417679 2.156137 0.000000 10 H 2.158574 3.917118 3.417323 2.487237 0.000000 11 H 3.434829 1.088049 2.167269 4.313802 5.005130 12 H 3.878118 2.158430 1.089558 2.481962 4.313800 13 C 1.426260 1.389397 2.406063 3.878121 3.434833 14 C 2.442768 2.563976 3.810460 5.347531 4.595742 15 H 3.009156 3.182812 4.449820 5.984169 5.125664 16 C 1.495538 3.738142 4.262384 4.701558 2.833667 17 H 2.178911 4.532499 4.814322 4.815085 2.633585 18 H 2.178918 4.321198 4.900214 5.321170 3.340335 19 H 3.356692 2.758631 4.098852 5.876198 5.460367 11 12 13 14 15 11 H 0.000000 12 H 2.487234 0.000000 13 C 2.158576 3.391149 0.000000 14 C 2.833703 4.701551 1.495542 0.000000 15 H 3.340141 5.321122 2.178931 1.105002 0.000000 16 C 4.595778 5.347579 2.442769 2.615565 3.019847 17 H 5.460547 5.876395 3.356763 3.629905 4.105166 18 H 5.125427 5.984021 3.009016 3.019779 3.019707 19 H 2.633728 4.815038 2.178892 1.104233 1.745814 16 17 18 19 16 C 0.000000 17 H 1.104231 0.000000 18 H 1.105004 1.745812 0.000000 19 H 3.629881 4.571399 4.105108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333934 0.7379588 0.6608418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4270007919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000412 -0.000001 -0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885629876813E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001902219 0.000000856 0.000048178 2 8 -0.000302886 0.000003799 0.003472002 3 8 0.004257979 0.000002355 -0.000445129 4 6 -0.001447505 -0.000006843 0.002203435 5 6 -0.000693569 0.000051022 -0.000001254 6 6 -0.000204564 -0.000004577 -0.001663750 7 6 -0.000690697 -0.000051597 -0.000005947 8 6 -0.001445537 0.000009833 0.002199993 9 1 -0.000156526 0.000006413 0.000341925 10 1 -0.000055595 0.000004408 -0.000007974 11 1 -0.000055142 -0.000004469 -0.000008682 12 1 -0.000156258 -0.000005872 0.000341310 13 6 -0.000203941 0.000000674 -0.001664194 14 6 -0.000273706 0.000246267 -0.001959592 15 1 -0.000072788 0.000135716 -0.000186069 16 6 -0.000273797 -0.000251151 -0.001962452 17 1 -0.000027572 0.000034734 -0.000258071 18 1 -0.000072667 -0.000136497 -0.000186289 19 1 -0.000027448 -0.000035070 -0.000257439 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257979 RMS 0.001051880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 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 73 Maximum DWI gradient std dev = 0.003528605 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.05776 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.655764 0.000100 -0.136159 2 8 0 3.007310 0.000652 0.367257 3 8 0 1.445762 -0.001020 -1.566455 4 6 0 -2.985247 -0.697919 -0.271193 5 6 0 -1.839780 -1.414552 0.111109 6 6 0 -0.687378 -0.712844 0.442721 7 6 0 -1.840238 1.414266 0.109458 8 6 0 -2.985491 0.696812 -0.271952 9 1 0 -3.876341 -1.241907 -0.582886 10 1 0 -1.846746 -2.502587 0.108156 11 1 0 -1.847563 2.502294 0.105238 12 1 0 -3.876792 1.240147 -0.584189 13 6 0 -0.687577 0.713322 0.441789 14 6 0 0.675530 1.309439 0.593148 15 1 0 0.939326 1.519082 1.645632 16 6 0 0.675865 -1.308385 0.595097 17 1 0 0.779452 -2.284022 0.088084 18 1 0 0.939626 -1.516322 1.647930 19 1 0 0.778808 2.284316 0.084609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442257 0.000000 3 O 1.445631 2.485493 0.000000 4 C 4.695151 6.066825 4.668749 0.000000 5 C 3.779048 5.055956 3.950580 1.404213 0.000000 6 C 2.516685 3.763707 3.015588 2.406263 1.389385 7 C 3.779183 5.056035 3.950888 2.432544 2.828819 8 C 4.695220 6.066868 4.668909 1.394732 2.432540 9 H 5.687383 7.059134 5.552656 1.089552 2.158476 10 H 4.311694 5.467650 4.461252 2.167237 1.088061 11 H 4.311907 5.467784 4.461741 3.417220 3.916858 12 H 5.687497 7.059211 5.552921 2.156135 3.417643 13 C 2.516735 3.763727 3.015703 2.789128 2.442288 14 C 1.790842 2.683495 2.640918 4.263551 3.738887 15 H 2.448544 2.866431 3.589525 4.898121 4.322546 16 C 1.790830 2.683492 2.640881 3.811413 2.563978 17 H 2.456710 3.203284 2.897165 4.100947 2.759870 18 H 2.448543 2.866470 3.589510 4.444935 3.177620 19 H 2.456711 3.203316 2.897171 4.815437 4.532033 6 7 8 9 10 6 C 0.000000 7 C 2.442284 0.000000 8 C 2.789123 1.404214 0.000000 9 H 3.391351 3.417647 2.156137 0.000000 10 H 2.158529 3.916859 3.417217 2.487189 0.000000 11 H 3.434681 1.088060 2.167237 4.313756 5.004882 12 H 3.878283 2.158476 1.089552 2.482054 4.313755 13 C 1.426166 1.389387 2.406264 3.878285 3.434684 14 C 2.443312 2.563988 3.811402 5.349014 4.596590 15 H 3.012417 3.177546 4.444935 5.981639 5.128338 16 C 1.495433 3.738911 4.263580 4.702621 2.833160 17 H 2.178522 4.532171 4.815578 4.817948 2.635354 18 H 2.178359 4.322370 4.898004 5.314638 3.332790 19 H 3.355728 2.759892 4.100883 5.877942 5.459718 11 12 13 14 15 11 H 0.000000 12 H 2.487186 0.000000 13 C 2.158531 3.391353 0.000000 14 C 2.833189 4.702613 1.495435 0.000000 15 H 3.332608 5.314594 2.178371 1.105107 0.000000 16 C 4.596621 5.349058 2.443313 2.617825 3.027806 17 H 5.459884 5.878123 3.355794 3.630269 4.112799 18 H 5.128118 5.981501 3.012287 3.027744 3.035404 19 H 2.635482 4.817903 2.178505 1.104384 1.745893 16 17 18 19 16 C 0.000000 17 H 1.104382 0.000000 18 H 1.105108 1.745892 0.000000 19 H 3.630248 4.568339 4.112746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378444 0.7358632 0.6586767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3168574256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000407 0.000000 -0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890975827394E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001815622 0.000000749 -0.000033012 2 8 -0.000360403 0.000003289 0.003367210 3 8 0.004253471 0.000002286 -0.000457430 4 6 -0.001378035 -0.000007701 0.002126222 5 6 -0.000683665 0.000050149 0.000031608 6 6 -0.000219471 -0.000002291 -0.001581072 7 6 -0.000681192 -0.000050634 0.000027288 8 6 -0.001376325 0.000010486 0.002123077 9 1 -0.000147450 0.000006045 0.000327711 10 1 -0.000055353 0.000004301 -0.000003231 11 1 -0.000054965 -0.000004351 -0.000003882 12 1 -0.000147222 -0.000005544 0.000327152 13 6 -0.000218924 -0.000001239 -0.001581512 14 6 -0.000276536 0.000219554 -0.001904982 15 1 -0.000068467 0.000127101 -0.000180921 16 6 -0.000276629 -0.000224066 -0.001907580 17 1 -0.000028110 0.000034295 -0.000248052 18 1 -0.000068353 -0.000127820 -0.000181118 19 1 -0.000027994 -0.000034610 -0.000247476 ------------------------------------------------------------------- Cartesian Forces: Max 0.004253471 RMS 0.001025476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483583 at pt 71 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 8.30208 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.659086 0.000102 -0.136257 2 8 0 3.005974 0.000664 0.379918 3 8 0 1.461841 -0.001011 -1.568321 4 6 0 -2.992111 -0.697894 -0.260628 5 6 0 -1.843153 -1.414416 0.111362 6 6 0 -0.688405 -0.712797 0.434927 7 6 0 -1.843599 1.414128 0.109690 8 6 0 -2.992346 0.696801 -0.261402 9 1 0 -3.886063 -1.241941 -0.563900 10 1 0 -1.850032 -2.502461 0.108092 11 1 0 -1.850827 2.502166 0.105136 12 1 0 -3.886498 1.240206 -0.565235 13 6 0 -0.688602 0.713258 0.433993 14 6 0 0.674091 1.310480 0.583608 15 1 0 0.935439 1.526695 1.635493 16 6 0 0.674425 -1.309449 0.585543 17 1 0 0.777743 -2.282446 0.073120 18 1 0 0.935746 -1.523975 1.637783 19 1 0 0.777104 2.282717 0.069679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442409 0.000000 3 O 1.445584 2.485957 0.000000 4 C 4.704923 6.072504 4.693974 0.000000 5 C 3.785216 5.058519 3.967623 1.404238 0.000000 6 C 2.518966 3.763043 3.023772 2.406466 1.389391 7 C 3.785336 5.058583 3.967905 2.432458 2.828544 8 C 4.704984 6.072540 4.694120 1.394695 2.432454 9 H 5.698616 7.066473 5.581115 1.089546 2.158520 10 H 4.316994 5.469947 4.476172 2.167201 1.088072 11 H 4.317185 5.470058 4.476620 3.417118 3.916594 12 H 5.698718 7.066537 5.581356 2.156142 3.417611 13 C 2.519011 3.763058 3.023879 2.789265 2.442146 14 C 1.790395 2.682310 2.640333 4.264661 3.739598 15 H 2.448112 2.862229 3.588232 4.895888 4.323619 16 C 1.790384 2.682312 2.640296 3.812282 2.563994 17 H 2.455734 3.204954 2.892622 4.102924 2.761165 18 H 2.448111 2.862271 3.588216 4.440094 3.172419 19 H 2.455736 3.204977 2.892633 4.816651 4.531697 6 7 8 9 10 6 C 0.000000 7 C 2.442143 0.000000 8 C 2.789262 1.404239 0.000000 9 H 3.391558 3.417614 2.156143 0.000000 10 H 2.158495 3.916595 3.417116 2.487148 0.000000 11 H 3.434526 1.088072 2.167201 4.313714 5.004628 12 H 3.878446 2.158519 1.089547 2.482148 4.313713 13 C 1.426055 1.389392 2.406467 3.878447 3.434528 14 C 2.443798 2.564002 3.812270 5.350386 4.597373 15 H 3.015552 3.172350 4.440094 5.979093 5.130878 16 C 1.495321 3.739619 4.264688 4.703597 2.832688 17 H 2.178139 4.531824 4.816781 4.820739 2.637201 18 H 2.177784 4.323457 4.895780 5.308182 3.325350 19 H 3.354732 2.761184 4.102865 5.879606 5.459053 11 12 13 14 15 11 H 0.000000 12 H 2.487146 0.000000 13 C 2.158496 3.391559 0.000000 14 C 2.832712 4.703589 1.495323 0.000000 15 H 3.325179 5.308141 2.177795 1.105222 0.000000 16 C 4.597401 5.350425 2.443799 2.619930 3.035495 17 H 5.459204 5.879772 3.354793 3.630490 4.120125 18 H 5.130673 5.978965 3.015432 3.035439 3.050671 19 H 2.637316 4.820698 2.178123 1.104527 1.745971 16 17 18 19 16 C 0.000000 17 H 1.104525 0.000000 18 H 1.105223 1.745970 0.000000 19 H 3.630471 4.565165 4.120076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420613 0.7337702 0.6565479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2056504839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000401 0.000000 -0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896174261438E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001732075 0.000000656 -0.000091369 2 8 -0.000414430 0.000002868 0.003269432 3 8 0.004216379 0.000002219 -0.000453503 4 6 -0.001309826 -0.000008384 0.002054048 5 6 -0.000668776 0.000049265 0.000058398 6 6 -0.000228111 -0.000000627 -0.001507751 7 6 -0.000666637 -0.000049672 0.000054430 8 6 -0.001308338 0.000010997 0.002051175 9 1 -0.000138792 0.000005738 0.000314663 10 1 -0.000054565 0.000004201 0.000000675 11 1 -0.000054230 -0.000004243 0.000000076 12 1 -0.000138596 -0.000005270 0.000314154 13 6 -0.000227629 -0.000002595 -0.001508186 14 6 -0.000276213 0.000201479 -0.001859423 15 1 -0.000064538 0.000121144 -0.000177217 16 6 -0.000276299 -0.000205673 -0.001861759 17 1 -0.000028575 0.000034285 -0.000240487 18 1 -0.000064431 -0.000121806 -0.000177390 19 1 -0.000028467 -0.000034584 -0.000239965 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216379 RMS 0.000998974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479304 at pt 71 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 8.54640 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662341 0.000103 -0.136452 2 8 0 3.004401 0.000675 0.392568 3 8 0 1.478184 -0.001003 -1.570210 4 6 0 -2.998817 -0.697874 -0.250127 5 6 0 -1.846539 -1.414278 0.111746 6 6 0 -0.689495 -0.712742 0.427272 7 6 0 -1.846974 1.413988 0.110053 8 6 0 -2.999046 0.696793 -0.250915 9 1 0 -3.895493 -1.241976 -0.545128 10 1 0 -1.853354 -2.502334 0.108243 11 1 0 -1.854128 2.502036 0.105252 12 1 0 -3.895914 1.240266 -0.546491 13 6 0 -0.689689 0.713187 0.426336 14 6 0 0.672619 1.311475 0.574020 15 1 0 0.931668 1.534211 1.625241 16 6 0 0.672953 -1.310464 0.575944 17 1 0 0.775961 -2.280805 0.058152 18 1 0 0.931982 -1.531531 1.627523 19 1 0 0.775328 2.281055 0.054743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442563 0.000000 3 O 1.445537 2.486330 0.000000 4 C 4.714498 6.077800 4.719300 0.000000 5 C 3.791348 5.060886 3.984985 1.404255 0.000000 6 C 2.521322 3.762318 3.032382 2.406670 1.389410 7 C 3.791455 5.060940 3.985243 2.432371 2.828266 8 C 4.714553 6.077831 4.719433 1.394667 2.432368 9 H 5.709580 7.073330 5.609565 1.089541 2.158561 10 H 4.322288 5.472081 4.491437 2.167162 1.088083 11 H 4.322459 5.472172 4.491846 3.417020 3.916326 12 H 5.709671 7.073384 5.609784 2.156154 3.417575 13 C 2.521363 3.762329 3.032481 2.789403 2.442002 14 C 1.789977 2.681106 2.639934 4.265693 3.740265 15 H 2.447638 2.857872 3.586986 4.893661 4.324660 16 C 1.789968 2.681112 2.639898 3.813077 2.564000 17 H 2.454808 3.206701 2.888283 4.104833 2.762471 18 H 2.447639 2.857916 3.586969 4.435284 3.167256 19 H 2.454810 3.206716 2.888298 4.817794 4.531327 6 7 8 9 10 6 C 0.000000 7 C 2.442000 0.000000 8 C 2.789400 1.404256 0.000000 9 H 3.391766 3.417577 2.156155 0.000000 10 H 2.158468 3.916327 3.417019 2.487112 0.000000 11 H 3.434365 1.088082 2.167162 4.313675 5.004370 12 H 3.878605 2.158560 1.089541 2.482243 4.313674 13 C 1.425930 1.389411 2.406671 3.878606 3.434366 14 C 2.444247 2.564005 3.813066 5.351658 4.598110 15 H 3.018625 3.167191 4.435284 5.976554 5.133354 16 C 1.495205 3.740284 4.265718 4.704486 2.832229 17 H 2.177758 4.531443 4.817913 4.823442 2.639105 18 H 2.177202 4.324511 4.893561 5.301771 3.317946 19 H 3.353700 2.762487 4.104779 5.881170 5.458355 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 C 2.158470 3.391766 0.000000 14 C 2.832248 4.704477 1.495206 0.000000 15 H 3.317787 5.301733 2.177212 1.105343 0.000000 16 C 4.598135 5.351694 2.444246 2.621939 3.043047 17 H 5.458494 5.881322 3.353756 3.630602 4.127270 18 H 5.133165 5.976435 3.018515 3.042995 3.065742 19 H 2.639209 4.823404 2.177744 1.104665 1.746048 16 17 18 19 16 C 0.000000 17 H 1.104663 0.000000 18 H 1.105345 1.746047 0.000000 19 H 3.630584 4.561862 4.127226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460735 0.7316934 0.6544588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0943544618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000394 0.000000 -0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901229302700E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001651629 0.000000578 -0.000133149 2 8 -0.000464755 0.000002519 0.003175945 3 8 0.004156721 0.000002150 -0.000438485 4 6 -0.001243512 -0.000008941 0.001986125 5 6 -0.000650482 0.000048379 0.000079957 6 6 -0.000232373 0.000000572 -0.001441709 7 6 -0.000648633 -0.000048725 0.000076319 8 6 -0.001242217 0.000011413 0.001983508 9 1 -0.000130544 0.000005484 0.000302602 10 1 -0.000053378 0.000004109 0.000003831 11 1 -0.000053090 -0.000004142 0.000003281 12 1 -0.000130376 -0.000005044 0.000302142 13 6 -0.000231943 -0.000003533 -0.001442134 14 6 -0.000273696 0.000189021 -0.001819369 15 1 -0.000060956 0.000116887 -0.000174411 16 6 -0.000273776 -0.000192941 -0.001821454 17 1 -0.000028932 0.000034558 -0.000234456 18 1 -0.000060855 -0.000117498 -0.000174558 19 1 -0.000028832 -0.000034846 -0.000233984 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156721 RMS 0.000972402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506186 at pt 71 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 8.79073 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.665529 0.000104 -0.136722 2 8 0 3.002592 0.000684 0.405213 3 8 0 1.494722 -0.000995 -1.572084 4 6 0 -3.005365 -0.697857 -0.239679 5 6 0 -1.849920 -1.414138 0.112242 6 6 0 -0.690631 -0.712681 0.419736 7 6 0 -1.850346 1.413846 0.110531 8 6 0 -3.005587 0.696790 -0.240481 9 1 0 -3.904642 -1.242012 -0.526537 10 1 0 -1.856688 -2.502204 0.108578 11 1 0 -1.857445 2.501905 0.105553 12 1 0 -3.905050 1.240326 -0.527928 13 6 0 -0.690824 0.713112 0.418797 14 6 0 0.671123 1.312442 0.564365 15 1 0 0.928005 1.541709 1.614846 16 6 0 0.671456 -1.311451 0.566278 17 1 0 0.774111 -2.279095 0.043107 18 1 0 0.928326 -1.539066 1.617123 19 1 0 0.773484 2.279324 0.039727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442717 0.000000 3 O 1.445490 2.486641 0.000000 4 C 4.723876 6.082713 4.744650 0.000000 5 C 3.797427 5.063046 4.002569 1.404265 0.000000 6 C 2.523727 3.761515 3.041317 2.406874 1.389441 7 C 3.797523 5.063089 4.002805 2.432284 2.827985 8 C 4.723925 6.082738 4.744771 1.394647 2.432282 9 H 5.720281 7.079713 5.637945 1.089537 2.158599 10 H 4.327555 5.474034 4.506952 2.167120 1.088093 11 H 4.327707 5.474108 4.507327 3.416926 3.916056 12 H 5.720362 7.079759 5.638144 2.156171 3.417536 13 C 2.523763 3.761523 3.041408 2.789539 2.441859 14 C 1.789580 2.679886 2.639667 4.266656 3.740897 15 H 2.447137 2.853398 3.585753 4.891454 4.325705 16 C 1.789572 2.679895 2.639632 3.813801 2.563987 17 H 2.453918 3.208527 2.884071 4.106668 2.763778 18 H 2.447138 2.853443 3.585737 4.430494 3.162108 19 H 2.453919 3.208535 2.884089 4.818856 4.530912 6 7 8 9 10 6 C 0.000000 7 C 2.441857 0.000000 8 C 2.789537 1.404265 0.000000 9 H 3.391974 3.417538 2.156172 0.000000 10 H 2.158449 3.916056 3.416925 2.487081 0.000000 11 H 3.434200 1.088093 2.167120 4.313637 5.004110 12 H 3.878762 2.158598 1.089537 2.482338 4.313636 13 C 1.425794 1.389442 2.406875 3.878762 3.434201 14 C 2.444670 2.563991 3.813791 5.352842 4.598814 15 H 3.021680 3.162048 4.430494 5.974036 5.135815 16 C 1.495085 3.740914 4.266678 4.705288 2.831765 17 H 2.177377 4.531019 4.818966 4.826051 2.641054 18 H 2.176619 4.325567 4.891362 5.295385 3.310536 19 H 3.352631 2.763793 4.106618 5.882629 5.457614 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 C 2.158450 3.391975 0.000000 14 C 2.831781 4.705280 1.495086 0.000000 15 H 3.310388 5.295350 2.176629 1.105470 0.000000 16 C 4.598836 5.352874 2.444670 2.623894 3.050547 17 H 5.457742 5.882767 3.352682 3.630627 4.134319 18 H 5.135641 5.973926 3.021579 3.050500 3.080776 19 H 2.641148 4.826016 2.177363 1.104800 1.746125 16 17 18 19 16 C 0.000000 17 H 1.104799 0.000000 18 H 1.105471 1.746124 0.000000 19 H 3.630610 4.558420 4.134278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499042 0.7296418 0.6524116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9836449205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000388 0.000000 -0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906144026850E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001574264 0.000000508 -0.000162857 2 8 -0.000511314 0.000002231 0.003085037 3 8 0.004081548 0.000002074 -0.000415995 4 6 -0.001179443 -0.000009387 0.001921772 5 6 -0.000629920 0.000047501 0.000097111 6 6 -0.000233582 0.000001398 -0.001381430 7 6 -0.000628317 -0.000047790 0.000093778 8 6 -0.001178314 0.000011736 0.001919389 9 1 -0.000122695 0.000005273 0.000291380 10 1 -0.000051910 0.000004022 0.000006344 11 1 -0.000051662 -0.000004049 0.000005840 12 1 -0.000122551 -0.000004858 0.000290962 13 6 -0.000233202 -0.000004136 -0.001381837 14 6 -0.000269661 0.000180142 -0.001782494 15 1 -0.000057680 0.000113683 -0.000172138 16 6 -0.000269732 -0.000183822 -0.001784344 17 1 -0.000029168 0.000035017 -0.000229341 18 1 -0.000057585 -0.000114248 -0.000172261 19 1 -0.000029075 -0.000035295 -0.000228915 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081548 RMS 0.000945841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555871 at pt 36 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 9.03505 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.668650 0.000105 -0.137050 2 8 0 3.000550 0.000693 0.417854 3 8 0 1.511403 -0.000986 -1.573915 4 6 0 -3.011755 -0.697844 -0.229275 5 6 0 -1.853284 -1.413997 0.112835 6 6 0 -0.691801 -0.712616 0.412300 7 6 0 -1.853702 1.413704 0.111106 8 6 0 -3.011972 0.696789 -0.230089 9 1 0 -3.913520 -1.242047 -0.508102 10 1 0 -1.860018 -2.502074 0.109068 11 1 0 -1.860759 2.501772 0.106012 12 1 0 -3.913916 1.240385 -0.509519 13 6 0 -0.691992 0.713033 0.411359 14 6 0 0.669608 1.313395 0.554630 15 1 0 0.924442 1.549242 1.604290 16 6 0 0.669941 -1.312424 0.556534 17 1 0 0.772199 -2.277310 0.027938 18 1 0 0.924769 -1.546634 1.606562 19 1 0 0.771578 2.277517 0.024584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442871 0.000000 3 O 1.445444 2.486907 0.000000 4 C 4.733057 6.087244 4.769971 0.000000 5 C 3.803439 5.064987 4.020304 1.404268 0.000000 6 C 2.526161 3.760625 3.050504 2.407078 1.389481 7 C 3.803525 5.065023 4.020519 2.432197 2.827702 8 C 4.733101 6.087265 4.770081 1.394633 2.432195 9 H 5.730728 7.085631 5.666213 1.089532 2.158634 10 H 4.332779 5.475794 4.522649 2.167076 1.088104 11 H 4.332915 5.475854 4.522990 3.416834 3.915783 12 H 5.730800 7.085669 5.666395 2.156191 3.417495 13 C 2.526193 3.760630 3.050588 2.789675 2.441715 14 C 1.789200 2.678653 2.639492 4.267555 3.741502 15 H 2.446617 2.848834 3.584511 4.889274 4.326775 16 C 1.789193 2.678665 2.639458 3.814458 2.563953 17 H 2.453052 3.210433 2.879931 4.108428 2.765082 18 H 2.446619 2.848879 3.584495 4.425716 3.156960 19 H 2.453054 3.210437 2.879952 4.819837 4.530449 6 7 8 9 10 6 C 0.000000 7 C 2.441714 0.000000 8 C 2.789673 1.404269 0.000000 9 H 3.392183 3.417496 2.156192 0.000000 10 H 2.158434 3.915783 3.416833 2.487053 0.000000 11 H 3.434031 1.088103 2.167076 4.313600 5.003847 12 H 3.878916 2.158633 1.089532 2.482432 4.313600 13 C 1.425649 1.389482 2.407078 3.878915 3.434031 14 C 2.445079 2.563955 3.814448 5.353947 4.599493 15 H 3.024745 3.156905 4.425717 5.971546 5.138293 16 C 1.494963 3.741517 4.267575 4.706008 2.831287 17 H 2.176993 4.530547 4.819937 4.828568 2.643042 18 H 2.176040 4.326648 4.889188 5.289009 3.303089 19 H 3.351522 2.765095 4.108382 5.883980 5.456824 11 12 13 14 15 11 H 0.000000 12 H 2.487052 0.000000 13 C 2.158435 3.392184 0.000000 14 C 2.831300 4.706000 1.494964 0.000000 15 H 3.302952 5.288978 2.176049 1.105599 0.000000 16 C 4.599512 5.353975 2.445079 2.625820 3.058054 17 H 5.456940 5.884107 3.351569 3.630577 4.141323 18 H 5.138133 5.971444 3.024652 3.058011 3.095876 19 H 2.643127 4.828536 2.176981 1.104933 1.746202 16 17 18 19 16 C 0.000000 17 H 1.104932 0.000000 18 H 1.105600 1.746202 0.000000 19 H 3.630562 4.554829 4.141286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535715 0.7276213 0.6504072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8739887553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000381 0.000000 -0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910920973084E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001499916 0.000000447 -0.000183738 2 8 -0.000554145 0.000001992 0.002995682 3 8 0.003995794 0.000001993 -0.000388577 4 6 -0.001117774 -0.000009745 0.001860422 5 6 -0.000607923 0.000046626 0.000110599 6 6 -0.000232660 0.000001939 -0.001325778 7 6 -0.000606534 -0.000046866 0.000107556 8 6 -0.001116790 0.000011989 0.001858250 9 1 -0.000115226 0.000005098 0.000280862 10 1 -0.000050250 0.000003941 0.000008319 11 1 -0.000050036 -0.000003963 0.000007858 12 1 -0.000115102 -0.000004704 0.000280483 13 6 -0.000232323 -0.000004484 -0.001326173 14 6 -0.000264574 0.000173487 -0.001747305 15 1 -0.000054675 0.000111106 -0.000170162 16 6 -0.000264638 -0.000176955 -0.001748941 17 1 -0.000029281 0.000035589 -0.000224740 18 1 -0.000054585 -0.000111630 -0.000170262 19 1 -0.000029196 -0.000035861 -0.000224356 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995794 RMS 0.000919380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627756 at pt 36 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 9.27938 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.671706 0.000106 -0.137424 2 8 0 2.998278 0.000701 0.430490 3 8 0 1.528191 -0.000978 -1.575682 4 6 0 -3.017988 -0.697834 -0.218908 5 6 0 -1.856622 -1.413856 0.113511 6 6 0 -0.692997 -0.712547 0.404950 7 6 0 -1.857031 1.413561 0.111766 8 6 0 -3.018200 0.696791 -0.219733 9 1 0 -3.922136 -1.242082 -0.489799 10 1 0 -1.863331 -2.501942 0.109690 11 1 0 -1.864058 2.501640 0.106604 12 1 0 -3.922522 1.240443 -0.491239 13 6 0 -0.693186 0.712950 0.404007 14 6 0 0.668081 1.314342 0.544809 15 1 0 0.920970 1.556840 1.593561 16 6 0 0.668413 -1.313390 0.546704 17 1 0 0.770231 -2.275446 0.012616 18 1 0 0.921304 -1.554265 1.595831 19 1 0 0.769614 2.275633 0.009288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443024 0.000000 3 O 1.445401 2.487144 0.000000 4 C 4.742045 6.091397 4.795226 0.000000 5 C 3.809377 5.066705 4.038138 1.404265 0.000000 6 C 2.528609 3.759639 3.059887 2.407280 1.389530 7 C 3.809454 5.066733 4.038333 2.432109 2.827417 8 C 4.742084 6.091414 4.795326 1.394625 2.432107 9 H 5.740929 7.091091 5.694343 1.089528 2.158666 10 H 4.337949 5.477352 4.538472 2.167029 1.088114 11 H 4.338070 5.477399 4.538782 3.416744 3.915509 12 H 5.740993 7.091122 5.694508 2.156215 3.417451 13 C 2.528638 3.759642 3.059964 2.789809 2.441572 14 C 1.788832 2.677413 2.639382 4.268397 3.742086 15 H 2.446085 2.844206 3.583241 4.887124 4.327886 16 C 1.788826 2.677426 2.639350 3.815052 2.563894 17 H 2.452205 3.212423 2.875830 4.110117 2.766383 18 H 2.446087 2.844250 3.583225 4.420947 3.151802 19 H 2.452206 3.212423 2.875852 4.820737 4.529934 6 7 8 9 10 6 C 0.000000 7 C 2.441571 0.000000 8 C 2.789809 1.404266 0.000000 9 H 3.392392 3.417452 2.156216 0.000000 10 H 2.158425 3.915509 3.416744 2.487028 0.000000 11 H 3.433859 1.088114 2.167029 4.313564 5.003583 12 H 3.879067 2.158665 1.089528 2.482526 4.313564 13 C 1.425497 1.389531 2.407281 3.879066 3.433860 14 C 2.445480 2.563896 3.815043 5.354979 4.600152 15 H 3.027838 3.151752 4.420948 5.969089 5.140809 16 C 1.494839 3.742099 4.268415 4.706651 2.830789 17 H 2.176606 4.530023 4.820829 4.831000 2.645066 18 H 2.175466 4.327769 4.887046 5.282634 3.295588 19 H 3.350373 2.766394 4.110076 5.885229 5.455979 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 C 2.158425 3.392392 0.000000 14 C 2.830799 4.706643 1.494840 0.000000 15 H 3.295462 5.282605 2.175475 1.105730 0.000000 16 C 4.600169 5.355005 2.445480 2.627733 3.065602 17 H 5.456085 5.885344 3.350416 3.630461 4.148316 18 H 5.140662 5.968995 3.027753 3.065563 3.111106 19 H 2.645143 4.830972 2.176595 1.105066 1.746280 16 17 18 19 16 C 0.000000 17 H 1.105065 0.000000 18 H 1.105731 1.746280 0.000000 19 H 3.630447 4.551080 4.148282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570900 0.7256358 0.6484461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7657077751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000375 0.000000 -0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915562398739E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001428487 0.000000391 -0.000198132 2 8 -0.000593342 0.000001797 0.002907302 3 8 0.003902913 0.000001907 -0.000358021 4 6 -0.001058537 -0.000010039 0.001801603 5 6 -0.000585104 0.000045755 0.000121073 6 6 -0.000230237 0.000002269 -0.001273899 7 6 -0.000583903 -0.000045953 0.000118295 8 6 -0.001057678 0.000012193 0.001799631 9 1 -0.000108114 0.000004952 0.000270935 10 1 -0.000048464 0.000003863 0.000009850 11 1 -0.000048279 -0.000003880 0.000009430 12 1 -0.000108009 -0.000004576 0.000270593 13 6 -0.000229938 -0.000004644 -0.001274273 14 6 -0.000258766 0.000168170 -0.001712883 15 1 -0.000051905 0.000108875 -0.000168328 16 6 -0.000258822 -0.000171451 -0.001714323 17 1 -0.000029279 0.000036229 -0.000220397 18 1 -0.000051821 -0.000109363 -0.000168407 19 1 -0.000029201 -0.000036494 -0.000220049 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902913 RMS 0.000893096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003716993 at pt 36 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 9.52371 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674697 0.000107 -0.137833 2 8 0 2.995777 0.000709 0.443117 3 8 0 1.545059 -0.000970 -1.577369 4 6 0 -3.024066 -0.697826 -0.208569 5 6 0 -1.859926 -1.413714 0.114260 6 6 0 -0.694212 -0.712475 0.397675 7 6 0 -1.860328 1.413418 0.112500 8 6 0 -3.024273 0.696796 -0.209406 9 1 0 -3.930500 -1.242117 -0.471609 10 1 0 -1.866618 -2.501810 0.110423 11 1 0 -1.867332 2.501507 0.107310 12 1 0 -3.930876 1.240501 -0.473072 13 6 0 -0.694400 0.712865 0.396730 14 6 0 0.666543 1.315289 0.534898 15 1 0 0.917583 1.564523 1.582654 16 6 0 0.666875 -1.314355 0.536785 17 1 0 0.768210 -2.273501 -0.002875 18 1 0 0.917923 -1.561981 1.584922 19 1 0 0.767599 2.273665 -0.006180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443176 0.000000 3 O 1.445361 2.487358 0.000000 4 C 4.750841 6.095175 4.820387 0.000000 5 C 3.815232 5.068194 4.056030 1.404257 0.000000 6 C 2.531061 3.758552 3.069425 2.407482 1.389586 7 C 3.815300 5.068216 4.056207 2.432020 2.827132 8 C 4.750876 6.095189 4.820477 1.394622 2.432019 9 H 5.750891 7.096101 5.722316 1.089524 2.158695 10 H 4.343055 5.478702 4.554381 2.166980 1.088124 11 H 4.343163 5.478739 4.554662 3.416657 3.915233 12 H 5.750949 7.096127 5.722464 2.156241 3.417404 13 C 2.531087 3.758553 3.069496 2.789943 2.441429 14 C 1.788475 2.676168 2.639318 4.269189 3.742651 15 H 2.445546 2.839533 3.581932 4.885008 4.329045 16 C 1.788470 2.676182 2.639286 3.815588 2.563810 17 H 2.451371 3.214497 2.871745 4.111742 2.767680 18 H 2.445549 2.839576 3.581917 4.416181 3.146629 19 H 2.451373 3.214495 2.871767 4.821561 4.529366 6 7 8 9 10 6 C 0.000000 7 C 2.441428 0.000000 8 C 2.789943 1.404257 0.000000 9 H 3.392600 3.417405 2.156242 0.000000 10 H 2.158419 3.915234 3.416656 2.487006 0.000000 11 H 3.433686 1.088124 2.166980 4.313528 5.003318 12 H 3.879215 2.158695 1.089524 2.482618 4.313528 13 C 1.425340 1.389587 2.407482 3.879215 3.433686 14 C 2.445876 2.563811 3.815579 5.355948 4.600796 15 H 3.030969 3.146582 4.416182 5.966668 5.143375 16 C 1.494714 3.742663 4.269205 4.707221 2.830268 17 H 2.176217 4.529447 4.821644 4.833357 2.647127 18 H 2.174901 4.328938 4.884936 5.276252 3.288023 19 H 3.349182 2.767691 4.111704 5.886380 5.455076 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 C 2.158419 3.392600 0.000000 14 C 2.830277 4.707214 1.494714 0.000000 15 H 3.287907 5.276226 2.174908 1.105863 0.000000 16 C 4.600811 5.355970 2.445875 2.629645 3.073213 17 H 5.455173 5.886485 3.349222 3.630281 4.155314 18 H 5.143239 5.966582 3.030892 3.073178 3.126504 19 H 2.647197 4.833331 2.176207 1.105198 1.746359 16 17 18 19 16 C 0.000000 17 H 1.105197 0.000000 18 H 1.105864 1.746360 0.000000 19 H 3.630268 4.547167 4.155283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604710 0.7236876 0.6465282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6590231109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000368 0.000000 -0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920070409193E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001359869 0.000000341 -0.000207714 2 8 -0.000629044 0.000001636 0.002819607 3 8 0.003805317 0.000001816 -0.000325604 4 6 -0.001001695 -0.000010290 0.001744938 5 6 -0.000561901 0.000044890 0.000129075 6 6 -0.000226755 0.000002440 -0.001225129 7 6 -0.000560858 -0.000045047 0.000126545 8 6 -0.001000944 0.000012362 0.001743142 9 1 -0.000101340 0.000004829 0.000261509 10 1 -0.000046603 0.000003788 0.000011022 11 1 -0.000046444 -0.000003802 0.000010637 12 1 -0.000101250 -0.000004470 0.000261199 13 6 -0.000226495 -0.000004664 -0.001225483 14 6 -0.000252466 0.000163620 -0.001678675 15 1 -0.000049342 0.000106816 -0.000166543 16 6 -0.000252512 -0.000166735 -0.001679940 17 1 -0.000029173 0.000036903 -0.000216150 18 1 -0.000049264 -0.000107271 -0.000166602 19 1 -0.000029101 -0.000037162 -0.000215835 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805317 RMS 0.000867049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821646 at pt 36 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 9.76803 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.677624 0.000108 -0.138272 2 8 0 2.993051 0.000716 0.455733 3 8 0 1.561988 -0.000962 -1.578963 4 6 0 -3.029992 -0.697820 -0.198255 5 6 0 -1.863191 -1.413571 0.115073 6 6 0 -0.695441 -0.712400 0.390467 7 6 0 -1.863587 1.413275 0.113297 8 6 0 -3.030195 0.696803 -0.199103 9 1 0 -3.938619 -1.242151 -0.453516 10 1 0 -1.869869 -2.501678 0.111251 11 1 0 -1.870572 2.501374 0.108111 12 1 0 -3.938987 1.240558 -0.454999 13 6 0 -0.695628 0.712778 0.389520 14 6 0 0.664998 1.316237 0.524895 15 1 0 0.914275 1.572302 1.571566 16 6 0 0.665330 -1.315322 0.526775 17 1 0 0.766143 -2.271469 -0.018542 18 1 0 0.914621 -1.569791 1.573832 19 1 0 0.765536 2.271613 -0.021825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443327 0.000000 3 O 1.445324 2.487556 0.000000 4 C 4.759449 6.098583 4.845435 0.000000 5 C 3.821000 5.069452 4.073950 1.404243 0.000000 6 C 2.533509 3.757362 3.079087 2.407683 1.389648 7 C 3.821061 5.069470 4.074110 2.431931 2.826846 8 C 4.759480 6.098594 4.845517 1.394623 2.431930 9 H 5.760622 7.100669 5.750117 1.089521 2.158721 10 H 4.348092 5.479840 4.570344 2.166929 1.088134 11 H 4.348187 5.479869 4.570599 3.416571 3.914958 12 H 5.760673 7.100690 5.750251 2.156270 3.417355 13 C 2.533532 3.757362 3.079152 2.790076 2.441287 14 C 1.788127 2.674923 2.639285 4.269933 3.743200 15 H 2.445004 2.834833 3.580576 4.882926 4.330257 16 C 1.788123 2.674938 2.639255 3.816069 2.563702 17 H 2.450550 3.216657 2.867662 4.113309 2.768978 18 H 2.445006 2.834874 3.580561 4.411417 3.141436 19 H 2.450551 3.216654 2.867684 4.822312 4.528744 6 7 8 9 10 6 C 0.000000 7 C 2.441287 0.000000 8 C 2.790076 1.404244 0.000000 9 H 3.392808 3.417355 2.156270 0.000000 10 H 2.158416 3.914958 3.416571 2.486985 0.000000 11 H 3.433511 1.088134 2.166929 4.313492 5.003053 12 H 3.879362 2.158721 1.089521 2.482709 4.313492 13 C 1.425178 1.389649 2.407683 3.879361 3.433511 14 C 2.446269 2.563703 3.816061 5.356857 4.601427 15 H 3.034146 3.141393 4.411418 5.964283 5.145997 16 C 1.494587 3.743210 4.269947 4.707724 2.829723 17 H 2.175825 4.528819 4.822388 4.835647 2.649227 18 H 2.174344 4.330159 4.882860 5.269859 3.280387 19 H 3.347950 2.768987 4.113275 5.887441 5.454115 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 C 2.158416 3.392808 0.000000 14 C 2.829730 4.707717 1.494587 0.000000 15 H 3.280281 5.269836 2.174351 1.105996 0.000000 16 C 4.601439 5.356877 2.446269 2.631560 3.080898 17 H 5.454204 5.887536 3.347987 3.630040 4.162327 18 H 5.145874 5.964204 3.034076 3.080866 3.142094 19 H 2.649290 4.835623 2.175815 1.105330 1.746440 16 17 18 19 16 C 0.000000 17 H 1.105329 0.000000 18 H 1.105996 1.746440 0.000000 19 H 3.630028 4.543083 4.162299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637241 0.7217784 0.6446534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5540863134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000361 0.000000 -0.000188 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924447026140E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001293937 0.000000298 -0.000213724 2 8 -0.000661409 0.000001504 0.002732490 3 8 0.003704702 0.000001722 -0.000292213 4 6 -0.000947219 -0.000010429 0.001690105 5 6 -0.000538530 0.000044027 0.000135082 6 6 -0.000222570 0.000002417 -0.001178960 7 6 -0.000537630 -0.000044152 0.000132781 8 6 -0.000946566 0.000012430 0.001688479 9 1 -0.000094881 0.000004724 0.000252502 10 1 -0.000044702 0.000003715 0.000011899 11 1 -0.000044564 -0.000003724 0.000011549 12 1 -0.000094804 -0.000004380 0.000252222 13 6 -0.000222335 -0.000004507 -0.001179294 14 6 -0.000245829 0.000159479 -0.001644373 15 1 -0.000046960 0.000104819 -0.000164747 16 6 -0.000245869 -0.000162441 -0.001645481 17 1 -0.000028976 0.000037587 -0.000211905 18 1 -0.000046886 -0.000105246 -0.000164790 19 1 -0.000028910 -0.000037841 -0.000211621 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704702 RMS 0.000841286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003940040 at pt 48 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 10.01236 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.680489 0.000108 -0.138734 2 8 0 2.990103 0.000723 0.468333 3 8 0 1.578961 -0.000955 -1.580454 4 6 0 -3.035768 -0.697817 -0.187961 5 6 0 -1.866413 -1.413429 0.115941 6 6 0 -0.696681 -0.712324 0.383316 7 6 0 -1.866804 1.413132 0.114151 8 6 0 -3.035967 0.696811 -0.188818 9 1 0 -3.946500 -1.242185 -0.435506 10 1 0 -1.873081 -2.501546 0.112160 11 1 0 -1.873773 2.501241 0.108996 12 1 0 -3.946861 1.240613 -0.437009 13 6 0 -0.696867 0.712689 0.382367 14 6 0 0.663447 1.317189 0.514802 15 1 0 0.911039 1.580183 1.560294 16 6 0 0.663779 -1.316291 0.516675 17 1 0 0.764033 -2.269350 -0.034389 18 1 0 0.911391 -1.577701 1.562560 19 1 0 0.763430 2.269472 -0.037652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443475 0.000000 3 O 1.445291 2.487741 0.000000 4 C 4.767872 6.101623 4.870357 0.000000 5 C 3.826677 5.070478 4.091875 1.404225 0.000000 6 C 2.535948 3.756067 3.088849 2.407882 1.389716 7 C 3.826731 5.070491 4.092019 2.431842 2.826561 8 C 4.767899 6.101632 4.870430 1.394628 2.431841 9 H 5.770127 7.104801 5.777740 1.089517 2.158745 10 H 4.353053 5.480763 4.586337 2.166876 1.088144 11 H 4.353138 5.480785 4.586567 3.416487 3.914682 12 H 5.770172 7.104818 5.777860 2.156300 3.417303 13 C 2.535968 3.756066 3.088907 2.790208 2.441147 14 C 1.787787 2.673681 2.639274 4.270634 3.743735 15 H 2.444460 2.830120 3.579164 4.880877 4.331525 16 C 1.787783 2.673695 2.639246 3.816500 2.563570 17 H 2.449739 3.218905 2.863571 4.114826 2.770279 18 H 2.444463 2.830159 3.579151 4.406653 3.136222 19 H 2.449740 3.218900 2.863593 4.822997 4.528071 6 7 8 9 10 6 C 0.000000 7 C 2.441147 0.000000 8 C 2.790208 1.404226 0.000000 9 H 3.393014 3.417304 2.156300 0.000000 10 H 2.158415 3.914683 3.416487 2.486965 0.000000 11 H 3.433336 1.088144 2.166876 4.313457 5.002787 12 H 3.879507 2.158745 1.089517 2.482799 4.313457 13 C 1.425013 1.389717 2.407882 3.879506 3.433336 14 C 2.446662 2.563570 3.816493 5.357713 4.602046 15 H 3.037371 3.136183 4.406654 5.961934 5.148681 16 C 1.494460 3.743744 4.270647 4.708164 2.829154 17 H 2.175430 4.528138 4.823066 4.837880 2.651370 18 H 2.173796 4.331435 4.880817 5.263454 3.272679 19 H 3.346677 2.770287 4.114795 5.888418 5.453095 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 C 2.158416 3.393015 0.000000 14 C 2.829160 4.708158 1.494460 0.000000 15 H 3.272582 5.263433 2.173802 1.106129 0.000000 16 C 4.602056 5.357731 2.446662 2.633481 3.088663 17 H 5.453175 5.888503 3.346710 3.629737 4.169356 18 H 5.148568 5.961861 3.037307 3.088634 3.157885 19 H 2.651427 4.837859 2.175421 1.105462 1.746522 16 17 18 19 16 C 0.000000 17 H 1.105461 0.000000 18 H 1.106130 1.746523 0.000000 19 H 3.629726 4.538823 4.169330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668568 0.7199088 0.6428212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4510011619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000355 0.000000 -0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928694224764E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001230568 0.000000259 -0.000217046 2 8 -0.000690604 0.000001395 0.002645944 3 8 0.003602257 0.000001626 -0.000258496 4 6 -0.000894952 -0.000010586 0.001636873 5 6 -0.000515337 0.000043171 0.000139438 6 6 -0.000217824 0.000002345 -0.001134979 7 6 -0.000514560 -0.000043266 0.000137354 8 6 -0.000894384 0.000012521 0.001635400 9 1 -0.000088719 0.000004633 0.000243857 10 1 -0.000042787 0.000003644 0.000012541 11 1 -0.000042669 -0.000003650 0.000012225 12 1 -0.000088654 -0.000004304 0.000243605 13 6 -0.000217618 -0.000004315 -0.001135295 14 6 -0.000238972 0.000155524 -0.001609819 15 1 -0.000044734 0.000102821 -0.000162911 16 6 -0.000239005 -0.000158348 -0.001610787 17 1 -0.000028701 0.000038267 -0.000207612 18 1 -0.000044665 -0.000103222 -0.000162938 19 1 -0.000028639 -0.000038516 -0.000207353 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602257 RMS 0.000815840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004071881 at pt 48 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 10.25669 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683291 0.000109 -0.139216 2 8 0 2.986933 0.000729 0.480914 3 8 0 1.595967 -0.000947 -1.581836 4 6 0 -3.041396 -0.697815 -0.177684 5 6 0 -1.869588 -1.413287 0.116858 6 6 0 -0.697929 -0.712246 0.376219 7 6 0 -1.869974 1.412989 0.115056 8 6 0 -3.041592 0.696821 -0.178550 9 1 0 -3.954150 -1.242217 -0.417571 10 1 0 -1.876247 -2.501413 0.113138 11 1 0 -1.876931 2.501108 0.109951 12 1 0 -3.954504 1.240669 -0.419092 13 6 0 -0.698114 0.712599 0.375268 14 6 0 0.661892 1.318144 0.504618 15 1 0 0.907871 1.588167 1.548839 16 6 0 0.662224 -1.317264 0.506486 17 1 0 0.761884 -2.267140 -0.050416 18 1 0 0.908229 -1.585714 1.551107 19 1 0 0.761285 2.267240 -0.053660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443622 0.000000 3 O 1.445260 2.487916 0.000000 4 C 4.776112 6.104299 4.895140 0.000000 5 C 3.832260 5.071270 4.109786 1.404203 0.000000 6 C 2.538372 3.754664 3.098690 2.408081 1.389789 7 C 3.832307 5.071280 4.109916 2.431752 2.826276 8 C 4.776136 6.104306 4.895206 1.394637 2.431751 9 H 5.779411 7.108503 5.805175 1.089514 2.158767 10 H 4.357936 5.481468 4.602340 2.166822 1.088154 11 H 4.358011 5.481485 4.602547 3.416404 3.914408 12 H 5.779451 7.108517 5.805284 2.156331 3.417250 13 C 2.538390 3.754662 3.098743 2.790339 2.441008 14 C 1.787455 2.672444 2.639278 4.271295 3.744257 15 H 2.443918 2.825406 3.577693 4.878863 4.332848 16 C 1.787451 2.672459 2.639252 3.816883 2.563416 17 H 2.448937 3.221239 2.859470 4.116299 2.771587 18 H 2.443920 2.825442 3.577680 4.401888 3.130985 19 H 2.448938 3.221234 2.859491 4.823620 4.527345 6 7 8 9 10 6 C 0.000000 7 C 2.441008 0.000000 8 C 2.790339 1.404203 0.000000 9 H 3.393220 3.417250 2.156331 0.000000 10 H 2.158417 3.914408 3.416404 2.486947 0.000000 11 H 3.433160 1.088153 2.166822 4.313421 5.002522 12 H 3.879649 2.158767 1.089514 2.482887 4.313421 13 C 1.424845 1.389789 2.408081 3.879648 3.433160 14 C 2.447056 2.563416 3.816877 5.358519 4.602654 15 H 3.040646 3.130950 4.401889 5.959622 5.151429 16 C 1.494333 3.744265 4.271307 4.708547 2.828562 17 H 2.175033 4.527406 4.823683 4.840067 2.653558 18 H 2.173258 4.332767 4.878807 5.257034 3.264899 19 H 3.345361 2.771595 4.116271 5.889317 5.452014 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 C 2.158418 3.393221 0.000000 14 C 2.828566 4.708541 1.494333 0.000000 15 H 3.264810 5.257015 2.173264 1.106262 0.000000 16 C 4.602663 5.358534 2.447055 2.635409 3.096510 17 H 5.452087 5.889394 3.345391 3.629369 4.176400 18 H 5.151326 5.959555 3.040588 3.096483 3.173881 19 H 2.653610 4.840048 2.175025 1.105594 1.746606 16 17 18 19 16 C 0.000000 17 H 1.105593 0.000000 18 H 1.106263 1.746606 0.000000 19 H 3.629359 4.534381 4.176377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698755 0.7180795 0.6410314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3498391712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000348 0.000000 -0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932813955407E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001169647 0.000000223 -0.000218333 2 8 -0.000716787 0.000001306 0.002560030 3 8 0.003498827 0.000001531 -0.000224923 4 6 -0.000844820 -0.000010738 0.001585034 5 6 -0.000492430 0.000042321 0.000142466 6 6 -0.000212694 0.000002210 -0.001092877 7 6 -0.000491760 -0.000042389 0.000140580 8 6 -0.000844328 0.000012613 0.001583708 9 1 -0.000082837 0.000004555 0.000235522 10 1 -0.000040879 0.000003574 0.000012996 11 1 -0.000040777 -0.000003578 0.000012709 12 1 -0.000082783 -0.000004237 0.000235295 13 6 -0.000212512 -0.000004070 -0.001093168 14 6 -0.000231978 0.000151629 -0.001574954 15 1 -0.000042646 0.000100783 -0.000161014 16 6 -0.000232005 -0.000154328 -0.001575795 17 1 -0.000028358 0.000038931 -0.000203241 18 1 -0.000042581 -0.000101160 -0.000161028 19 1 -0.000028301 -0.000039176 -0.000203005 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498827 RMS 0.000790738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216225 at pt 48 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 10.50101 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.686033 0.000109 -0.139714 2 8 0 2.983544 0.000736 0.493471 3 8 0 1.612997 -0.000940 -1.583101 4 6 0 -3.046876 -0.697814 -0.167421 5 6 0 -1.872715 -1.413145 0.117819 6 6 0 -0.699183 -0.712166 0.369169 7 6 0 -1.873097 1.412847 0.116006 8 6 0 -3.047070 0.696833 -0.168294 9 1 0 -3.961573 -1.242250 -0.399700 10 1 0 -1.879364 -2.501282 0.114176 11 1 0 -1.880040 2.500976 0.110967 12 1 0 -3.961922 1.240723 -0.401238 13 6 0 -0.699366 0.712508 0.368216 14 6 0 0.660334 1.319103 0.494345 15 1 0 0.904768 1.596253 1.537201 16 6 0 0.660666 -1.318240 0.496207 17 1 0 0.759700 -2.264836 -0.066621 18 1 0 0.905131 -1.593828 1.539471 19 1 0 0.759105 2.264914 -0.069847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443766 0.000000 3 O 1.445234 2.488083 0.000000 4 C 4.784171 6.106613 4.919777 0.000000 5 C 3.837746 5.071827 4.127668 1.404177 0.000000 6 C 2.540778 3.753153 3.108597 2.408277 1.389865 7 C 3.837788 5.071834 4.127785 2.431662 2.825992 8 C 4.784193 6.106619 4.919836 1.394648 2.431661 9 H 5.788480 7.111780 5.832419 1.089510 2.158786 10 H 4.362737 5.481955 4.618338 2.166766 1.088163 11 H 4.362803 5.481967 4.618524 3.416323 3.914133 12 H 5.788515 7.111791 5.832516 2.156364 3.417194 13 C 2.540794 3.753151 3.108645 2.790469 2.440870 14 C 1.787129 2.671216 2.639292 4.271920 3.744768 15 H 2.443378 2.820702 3.576157 4.876882 4.334228 16 C 1.787126 2.671230 2.639269 3.817224 2.563240 17 H 2.448145 3.223663 2.855355 4.117735 2.772906 18 H 2.443380 2.820736 3.576146 4.397122 3.125727 19 H 2.448146 3.223657 2.855375 4.824187 4.526568 6 7 8 9 10 6 C 0.000000 7 C 2.440870 0.000000 8 C 2.790470 1.404178 0.000000 9 H 3.393426 3.417195 2.156364 0.000000 10 H 2.158421 3.914134 3.416323 2.486931 0.000000 11 H 3.432983 1.088163 2.166766 4.313386 5.002258 12 H 3.879790 2.158786 1.089510 2.482973 4.313386 13 C 1.424675 1.389866 2.408277 3.879789 3.432983 14 C 2.447449 2.563240 3.817218 5.359278 4.603252 15 H 3.043971 3.125695 4.397123 5.957345 5.154239 16 C 1.494206 3.744775 4.271930 4.708876 2.827947 17 H 2.174634 4.526623 4.824243 4.842215 2.655796 18 H 2.172730 4.334154 4.876831 5.250600 3.257046 19 H 3.344002 2.772913 4.117710 5.890144 5.450872 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 C 2.158422 3.393426 0.000000 14 C 2.827950 4.708870 1.494206 0.000000 15 H 3.256965 5.250583 2.172735 1.106395 0.000000 16 C 4.603260 5.359292 2.447449 2.637343 3.104436 17 H 5.450938 5.890214 3.344030 3.628935 4.183455 18 H 5.154146 5.957284 3.043918 3.104413 3.190082 19 H 2.655844 4.842198 2.174627 1.105725 1.746691 16 17 18 19 16 C 0.000000 17 H 1.105725 0.000000 18 H 1.106395 1.746692 0.000000 19 H 3.628926 4.529751 4.183434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727853 0.7162906 0.6392835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2506491224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000342 0.000000 -0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936808156028E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001111059 0.000000189 -0.000218073 2 8 -0.000740115 0.000001233 0.002474834 3 8 0.003395025 0.000001438 -0.000191833 4 6 -0.000796714 -0.000010892 0.001534446 5 6 -0.000469941 0.000041477 0.000144402 6 6 -0.000207272 0.000002053 -0.001052394 7 6 -0.000469364 -0.000041522 0.000142707 8 6 -0.000796288 0.000012712 0.001533248 9 1 -0.000077219 0.000004486 0.000227455 10 1 -0.000038991 0.000003504 0.000013299 11 1 -0.000038904 -0.000003506 0.000013041 12 1 -0.000077174 -0.000004180 0.000227254 13 6 -0.000207111 -0.000003813 -0.001052666 14 6 -0.000224906 0.000147726 -0.001539767 15 1 -0.000040677 0.000098684 -0.000159049 16 6 -0.000224927 -0.000150309 -0.001540500 17 1 -0.000027959 0.000039574 -0.000198782 18 1 -0.000040617 -0.000099041 -0.000159052 19 1 -0.000027907 -0.000039814 -0.000198567 ------------------------------------------------------------------- Cartesian Forces: Max 0.003395025 RMS 0.000765997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 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 49 Maximum DWI gradient std dev = 0.004372686 at pt 48 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 10.74534 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.688714 0.000110 -0.140226 2 8 0 2.979938 0.000742 0.506001 3 8 0 1.630044 -0.000933 -1.584245 4 6 0 -3.052212 -0.697815 -0.157169 5 6 0 -1.875791 -1.413003 0.118821 6 6 0 -0.700440 -0.712086 0.362163 7 6 0 -1.876169 1.412705 0.116996 8 6 0 -3.052403 0.696846 -0.158051 9 1 0 -3.968773 -1.242281 -0.381889 10 1 0 -1.882430 -2.501150 0.115267 11 1 0 -1.883099 2.500844 0.112038 12 1 0 -3.969117 1.240776 -0.383442 13 6 0 -0.700623 0.712416 0.361209 14 6 0 0.658774 1.320064 0.483985 15 1 0 0.901726 1.604441 1.525381 16 6 0 0.659106 -1.319219 0.485842 17 1 0 0.757483 -2.262436 -0.083000 18 1 0 0.902094 -1.602043 1.527653 19 1 0 0.756891 2.262492 -0.086210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443908 0.000000 3 O 1.445211 2.488241 0.000000 4 C 4.792052 6.108569 4.944261 0.000000 5 C 3.843135 5.072149 4.145510 1.404148 0.000000 6 C 2.543162 3.751533 3.118557 2.408473 1.389946 7 C 3.843172 5.072153 4.145615 2.431572 2.825709 8 C 4.792071 6.108573 4.944313 1.394662 2.431572 9 H 5.797335 7.114636 5.859467 1.089507 2.158803 10 H 4.367453 5.482223 4.634317 2.166709 1.088173 11 H 4.367511 5.482230 4.634484 3.416244 3.913860 12 H 5.797366 7.114645 5.859554 2.156398 3.417138 13 C 2.543177 3.751530 3.118600 2.790599 2.440734 14 C 1.786811 2.670000 2.639313 4.272510 3.745267 15 H 2.442841 2.816017 3.574555 4.874934 4.335664 16 C 1.786808 2.670013 2.639291 3.817524 2.563045 17 H 2.447362 3.226175 2.851226 4.119140 2.774239 18 H 2.442843 2.816048 3.574545 4.392356 3.120447 19 H 2.447363 3.226169 2.851245 4.824700 4.525740 6 7 8 9 10 6 C 0.000000 7 C 2.440734 0.000000 8 C 2.790599 1.404148 0.000000 9 H 3.393630 3.417138 2.156398 0.000000 10 H 2.158427 3.913861 3.416244 2.486915 0.000000 11 H 3.432807 1.088173 2.166709 4.313350 5.001995 12 H 3.879929 2.158803 1.089507 2.483058 4.313350 13 C 1.424503 1.389946 2.408473 3.879928 3.432807 14 C 2.447844 2.563045 3.817519 5.359995 4.603841 15 H 3.047344 3.120418 4.392358 5.955104 5.157114 16 C 1.494079 3.745273 4.272519 4.709155 2.827312 17 H 2.174235 4.525791 4.824751 4.844332 2.658089 18 H 2.172212 4.335597 4.874888 5.244152 3.249123 19 H 3.342600 2.774245 4.119118 5.890906 5.449670 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 C 2.158427 3.393630 0.000000 14 C 2.827314 4.709150 1.494079 0.000000 15 H 3.249050 5.244137 2.172217 1.106527 0.000000 16 C 4.603848 5.360007 2.447844 2.639284 3.112441 17 H 5.449730 5.890969 3.342625 3.628433 4.190517 18 H 5.157029 5.955049 3.047297 3.112420 3.206484 19 H 2.658132 4.844317 2.174228 1.105857 1.746779 16 17 18 19 16 C 0.000000 17 H 1.105856 0.000000 18 H 1.106527 1.746779 0.000000 19 H 3.628424 4.524930 4.190498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755908 0.7145420 0.6375770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1534648775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000335 0.000000 -0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940678759810E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.03D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-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 16 0.001054704 0.000000161 -0.000216618 2 8 -0.000760743 0.000001171 0.002390447 3 8 0.003291286 0.000001346 -0.000159463 4 6 -0.000750623 -0.000010930 0.001484957 5 6 -0.000447793 0.000040639 0.000145490 6 6 -0.000201706 0.000001753 -0.001013360 7 6 -0.000447299 -0.000040662 0.000143966 8 6 -0.000750253 0.000012697 0.001483879 9 1 -0.000071853 0.000004424 0.000219630 10 1 -0.000037132 0.000003436 0.000013483 11 1 -0.000037057 -0.000003436 0.000013251 12 1 -0.000071814 -0.000004129 0.000219449 13 6 -0.000201563 -0.000003423 -0.001013609 14 6 -0.000217793 0.000143764 -0.001504284 15 1 -0.000038814 0.000096522 -0.000157018 16 6 -0.000217809 -0.000146240 -0.001504919 17 1 -0.000027514 0.000040190 -0.000194234 18 1 -0.000038758 -0.000096859 -0.000157010 19 1 -0.000027466 -0.000040426 -0.000194038 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291286 RMS 0.000741631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 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 49 Maximum DWI gradient std dev = 0.004541408 at pt 48 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 10.98967 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.691334 0.000110 -0.140748 2 8 0 2.976116 0.000748 0.518500 3 8 0 1.647100 -0.000927 -1.585263 4 6 0 -3.057405 -0.697818 -0.146928 5 6 0 -1.878814 -1.412863 0.119859 6 6 0 -0.701700 -0.712005 0.355199 7 6 0 -1.879188 1.412564 0.118024 8 6 0 -3.057593 0.696861 -0.147817 9 1 0 -3.975756 -1.242311 -0.364131 10 1 0 -1.885442 -2.501019 0.116404 11 1 0 -1.886105 2.500713 0.113157 12 1 0 -3.976095 1.240829 -0.365699 13 6 0 -0.701883 0.712324 0.354243 14 6 0 0.657214 1.321028 0.473538 15 1 0 0.898742 1.612726 1.513379 16 6 0 0.657545 -1.320200 0.475392 17 1 0 0.755236 -2.259938 -0.099551 18 1 0 0.899115 -1.610355 1.515654 19 1 0 0.754647 2.259972 -0.102745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444047 0.000000 3 O 1.445192 2.488393 0.000000 4 C 4.799757 6.110169 4.968584 0.000000 5 C 3.848425 5.072234 4.163301 1.404115 0.000000 6 C 2.545523 3.749803 3.128560 2.408667 1.390030 7 C 3.848457 5.072237 4.163394 2.431482 2.825428 8 C 4.799773 6.110172 4.968631 1.394679 2.431482 9 H 5.805981 7.117075 5.886315 1.089504 2.158819 10 H 4.372083 5.482269 4.650268 2.166651 1.088182 11 H 4.372134 5.482273 4.650416 3.416166 3.913589 12 H 5.806009 7.117081 5.886392 2.156433 3.417079 13 C 2.545536 3.749799 3.128598 2.790727 2.440599 14 C 1.786499 2.668796 2.639337 4.273067 3.745756 15 H 2.442309 2.811360 3.572883 4.873020 4.337154 16 C 1.786496 2.668808 2.639318 3.817786 2.562832 17 H 2.446589 3.228776 2.847085 4.120521 2.775589 18 H 2.442311 2.811389 3.572874 4.387591 3.115147 19 H 2.446589 3.228771 2.847103 4.825164 4.524863 6 7 8 9 10 6 C 0.000000 7 C 2.440599 0.000000 8 C 2.790727 1.404116 0.000000 9 H 3.393832 3.417079 2.156433 0.000000 10 H 2.158434 3.913589 3.416166 2.486900 0.000000 11 H 3.432631 1.088182 2.166651 4.313314 5.001734 12 H 3.880066 2.158818 1.089504 2.483141 4.313314 13 C 1.424330 1.390030 2.408667 3.880065 3.432631 14 C 2.448239 2.562831 3.817782 5.360672 4.604421 15 H 3.050766 3.115120 4.387592 5.952899 5.160051 16 C 1.493953 3.745761 4.273075 4.709388 2.826657 17 H 2.173834 4.524909 4.825210 4.846426 2.660439 18 H 2.171704 4.337094 4.872979 5.237692 3.241133 19 H 3.341154 2.775596 4.120501 5.891606 5.448407 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 C 2.158435 3.393832 0.000000 14 C 2.826659 4.709384 1.493953 0.000000 15 H 3.241066 5.237678 2.171709 1.106658 0.000000 16 C 4.604427 5.360682 2.448239 2.641229 3.120521 17 H 5.448461 5.891663 3.341177 3.627859 4.197578 18 H 5.159974 5.952849 3.050723 3.120502 3.223083 19 H 2.660478 4.846413 2.173829 1.105988 1.746867 16 17 18 19 16 C 0.000000 17 H 1.105988 0.000000 18 H 1.106658 1.746868 0.000000 19 H 3.627851 4.519911 4.197561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782958 0.7128339 0.6359115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0583102089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000329 0.000000 -0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944427699635E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001000497 0.000000135 -0.000214234 2 8 -0.000778813 0.000001120 0.002306963 3 8 0.003187939 0.000001258 -0.000127993 4 6 -0.000706390 -0.000010987 0.001436503 5 6 -0.000426183 0.000039809 0.000145849 6 6 -0.000195979 0.000001449 -0.000975598 7 6 -0.000425758 -0.000039812 0.000144485 8 6 -0.000706070 0.000012703 0.001435536 9 1 -0.000066724 0.000004367 0.000212016 10 1 -0.000035309 0.000003369 0.000013570 11 1 -0.000035246 -0.000003367 0.000013362 12 1 -0.000066693 -0.000004083 0.000211854 13 6 -0.000195857 -0.000003033 -0.000975826 14 6 -0.000210674 0.000139736 -0.001468549 15 1 -0.000037045 0.000094288 -0.000154920 16 6 -0.000210685 -0.000142113 -0.001469095 17 1 -0.000027031 0.000040777 -0.000189600 18 1 -0.000036993 -0.000094609 -0.000154903 19 1 -0.000026986 -0.000041007 -0.000189419 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187939 RMS 0.000717650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 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 49 Maximum DWI gradient std dev = 0.004723062 at pt 48 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 11.23400 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.693895 0.000111 -0.141281 2 8 0 2.972079 0.000754 0.530964 3 8 0 1.664161 -0.000920 -1.586151 4 6 0 -3.062454 -0.697821 -0.136697 5 6 0 -1.881784 -1.412723 0.120932 6 6 0 -0.702962 -0.711924 0.348273 7 6 0 -1.882155 1.412424 0.119087 8 6 0 -3.062641 0.696876 -0.137592 9 1 0 -3.982523 -1.242341 -0.346423 10 1 0 -1.888398 -2.500889 0.117583 11 1 0 -1.889056 2.500583 0.114319 12 1 0 -3.982857 1.240880 -0.348004 13 6 0 -0.703143 0.712232 0.347316 14 6 0 0.655652 1.321994 0.463007 15 1 0 0.895814 1.621108 1.501195 16 6 0 0.655983 -1.321182 0.464857 17 1 0 0.752960 -2.257339 -0.116268 18 1 0 0.896192 -1.618763 1.503475 19 1 0 0.752375 2.257350 -0.119447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444184 0.000000 3 O 1.445176 2.488539 0.000000 4 C 4.807285 6.111413 4.992743 0.000000 5 C 3.853613 5.072083 4.181033 1.404080 0.000000 6 C 2.547858 3.747961 3.138597 2.408859 1.390117 7 C 3.853642 5.072084 4.181116 2.431392 2.825148 8 C 4.807300 6.111415 4.992784 1.394697 2.431392 9 H 5.814421 7.119100 5.912959 1.089501 2.158832 10 H 4.376624 5.482093 4.666180 2.166592 1.088192 11 H 4.376669 5.482095 4.666312 3.416089 3.913319 12 H 5.814445 7.119104 5.913027 2.156468 3.417020 13 C 2.547869 3.747958 3.138631 2.790854 2.440466 14 C 1.786193 2.667607 2.639363 4.273595 3.746234 15 H 2.441781 2.806737 3.571140 4.871140 4.338698 16 C 1.786191 2.667618 2.639346 3.818013 2.562601 17 H 2.445825 3.231467 2.842932 4.121881 2.776961 18 H 2.441783 2.806764 3.571131 4.382827 3.109827 19 H 2.445826 3.231462 2.842949 4.825584 4.523938 6 7 8 9 10 6 C 0.000000 7 C 2.440466 0.000000 8 C 2.790854 1.404080 0.000000 9 H 3.394034 3.417020 2.156468 0.000000 10 H 2.158443 3.913319 3.416089 2.486886 0.000000 11 H 3.432456 1.088191 2.166592 4.313278 5.001474 12 H 3.880201 2.158832 1.089501 2.483222 4.313278 13 C 1.424156 1.390117 2.408859 3.880201 3.432456 14 C 2.448635 2.562601 3.818009 5.361311 4.604991 15 H 3.054234 3.109804 4.382829 5.950731 5.163049 16 C 1.493827 3.746239 4.273602 4.709578 2.825984 17 H 2.173434 4.523979 4.825624 4.848504 2.662852 18 H 2.171207 4.338644 4.871102 5.231221 3.233077 19 H 3.339664 2.776967 4.121863 5.892250 5.447083 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 C 2.158443 3.394034 0.000000 14 C 2.825986 4.709575 1.493827 0.000000 15 H 3.233017 5.231209 2.171211 1.106789 0.000000 16 C 4.604997 5.361320 2.448635 2.643176 3.128672 17 H 5.447131 5.892301 3.339685 3.627209 4.204633 18 H 5.162981 5.950685 3.054196 3.128654 3.239871 19 H 2.662887 4.848492 2.173429 1.106120 1.746958 16 17 18 19 16 C 0.000000 17 H 1.106119 0.000000 18 H 1.106789 1.746958 0.000000 19 H 3.627202 4.514690 4.204618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809034 0.7111660 0.6342866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9652033376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000322 0.000000 -0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948056910980E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.50D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000948326 0.000000110 -0.000211157 2 8 -0.000794410 0.000001075 0.002224496 3 8 0.003085229 0.000001174 -0.000097569 4 6 -0.000663980 -0.000010997 0.001388997 5 6 -0.000405069 0.000038983 0.000145630 6 6 -0.000190172 0.000001095 -0.000938999 7 6 -0.000404706 -0.000038968 0.000144409 8 6 -0.000663704 0.000012665 0.001388125 9 1 -0.000061826 0.000004315 0.000204597 10 1 -0.000033529 0.000003303 0.000013582 11 1 -0.000033475 -0.000003299 0.000013394 12 1 -0.000061800 -0.000004041 0.000204453 13 6 -0.000190063 -0.000002601 -0.000939203 14 6 -0.000203571 0.000135646 -0.001432597 15 1 -0.000035364 0.000091991 -0.000152756 16 6 -0.000203579 -0.000137927 -0.001433066 17 1 -0.000026516 0.000041331 -0.000184886 18 1 -0.000035316 -0.000092295 -0.000152731 19 1 -0.000026474 -0.000041557 -0.000184720 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085229 RMS 0.000694061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 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 49 Maximum DWI gradient std dev = 0.004916363 at pt 48 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 11.47832 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.696397 0.000111 -0.141822 2 8 0 2.967828 0.000760 0.543390 3 8 0 1.681221 -0.000914 -1.586906 4 6 0 -3.067362 -0.697825 -0.126474 5 6 0 -1.884697 -1.412584 0.122036 6 6 0 -0.704223 -0.711842 0.341384 7 6 0 -1.885066 1.412286 0.120182 8 6 0 -3.067547 0.696893 -0.127376 9 1 0 -3.989077 -1.242370 -0.328762 10 1 0 -1.891297 -2.500760 0.118800 11 1 0 -1.891950 2.500455 0.115520 12 1 0 -3.989408 1.240931 -0.330356 13 6 0 -0.704403 0.712139 0.340425 14 6 0 0.654091 1.322959 0.452394 15 1 0 0.892940 1.629582 1.488831 16 6 0 0.654422 -1.322165 0.454240 17 1 0 0.750658 -2.254636 -0.133149 18 1 0 0.893322 -1.627262 1.491115 19 1 0 0.750076 2.254625 -0.136314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444318 0.000000 3 O 1.445163 2.488678 0.000000 4 C 4.814639 6.112305 5.016731 0.000000 5 C 3.858700 5.071695 4.198698 1.404042 0.000000 6 C 2.550164 3.746007 3.148661 2.409049 1.390207 7 C 3.858724 5.071695 4.198772 2.431303 2.824870 8 C 4.814652 6.112306 5.016768 1.394718 2.431302 9 H 5.822655 7.120713 5.939395 1.089498 2.158843 10 H 4.381076 5.481695 4.682046 2.166532 1.088201 11 H 4.381115 5.481695 4.682162 3.416014 3.913051 12 H 5.822676 7.120716 5.939456 2.156505 3.416959 13 C 2.550174 3.746003 3.148691 2.790980 2.440335 14 C 1.785895 2.666434 2.639390 4.274094 3.746703 15 H 2.441259 2.802157 3.569322 4.869294 4.340296 16 C 1.785893 2.666444 2.639374 3.818208 2.562355 17 H 2.445073 3.234248 2.838771 4.123225 2.778357 18 H 2.441261 2.802180 3.569314 4.378067 3.104490 19 H 2.445073 3.234243 2.838785 4.825961 4.522963 6 7 8 9 10 6 C 0.000000 7 C 2.440336 0.000000 8 C 2.790980 1.404042 0.000000 9 H 3.394234 3.416959 2.156505 0.000000 10 H 2.158453 3.913051 3.416014 2.486873 0.000000 11 H 3.432282 1.088201 2.166532 4.313243 5.001216 12 H 3.880335 2.158843 1.089498 2.483302 4.313243 13 C 1.423981 1.390207 2.409049 3.880334 3.432282 14 C 2.449031 2.562355 3.818204 5.361915 4.605553 15 H 3.057748 3.104469 4.378069 5.948599 5.166109 16 C 1.493702 3.746707 4.274099 4.709729 2.825296 17 H 2.173033 4.523000 4.825997 4.850571 2.665330 18 H 2.170720 4.340247 4.869260 5.224741 3.224958 19 H 3.338129 2.778363 4.123209 5.892841 5.445698 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 C 2.158453 3.394234 0.000000 14 C 2.825297 4.709725 1.493702 0.000000 15 H 3.224905 5.224730 2.170723 1.106918 0.000000 16 C 4.605557 5.361922 2.449031 2.645125 3.136889 17 H 5.445741 5.892886 3.338148 3.626482 4.211675 18 H 5.166047 5.948558 3.057713 3.136874 3.256844 19 H 2.665362 4.850561 2.173029 1.106250 1.747050 16 17 18 19 16 C 0.000000 17 H 1.106250 0.000000 18 H 1.106918 1.747050 0.000000 19 H 3.626476 4.509262 4.211661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834166 0.7095383 0.6327021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8741558555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000316 0.000000 -0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951568332522E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000898145 0.000000089 -0.000207505 2 8 -0.000807697 0.000001036 0.002143099 3 8 0.002983347 0.000001094 -0.000068264 4 6 -0.000623303 -0.000011011 0.001342398 5 6 -0.000384527 0.000038164 0.000144919 6 6 -0.000184287 0.000000727 -0.000903455 7 6 -0.000384218 -0.000038135 0.000143830 8 6 -0.000623065 0.000012631 0.001341619 9 1 -0.000057147 0.000004267 0.000197353 10 1 -0.000031793 0.000003237 0.000013527 11 1 -0.000031747 -0.000003232 0.000013361 12 1 -0.000057126 -0.000004002 0.000197224 13 6 -0.000184192 -0.000002159 -0.000903641 14 6 -0.000196498 0.000131475 -0.001396490 15 1 -0.000033761 0.000089630 -0.000150536 16 6 -0.000196502 -0.000133669 -0.001396889 17 1 -0.000025975 0.000041852 -0.000180099 18 1 -0.000033716 -0.000089921 -0.000150505 19 1 -0.000025937 -0.000042074 -0.000179945 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983347 RMS 0.000670870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 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 49 Maximum DWI gradient std dev = 0.005124506 at pt 48 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 11.72265 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698839 0.000111 -0.142371 2 8 0 2.963364 0.000766 0.555775 3 8 0 1.698276 -0.000908 -1.587525 4 6 0 -3.072129 -0.697830 -0.116260 5 6 0 -1.887554 -1.412446 0.123169 6 6 0 -0.705482 -0.711760 0.334531 7 6 0 -1.887920 1.412148 0.121308 8 6 0 -3.072312 0.696910 -0.117167 9 1 0 -3.995420 -1.242398 -0.311147 10 1 0 -1.894138 -2.500632 0.120050 11 1 0 -1.894785 2.500327 0.116756 12 1 0 -3.995749 1.240981 -0.312751 13 6 0 -0.705663 0.712047 0.333571 14 6 0 0.652531 1.323924 0.441698 15 1 0 0.890118 1.638144 1.476285 16 6 0 0.652862 -1.323146 0.443542 17 1 0 0.748332 -2.251827 -0.150188 18 1 0 0.890505 -1.635849 1.478575 19 1 0 0.747753 2.251793 -0.153340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444449 0.000000 3 O 1.445155 2.488812 0.000000 4 C 4.821819 6.112843 5.040545 0.000000 5 C 3.863683 5.071068 4.216290 1.404002 0.000000 6 C 2.552441 3.743939 3.158745 2.409238 1.390299 7 C 3.863705 5.071067 4.216354 2.431214 2.824595 8 C 4.821830 6.112844 5.040577 1.394741 2.431213 9 H 5.830686 7.121917 5.965620 1.089496 2.158853 10 H 4.385437 5.481074 4.697858 2.166472 1.088210 11 H 4.385471 5.481073 4.697961 3.415940 3.912785 12 H 5.830704 7.121919 5.965673 2.156542 3.416897 13 C 2.552450 3.743936 3.158772 2.791105 2.440206 14 C 1.785603 2.665279 2.639415 4.274565 3.747162 15 H 2.440743 2.797623 3.567428 4.867482 4.341945 16 C 1.785601 2.665288 2.639401 3.818372 2.562095 17 H 2.444331 3.237118 2.834602 4.124558 2.779781 18 H 2.440745 2.797645 3.567422 4.373312 3.099137 19 H 2.444331 3.237113 2.834615 4.826298 4.521941 6 7 8 9 10 6 C 0.000000 7 C 2.440207 0.000000 8 C 2.791105 1.404002 0.000000 9 H 3.394432 3.416897 2.156542 0.000000 10 H 2.158464 3.912785 3.415940 2.486860 0.000000 11 H 3.432108 1.088210 2.166472 4.313207 5.000960 12 H 3.880467 2.158853 1.089495 2.483380 4.313207 13 C 1.423807 1.390299 2.409238 3.880466 3.432108 14 C 2.449428 2.562094 3.818368 5.362484 4.606106 15 H 3.061306 3.099118 4.373313 5.946505 5.169228 16 C 1.493579 3.747165 4.274570 4.709841 2.824593 17 H 2.172633 4.521974 4.826330 4.852632 2.667879 18 H 2.170243 4.341902 4.867452 5.218254 3.216780 19 H 3.336549 2.779785 4.124544 5.893383 5.444251 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 C 2.158464 3.394432 0.000000 14 C 2.824594 4.709838 1.493578 0.000000 15 H 3.216732 5.218245 2.170246 1.107046 0.000000 16 C 4.606109 5.362491 2.449427 2.647071 3.145170 17 H 5.444290 5.893423 3.336566 3.625673 4.218696 18 H 5.169173 5.946468 3.061275 3.145156 3.273994 19 H 2.667907 4.852624 2.172629 1.106381 1.747144 16 17 18 19 16 C 0.000000 17 H 1.106380 0.000000 18 H 1.107046 1.747144 0.000000 19 H 3.625668 4.503622 4.218683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858379 0.7079507 0.6311575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7851785146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000310 0.000000 -0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954963906930E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000849888 0.000000073 -0.000203417 2 8 -0.000818745 0.000001001 0.002062865 3 8 0.002882439 0.000001017 -0.000040175 4 6 -0.000584269 -0.000011076 0.001296664 5 6 -0.000364628 0.000037352 0.000143782 6 6 -0.000178324 0.000000409 -0.000868890 7 6 -0.000364365 -0.000037312 0.000142822 8 6 -0.000584066 0.000012651 0.001295973 9 1 -0.000052681 0.000004221 0.000190275 10 1 -0.000030105 0.000003172 0.000013423 11 1 -0.000030066 -0.000003166 0.000013276 12 1 -0.000052663 -0.000003966 0.000190163 13 6 -0.000178241 -0.000001772 -0.000869063 14 6 -0.000189481 0.000127261 -0.001360264 15 1 -0.000032230 0.000087209 -0.000148259 16 6 -0.000189482 -0.000129372 -0.001360603 17 1 -0.000025413 0.000042338 -0.000175247 18 1 -0.000032188 -0.000087486 -0.000148222 19 1 -0.000025377 -0.000042555 -0.000175105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882439 RMS 0.000648082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 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 49 Maximum DWI gradient std dev = 0.005346289 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 11.96698 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.701222 0.000112 -0.142926 2 8 0 2.958688 0.000772 0.568116 3 8 0 1.715323 -0.000902 -1.588006 4 6 0 -3.076756 -0.697836 -0.106055 5 6 0 -1.890354 -1.412310 0.124331 6 6 0 -0.706740 -0.711678 0.327712 7 6 0 -1.890717 1.412012 0.122462 8 6 0 -3.076938 0.696929 -0.106967 9 1 0 -4.001556 -1.242425 -0.293574 10 1 0 -1.896918 -2.500505 0.121332 11 1 0 -1.897562 2.500200 0.118024 12 1 0 -4.001881 1.241030 -0.295189 13 6 0 -0.706920 0.711954 0.326751 14 6 0 0.650972 1.324888 0.430923 15 1 0 0.887348 1.646793 1.463558 16 6 0 0.651303 -1.324126 0.432763 17 1 0 0.745981 -2.248910 -0.167383 18 1 0 0.887740 -1.644522 1.465855 19 1 0 0.745405 2.248853 -0.170523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444577 0.000000 3 O 1.445149 2.488940 0.000000 4 C 4.828826 6.113031 5.064180 0.000000 5 C 3.868562 5.070203 4.233801 1.403959 0.000000 6 C 2.554686 3.741756 3.168843 2.409424 1.390393 7 C 3.868581 5.070201 4.233858 2.431125 2.824322 8 C 4.828836 6.113031 5.064208 1.394766 2.431125 9 H 5.838516 7.122713 5.991630 1.089493 2.158861 10 H 4.389706 5.480229 4.713611 2.166411 1.088219 11 H 4.389735 5.480226 4.713702 3.415867 3.912522 12 H 5.838531 7.122714 5.991677 2.156579 3.416835 13 C 2.554694 3.741753 3.168867 2.791228 2.440079 14 C 1.785317 2.664143 2.639438 4.275011 3.747611 15 H 2.440234 2.793143 3.565457 4.865706 4.343646 16 C 1.785316 2.664151 2.639426 3.818507 2.561821 17 H 2.443600 3.240077 2.830430 4.125884 2.781234 18 H 2.440235 2.793163 3.565451 4.368563 3.093770 19 H 2.443601 3.240073 2.830442 4.826599 4.520871 6 7 8 9 10 6 C 0.000000 7 C 2.440079 0.000000 8 C 2.791229 1.403959 0.000000 9 H 3.394629 3.416835 2.156579 0.000000 10 H 2.158476 3.912522 3.415867 2.486848 0.000000 11 H 3.431936 1.088219 2.166411 4.313171 5.000706 12 H 3.880597 2.158861 1.089493 2.483456 4.313171 13 C 1.423632 1.390393 2.409424 3.880597 3.431936 14 C 2.449823 2.561821 3.818504 5.363023 4.606649 15 H 3.064905 3.093753 4.368564 5.944449 5.172406 16 C 1.493456 3.747614 4.275015 4.709920 2.823878 17 H 2.172235 4.520901 4.826627 4.854693 2.670500 18 H 2.169777 4.343607 4.865679 5.211764 3.208545 19 H 3.334922 2.781238 4.125871 5.893878 5.442743 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 C 2.158476 3.394629 0.000000 14 C 2.823878 4.709917 1.493456 0.000000 15 H 3.208502 5.211756 2.169780 1.107173 0.000000 16 C 4.606652 5.363028 2.449823 2.649015 3.153508 17 H 5.442778 5.893914 3.334938 3.624780 4.225690 18 H 5.172356 5.944416 3.064878 3.153496 3.291316 19 H 2.670526 4.854686 2.172231 1.106511 1.747239 16 17 18 19 16 C 0.000000 17 H 1.106510 0.000000 18 H 1.107173 1.747239 0.000000 19 H 3.624775 4.497765 4.225679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881696 0.7064029 0.6296525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6982784853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000303 0.000000 -0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958245579849E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000803494 0.000000053 -0.000198979 2 8 -0.000827662 0.000000970 0.001983846 3 8 0.002782626 0.000000948 -0.000013333 4 6 -0.000546927 -0.000011025 0.001251747 5 6 -0.000345190 0.000036549 0.000142333 6 6 -0.000172399 -0.000000032 -0.000835274 7 6 -0.000344968 -0.000036494 0.000141483 8 6 -0.000546754 0.000012554 0.001251136 9 1 -0.000048419 0.000004178 0.000183358 10 1 -0.000028466 0.000003107 0.000013279 11 1 -0.000028434 -0.000003101 0.000013149 12 1 -0.000048405 -0.000003932 0.000183259 13 6 -0.000172327 -0.000001266 -0.000835425 14 6 -0.000182524 0.000122992 -0.001323967 15 1 -0.000030765 0.000084735 -0.000145931 16 6 -0.000182522 -0.000125024 -0.001324250 17 1 -0.000024834 0.000042789 -0.000170338 18 1 -0.000030726 -0.000085000 -0.000145889 19 1 -0.000024800 -0.000043000 -0.000170206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782626 RMS 0.000625698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 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 49 Maximum DWI gradient std dev = 0.005583289 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 12.21131 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.703545 0.000112 -0.143486 2 8 0 2.953800 0.000779 0.580410 3 8 0 1.732356 -0.000897 -1.588346 4 6 0 -3.081243 -0.697843 -0.095858 5 6 0 -1.893094 -1.412174 0.125520 6 6 0 -0.707994 -0.711596 0.320927 7 6 0 -1.893456 1.411877 0.123645 8 6 0 -3.081424 0.696948 -0.096775 9 1 0 -4.007485 -1.242451 -0.276045 10 1 0 -1.899637 -2.500379 0.122644 11 1 0 -1.900277 2.500075 0.119324 12 1 0 -4.007808 1.241079 -0.277669 13 6 0 -0.708173 0.711862 0.319964 14 6 0 0.649415 1.325849 0.420068 15 1 0 0.884628 1.655523 1.450651 16 6 0 0.649747 -1.325104 0.421907 17 1 0 0.743609 -2.245883 -0.184729 18 1 0 0.885024 -1.653277 1.452954 19 1 0 0.743036 2.245802 -0.187856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444702 0.000000 3 O 1.445147 2.489062 0.000000 4 C 4.835660 6.112868 5.087632 0.000000 5 C 3.873336 5.069097 4.251227 1.403914 0.000000 6 C 2.556898 3.739458 3.178951 2.409608 1.390488 7 C 3.873352 5.069095 4.251277 2.431037 2.824052 8 C 4.835669 6.112868 5.087657 1.394792 2.431037 9 H 5.846144 7.123105 6.017422 1.089490 2.158867 10 H 4.393882 5.479159 4.729299 2.166350 1.088228 11 H 4.393907 5.479156 4.729379 3.415796 3.912261 12 H 5.846158 7.123105 6.017463 2.156617 3.416772 13 C 2.556905 3.739455 3.178971 2.791351 2.439954 14 C 1.785038 2.663026 2.639459 4.275433 3.748051 15 H 2.439730 2.788722 3.563408 4.863966 4.345398 16 C 1.785037 2.663034 2.639448 3.818615 2.561536 17 H 2.442881 3.243126 2.826256 4.127205 2.782720 18 H 2.439732 2.788739 3.563402 4.363823 3.088390 19 H 2.442882 3.243123 2.826267 4.826864 4.519754 6 7 8 9 10 6 C 0.000000 7 C 2.439954 0.000000 8 C 2.791351 1.403914 0.000000 9 H 3.394823 3.416772 2.156617 0.000000 10 H 2.158489 3.912261 3.415796 2.486837 0.000000 11 H 3.431765 1.088228 2.166350 4.313136 5.000455 12 H 3.880725 2.158867 1.089490 2.483530 4.313136 13 C 1.423458 1.390488 2.409608 3.880725 3.431765 14 C 2.450218 2.561535 3.818613 5.363530 4.607184 15 H 3.068546 3.088375 4.363824 5.942433 5.175641 16 C 1.493334 3.748053 4.275436 4.709965 2.823151 17 H 2.171837 4.519780 4.826890 4.856759 2.673199 18 H 2.169321 4.345363 4.863941 5.205273 3.200257 19 H 3.333249 2.782724 4.127194 5.894331 5.441173 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 C 2.158489 3.394823 0.000000 14 C 2.823152 4.709963 1.493334 0.000000 15 H 3.200219 5.205265 2.169324 1.107299 0.000000 16 C 4.607187 5.363535 2.450218 2.650953 3.161901 17 H 5.441204 5.894362 3.333263 3.623799 4.232649 18 H 5.175597 5.942403 3.068521 3.161891 3.308801 19 H 2.673222 4.856753 2.171834 1.106640 1.747336 16 17 18 19 16 C 0.000000 17 H 1.106639 0.000000 18 H 1.107299 1.747337 0.000000 19 H 3.623794 4.491686 4.232639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904137 0.7048949 0.6281869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6134621008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000297 0.000000 -0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961415299314E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000758911 0.000000038 -0.000194266 2 8 -0.000834525 0.000000940 0.001906104 3 8 0.002684006 0.000000882 0.000012218 4 6 -0.000511145 -0.000011004 0.001207652 5 6 -0.000326381 0.000035752 0.000140580 6 6 -0.000166446 -0.000000444 -0.000802536 7 6 -0.000326195 -0.000035689 0.000139838 8 6 -0.000510998 0.000012487 0.001207108 9 1 -0.000044354 0.000004136 0.000176591 10 1 -0.000026878 0.000003044 0.000013102 11 1 -0.000026851 -0.000003036 0.000012987 12 1 -0.000044343 -0.000003899 0.000176504 13 6 -0.000166384 -0.000000793 -0.000802676 14 6 -0.000175640 0.000118689 -0.001287636 15 1 -0.000029364 0.000082212 -0.000143555 16 6 -0.000175636 -0.000120645 -0.001287872 17 1 -0.000024240 0.000043201 -0.000165378 18 1 -0.000029328 -0.000082466 -0.000143509 19 1 -0.000024209 -0.000043408 -0.000165255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684006 RMS 0.000603720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 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 49 Maximum DWI gradient std dev = 0.005836169 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 12.45563 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.705810 0.000112 -0.144052 2 8 0 2.948701 0.000785 0.592654 3 8 0 1.749373 -0.000892 -1.588544 4 6 0 -3.085591 -0.697851 -0.085670 5 6 0 -1.895775 -1.412041 0.126735 6 6 0 -0.709244 -0.711514 0.314175 7 6 0 -1.896135 1.411744 0.124853 8 6 0 -3.085770 0.696968 -0.086591 9 1 0 -4.013209 -1.242476 -0.258558 10 1 0 -1.902293 -2.500254 0.123983 11 1 0 -1.902931 2.499951 0.120651 12 1 0 -4.013530 1.241126 -0.260191 13 6 0 -0.709423 0.711770 0.313211 14 6 0 0.647861 1.326806 0.409136 15 1 0 0.881958 1.664332 1.437563 16 6 0 0.648192 -1.326077 0.410973 17 1 0 0.741216 -2.242742 -0.202222 18 1 0 0.882358 -1.662110 1.439873 19 1 0 0.740645 2.242638 -0.205338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444823 0.000000 3 O 1.445149 2.489179 0.000000 4 C 4.842322 6.112356 5.110896 0.000000 5 C 3.878004 5.067752 4.268563 1.403868 0.000000 6 C 2.559076 3.737042 3.189062 2.409790 1.390585 7 C 3.878018 5.067749 4.268606 2.430949 2.823785 8 C 4.842329 6.112356 5.110918 1.394819 2.430949 9 H 5.853573 7.123093 6.042992 1.089488 2.158873 10 H 4.397964 5.477864 4.744916 2.166289 1.088237 11 H 4.397985 5.477860 4.744985 3.415727 3.912003 12 H 5.853585 7.123093 6.043028 2.156655 3.416708 13 C 2.559081 3.737039 3.189081 2.791471 2.439831 14 C 1.784766 2.661931 2.639476 4.275831 3.748482 15 H 2.439234 2.784365 3.561278 4.862262 4.347199 16 C 1.784765 2.661938 2.639467 3.818698 2.561240 17 H 2.442175 3.246264 2.822085 4.128525 2.784241 18 H 2.439236 2.784380 3.561273 4.359093 3.083000 19 H 2.442176 3.246261 2.822094 4.827098 4.518590 6 7 8 9 10 6 C 0.000000 7 C 2.439831 0.000000 8 C 2.791471 1.403868 0.000000 9 H 3.395016 3.416708 2.156655 0.000000 10 H 2.158502 3.912003 3.415727 2.486827 0.000000 11 H 3.431596 1.088237 2.166289 4.313101 5.000207 12 H 3.880851 2.158873 1.089488 2.483603 4.313101 13 C 1.423284 1.390585 2.409790 3.880851 3.431596 14 C 2.450612 2.561239 3.818696 5.364010 4.607710 15 H 3.072226 3.082987 4.359095 5.940457 5.178931 16 C 1.493214 3.748484 4.275834 4.709981 2.822416 17 H 2.171441 4.518613 4.827120 4.858834 2.675979 18 H 2.168876 4.347169 4.862240 5.198782 3.191917 19 H 3.331528 2.784245 4.128516 5.894742 5.439540 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 C 2.158502 3.395016 0.000000 14 C 2.822416 4.709979 1.493214 0.000000 15 H 3.191884 5.198776 2.168879 1.107423 0.000000 16 C 4.607712 5.364014 2.450612 2.652884 3.170344 17 H 5.439568 5.894769 3.331541 3.622726 4.239567 18 H 5.178893 5.940430 3.072204 3.170335 3.326443 19 H 2.675999 4.858828 2.171438 1.106768 1.747435 16 17 18 19 16 C 0.000000 17 H 1.106768 0.000000 18 H 1.107423 1.747435 0.000000 19 H 3.622722 4.485381 4.239558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925724 0.7034264 0.6267605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5307346036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000291 0.000000 -0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964475014051E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000716093 0.000000025 -0.000189337 2 8 -0.000839417 0.000000912 0.001829684 3 8 0.002586659 0.000000821 0.000036456 4 6 -0.000476903 -0.000010969 0.001164353 5 6 -0.000308160 0.000034966 0.000138580 6 6 -0.000160507 -0.000000869 -0.000770655 7 6 -0.000308002 -0.000034893 0.000137930 8 6 -0.000476778 0.000012407 0.001163874 9 1 -0.000040482 0.000004096 0.000169970 10 1 -0.000025341 0.000002981 0.000012896 11 1 -0.000025318 -0.000002973 0.000012795 12 1 -0.000040474 -0.000003867 0.000169894 13 6 -0.000160455 -0.000000311 -0.000770776 14 6 -0.000168836 0.000114359 -0.001251310 15 1 -0.000028023 0.000079645 -0.000141134 16 6 -0.000168829 -0.000116242 -0.001251502 17 1 -0.000023634 0.000043575 -0.000160374 18 1 -0.000027990 -0.000079888 -0.000141085 19 1 -0.000023606 -0.000043776 -0.000160259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586659 RMS 0.000582151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 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 49 Maximum DWI gradient std dev = 0.006106150 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 12.69996 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708016 0.000112 -0.144622 2 8 0 2.943392 0.000791 0.604846 3 8 0 1.766370 -0.000887 -1.588596 4 6 0 -3.089799 -0.697859 -0.075491 5 6 0 -1.898395 -1.411908 0.127975 6 6 0 -0.710488 -0.711433 0.307454 7 6 0 -1.898753 1.411612 0.126087 8 6 0 -3.089978 0.696989 -0.076416 9 1 0 -4.018730 -1.242501 -0.241112 10 1 0 -1.904887 -2.500131 0.125348 11 1 0 -1.905522 2.499829 0.122006 12 1 0 -4.019049 1.241173 -0.242753 13 6 0 -0.710667 0.711679 0.306490 14 6 0 0.646309 1.327758 0.398128 15 1 0 0.879337 1.673216 1.424293 16 6 0 0.646640 -1.327046 0.399963 17 1 0 0.738802 -2.239486 -0.219857 18 1 0 0.879741 -1.671017 1.426611 19 1 0 0.738234 2.239357 -0.222963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444941 0.000000 3 O 1.445154 2.489291 0.000000 4 C 4.848812 6.111495 5.133969 0.000000 5 C 3.882565 5.066165 4.285802 1.403820 0.000000 6 C 2.561217 3.734507 3.199174 2.409969 1.390684 7 C 3.882576 5.066162 4.285840 2.430863 2.823522 8 C 4.848818 6.111494 5.133988 1.394848 2.430863 9 H 5.860804 7.122680 6.068336 1.089485 2.158876 10 H 4.401950 5.476343 4.760458 2.166227 1.088245 11 H 4.401969 5.476339 4.760518 3.415659 3.911748 12 H 5.860813 7.122679 6.068367 2.156693 3.416644 13 C 2.561221 3.734505 3.199189 2.791590 2.439711 14 C 1.784501 2.660858 2.639490 4.276207 3.748903 15 H 2.438746 2.780076 3.559066 4.860596 4.349049 16 C 1.784500 2.660864 2.639482 3.818758 2.560934 17 H 2.441482 3.249490 2.817919 4.129848 2.785800 18 H 2.438747 2.780089 3.559062 4.354377 3.077602 19 H 2.441482 3.249488 2.817927 4.827300 4.517379 6 7 8 9 10 6 C 0.000000 7 C 2.439711 0.000000 8 C 2.791591 1.403820 0.000000 9 H 3.395206 3.416644 2.156693 0.000000 10 H 2.158516 3.911749 3.415659 2.486818 0.000000 11 H 3.431428 1.088245 2.166227 4.313066 4.999961 12 H 3.880976 2.158876 1.089485 2.483674 4.313066 13 C 1.423112 1.390684 2.409969 3.880975 3.431428 14 C 2.451004 2.560934 3.818757 5.364462 4.608226 15 H 3.075943 3.077590 4.354378 5.938522 5.182277 16 C 1.493096 3.748905 4.276210 4.709969 2.821672 17 H 2.171047 4.517399 4.827320 4.860921 2.678842 18 H 2.168442 4.349022 4.860577 5.192297 3.183531 19 H 3.329760 2.785803 4.129840 5.895114 5.437845 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 C 2.158517 3.395206 0.000000 14 C 2.821672 4.709967 1.493096 0.000000 15 H 3.183501 5.192292 2.168444 1.107546 0.000000 16 C 4.608228 5.364465 2.451004 2.654805 3.178832 17 H 5.437869 5.895139 3.329771 3.621559 4.246436 18 H 5.182243 5.938499 3.075924 3.178824 3.344234 19 H 2.678860 4.860916 2.171045 1.106896 1.747535 16 17 18 19 16 C 0.000000 17 H 1.106895 0.000000 18 H 1.107546 1.747535 0.000000 19 H 3.621555 4.478844 4.246428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946475 0.7019975 0.6253729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4501004898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000285 0.000000 -0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967426671768E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000674997 0.000000015 -0.000184237 2 8 -0.000842411 0.000000883 0.001754626 3 8 0.002490657 0.000000765 0.000059366 4 6 -0.000444158 -0.000010925 0.001121845 5 6 -0.000290529 0.000034189 0.000136361 6 6 -0.000154592 -0.000001300 -0.000739597 7 6 -0.000290397 -0.000034108 0.000135797 8 6 -0.000444053 0.000012319 0.001121423 9 1 -0.000036795 0.000004057 0.000163491 10 1 -0.000023855 0.000002919 0.000012667 11 1 -0.000023836 -0.000002910 0.000012579 12 1 -0.000036789 -0.000003836 0.000163425 13 6 -0.000154548 0.000000177 -0.000739704 14 6 -0.000162120 0.000110015 -0.001215020 15 1 -0.000026739 0.000077037 -0.000138671 16 6 -0.000162111 -0.000111829 -0.001215175 17 1 -0.000023020 0.000043909 -0.000155333 18 1 -0.000026708 -0.000077270 -0.000138619 19 1 -0.000022992 -0.000044105 -0.000155225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490657 RMS 0.000560989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 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 49 Maximum DWI gradient std dev = 0.006394422 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 12.94429 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.710162 0.000112 -0.145195 2 8 0 2.937873 0.000797 0.616982 3 8 0 1.783343 -0.000882 -1.588502 4 6 0 -3.093869 -0.697867 -0.065321 5 6 0 -1.900953 -1.411778 0.129239 6 6 0 -0.711727 -0.711352 0.300766 7 6 0 -1.901310 1.411483 0.127346 8 6 0 -3.094047 0.697010 -0.066250 9 1 0 -4.024050 -1.242524 -0.223708 10 1 0 -1.907417 -2.500010 0.126737 11 1 0 -1.908049 2.499708 0.123386 12 1 0 -4.024367 1.241218 -0.225356 13 6 0 -0.711905 0.711588 0.299801 14 6 0 0.644761 1.328704 0.387046 15 1 0 0.876764 1.682172 1.410843 16 6 0 0.645092 -1.328009 0.388879 17 1 0 0.736370 -2.236111 -0.237631 18 1 0 0.877171 -1.679996 1.413169 19 1 0 0.735804 2.235959 -0.240726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445056 0.000000 3 O 1.445161 2.489398 0.000000 4 C 4.855129 6.110285 5.156847 0.000000 5 C 3.887017 5.064336 4.302941 1.403770 0.000000 6 C 2.563320 3.731853 3.209280 2.410146 1.390783 7 C 3.887027 5.064333 4.302973 2.430777 2.823261 8 C 4.855134 6.110284 5.156864 1.394878 2.430777 9 H 5.867836 7.121866 6.093451 1.089483 2.158879 10 H 4.405841 5.474596 4.775918 2.166166 1.088254 11 H 4.405857 5.474592 4.775970 3.415592 3.911497 12 H 5.867844 7.121865 6.093478 2.156731 3.416579 13 C 2.563324 3.731850 3.209294 2.791708 2.439592 14 C 1.784242 2.659807 2.639500 4.276562 3.749315 15 H 2.438264 2.775861 3.556772 4.858968 4.350948 16 C 1.784241 2.659812 2.639492 3.818797 2.560620 17 H 2.440801 3.252805 2.813762 4.131177 2.787399 18 H 2.438265 2.775873 3.556769 4.349675 3.072197 19 H 2.440802 3.252802 2.813769 4.827474 4.516121 6 7 8 9 10 6 C 0.000000 7 C 2.439592 0.000000 8 C 2.791708 1.403770 0.000000 9 H 3.395394 3.416579 2.156732 0.000000 10 H 2.158531 3.911497 3.415592 2.486809 0.000000 11 H 3.431262 1.088254 2.166166 4.313031 4.999719 12 H 3.881098 2.158879 1.089483 2.483743 4.313031 13 C 1.422940 1.390783 2.410146 3.881097 3.431262 14 C 2.451394 2.560620 3.818795 5.364888 4.608733 15 H 3.079696 3.072187 4.349676 5.936630 5.185675 16 C 1.492979 3.749317 4.276564 4.709931 2.820923 17 H 2.170656 4.516139 4.827491 4.863024 2.681793 18 H 2.168019 4.350924 4.858952 5.185819 3.175100 19 H 3.327943 2.787402 4.131170 5.895451 5.436087 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 C 2.158531 3.395394 0.000000 14 C 2.820923 4.709930 1.492979 0.000000 15 H 3.175074 5.185814 2.168021 1.107667 0.000000 16 C 4.608735 5.364891 2.451394 2.656714 3.187361 17 H 5.436109 5.895472 3.327952 3.620293 4.253248 18 H 5.185646 5.936609 3.079680 3.187353 3.362168 19 H 2.681809 4.863020 2.170654 1.107022 1.747636 16 17 18 19 16 C 0.000000 17 H 1.107022 0.000000 18 H 1.107667 1.747636 0.000000 19 H 3.620290 4.472072 4.253241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966407 0.7006079 0.6240240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3715635900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000278 0.000000 -0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970272217217E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000635584 0.000000003 -0.000179003 2 8 -0.000843580 0.000000856 0.001680964 3 8 0.002396054 0.000000715 0.000080943 4 6 -0.000412872 -0.000010871 0.001080120 5 6 -0.000273484 0.000033421 0.000133949 6 6 -0.000148718 -0.000001739 -0.000709340 7 6 -0.000273376 -0.000033335 0.000133463 8 6 -0.000412784 0.000012220 0.001079752 9 1 -0.000033290 0.000004019 0.000157151 10 1 -0.000022421 0.000002857 0.000012418 11 1 -0.000022406 -0.000002848 0.000012342 12 1 -0.000033285 -0.000003807 0.000157095 13 6 -0.000148677 0.000000669 -0.000709439 14 6 -0.000155499 0.000105666 -0.001178797 15 1 -0.000025510 0.000074393 -0.000136168 16 6 -0.000155489 -0.000107411 -0.001178918 17 1 -0.000022396 0.000044203 -0.000150261 18 1 -0.000025482 -0.000074618 -0.000136114 19 1 -0.000022371 -0.000044393 -0.000150159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396054 RMS 0.000540235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 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 49 Maximum DWI gradient std dev = 0.006702154 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 13.18862 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.712250 0.000112 -0.145772 2 8 0 2.932144 0.000803 0.629061 3 8 0 1.800289 -0.000877 -1.588260 4 6 0 -3.097801 -0.697877 -0.055161 5 6 0 -1.903449 -1.411649 0.130526 6 6 0 -0.712958 -0.711272 0.294109 7 6 0 -1.903805 1.411355 0.128629 8 6 0 -3.097978 0.697032 -0.056093 9 1 0 -4.029168 -1.242547 -0.206346 10 1 0 -1.909882 -2.499890 0.128150 11 1 0 -1.910512 2.499590 0.124791 12 1 0 -4.029484 1.241263 -0.208001 13 6 0 -0.713136 0.711498 0.293143 14 6 0 0.643216 1.329644 0.375889 15 1 0 0.874238 1.691195 1.397212 16 6 0 0.643547 -1.328965 0.377722 17 1 0 0.733920 -2.232617 -0.255540 18 1 0 0.874649 -1.689042 1.399547 19 1 0 0.733355 2.232440 -0.258625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445168 0.000000 3 O 1.445172 2.489501 0.000000 4 C 4.861275 6.108728 5.179526 0.000000 5 C 3.891361 5.062264 4.319974 1.403720 0.000000 6 C 2.565385 3.729077 3.219377 2.410320 1.390883 7 C 3.891369 5.062261 4.320002 2.430692 2.823005 8 C 4.861279 6.108727 5.179540 1.394909 2.430692 9 H 5.874671 7.120653 6.118334 1.089480 2.158880 10 H 4.409635 5.472622 4.791294 2.166104 1.088262 11 H 4.409648 5.472618 4.791339 3.415528 3.911250 12 H 5.874678 7.120652 6.118357 2.156770 3.416515 13 C 2.565388 3.729075 3.219389 2.791824 2.439476 14 C 1.783990 2.658779 2.639505 4.276897 3.749719 15 H 2.437791 2.771724 3.554394 4.857380 4.352893 16 C 1.783989 2.658784 2.639499 3.818815 2.560299 17 H 2.440135 3.256206 2.809617 4.132513 2.789040 18 H 2.437791 2.771734 3.554392 4.344990 3.066788 19 H 2.440135 3.256204 2.809624 4.827620 4.514816 6 7 8 9 10 6 C 0.000000 7 C 2.439476 0.000000 8 C 2.791824 1.403720 0.000000 9 H 3.395579 3.416515 2.156770 0.000000 10 H 2.158547 3.911250 3.415528 2.486801 0.000000 11 H 3.431098 1.088262 2.166104 4.312997 4.999481 12 H 3.881218 2.158880 1.089480 2.483810 4.312997 13 C 1.422770 1.390883 2.410320 3.881217 3.431098 14 C 2.451781 2.560298 3.818813 5.365290 4.609231 15 H 3.083484 3.066779 4.344991 5.934781 5.189126 16 C 1.492864 3.749720 4.276899 4.709870 2.820168 17 H 2.170267 4.514832 4.827635 4.865148 2.684835 18 H 2.167608 4.352872 4.857365 5.179351 3.166628 19 H 3.326076 2.789043 4.132507 5.895753 5.434266 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 C 2.158547 3.395579 0.000000 14 C 2.820168 4.709868 1.492864 0.000000 15 H 3.166605 5.179347 2.167609 1.107786 0.000000 16 C 4.609232 5.365292 2.451781 2.658609 3.195925 17 H 5.434285 5.895771 3.326084 3.618927 4.259997 18 H 5.189100 5.934763 3.083469 3.195919 3.380237 19 H 2.684849 4.865145 2.170266 1.107148 1.747739 16 17 18 19 16 C 0.000000 17 H 1.107147 0.000000 18 H 1.107786 1.747739 0.000000 19 H 3.618924 4.465058 4.259991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985540 0.6992576 0.6227136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2951276185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000272 0.000000 -0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973013589763E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000597846 -0.000000005 -0.000173653 2 8 -0.000843006 0.000000828 0.001608716 3 8 0.002302903 0.000000669 0.000101181 4 6 -0.000383022 -0.000010780 0.001039177 5 6 -0.000257000 0.000032660 0.000131372 6 6 -0.000142900 -0.000002205 -0.000679872 7 6 -0.000256910 -0.000032568 0.000130954 8 6 -0.000382950 0.000012084 0.001038853 9 1 -0.000029964 0.000003980 0.000150948 10 1 -0.000021037 0.000002798 0.000012151 11 1 -0.000021024 -0.000002788 0.000012086 12 1 -0.000029961 -0.000003776 0.000150900 13 6 -0.000142869 0.000001185 -0.000679954 14 6 -0.000148980 0.000101322 -0.001142670 15 1 -0.000024336 0.000071719 -0.000133628 16 6 -0.000148970 -0.000103003 -0.001142762 17 1 -0.000021766 0.000044453 -0.000145161 18 1 -0.000024310 -0.000071935 -0.000133572 19 1 -0.000021743 -0.000044638 -0.000145065 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302903 RMS 0.000519888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 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 49 Maximum DWI gradient std dev = 0.007030665 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 13.43294 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714279 0.000112 -0.146352 2 8 0 2.926207 0.000810 0.641080 3 8 0 1.817205 -0.000873 -1.587868 4 6 0 -3.101595 -0.697886 -0.045011 5 6 0 -1.905881 -1.411523 0.131835 6 6 0 -0.714182 -0.711192 0.287483 7 6 0 -1.906236 1.411229 0.129934 8 6 0 -3.101771 0.697054 -0.045946 9 1 0 -4.034088 -1.242568 -0.189026 10 1 0 -1.912281 -2.499772 0.129585 11 1 0 -1.912910 2.499473 0.126219 12 1 0 -4.034402 1.241307 -0.190686 13 6 0 -0.714360 0.711409 0.286516 14 6 0 0.641675 1.330575 0.364661 15 1 0 0.871759 1.700281 1.383399 16 6 0 0.642006 -1.329912 0.366492 17 1 0 0.731452 -2.229000 -0.273579 18 1 0 0.872173 -1.698151 1.385743 19 1 0 0.730890 2.228799 -0.276654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445275 0.000000 3 O 1.445186 2.489598 0.000000 4 C 4.867249 6.106823 5.202002 0.000000 5 C 3.895594 5.059949 4.336898 1.403668 0.000000 6 C 2.567409 3.726179 3.229461 2.410491 1.390983 7 C 3.895602 5.059946 4.336922 2.430608 2.822753 8 C 4.867252 6.106822 5.202014 1.394941 2.430608 9 H 5.881309 7.119043 6.142980 1.089478 2.158880 10 H 4.413332 5.470421 4.806580 2.166043 1.088270 11 H 4.413343 5.470416 4.806618 3.415464 3.911006 12 H 5.881315 7.119041 6.142999 2.156808 3.416450 13 C 2.567412 3.726177 3.229471 2.791937 2.439362 14 C 1.783745 2.657775 2.639506 4.277213 3.750113 15 H 2.437325 2.767670 3.551932 4.855832 4.354884 16 C 1.783744 2.657779 2.639501 3.818814 2.559971 17 H 2.439483 3.259693 2.805489 4.133860 2.790727 18 H 2.437326 2.767679 3.551930 4.340325 3.061376 19 H 2.439483 3.259692 2.805494 4.827741 4.513465 6 7 8 9 10 6 C 0.000000 7 C 2.439362 0.000000 8 C 2.791937 1.403668 0.000000 9 H 3.395762 3.416450 2.156808 0.000000 10 H 2.158562 3.911006 3.415464 2.486793 0.000000 11 H 3.430937 1.088270 2.166043 4.312963 4.999246 12 H 3.881335 2.158880 1.089478 2.483876 4.312963 13 C 1.422602 1.390984 2.410491 3.881335 3.430937 14 C 2.452166 2.559971 3.818813 5.365668 4.609719 15 H 3.087304 3.061369 4.340326 5.932977 5.192627 16 C 1.492750 3.750114 4.277215 4.709786 2.819411 17 H 2.169882 4.513479 4.827754 4.867296 2.687970 18 H 2.167207 4.354866 4.855819 5.172896 3.158119 19 H 3.324159 2.790729 4.133855 5.896023 5.432382 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 C 2.158562 3.395762 0.000000 14 C 2.819411 4.709785 1.492750 0.000000 15 H 3.158099 5.172893 2.167209 1.107903 0.000000 16 C 4.609720 5.365670 2.452166 2.660488 3.204521 17 H 5.432398 5.896039 3.324166 3.617455 4.266675 18 H 5.192604 5.932961 3.087291 3.204516 3.398433 19 H 2.687982 4.867293 2.169880 1.107272 1.747842 16 17 18 19 16 C 0.000000 17 H 1.107272 0.000000 18 H 1.107903 1.747842 0.000000 19 H 3.617453 4.457800 4.266669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003889 0.6979463 0.6214414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2207949490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000266 0.000000 -0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975652721040E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000561674 -0.000000012 -0.000168234 2 8 -0.000840716 0.000000800 0.001537925 3 8 0.002211249 0.000000627 0.000120091 4 6 -0.000354539 -0.000010713 0.000999009 5 6 -0.000241136 0.000031916 0.000128635 6 6 -0.000137130 -0.000002649 -0.000651170 7 6 -0.000241061 -0.000031821 0.000128280 8 6 -0.000354478 0.000011973 0.000998729 9 1 -0.000026803 0.000003944 0.000144882 10 1 -0.000019706 0.000002738 0.000011872 11 1 -0.000019696 -0.000002729 0.000011816 12 1 -0.000026800 -0.000003747 0.000144841 13 6 -0.000137102 0.000001677 -0.000651245 14 6 -0.000142562 0.000096992 -0.001106663 15 1 -0.000023212 0.000069016 -0.000131050 16 6 -0.000142551 -0.000098609 -0.001106729 17 1 -0.000021132 0.000044660 -0.000140044 18 1 -0.000023188 -0.000069223 -0.000130993 19 1 -0.000021110 -0.000044840 -0.000139952 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211249 RMS 0.000499945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 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 49 Maximum DWI gradient std dev = 0.007382130 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 13.67727 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.716248 0.000112 -0.146935 2 8 0 2.920062 0.000816 0.653037 3 8 0 1.834087 -0.000868 -1.587325 4 6 0 -3.105251 -0.697896 -0.034872 5 6 0 -1.908249 -1.411398 0.133167 6 6 0 -0.715397 -0.711114 0.280887 7 6 0 -1.908603 1.411106 0.131262 8 6 0 -3.105426 0.697077 -0.035809 9 1 0 -4.038810 -1.242589 -0.171748 10 1 0 -1.914614 -2.499656 0.131042 11 1 0 -1.915242 2.499358 0.127669 12 1 0 -4.039123 1.241350 -0.173414 13 6 0 -0.715575 0.711321 0.279920 14 6 0 0.640138 1.331497 0.353362 15 1 0 0.869326 1.709427 1.369406 16 6 0 0.640470 -1.330851 0.355193 17 1 0 0.728969 -2.225259 -0.291743 18 1 0 0.869744 -1.707320 1.371760 19 1 0 0.728408 2.225033 -0.294809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445379 0.000000 3 O 1.445203 2.489692 0.000000 4 C 4.873051 6.104572 5.224272 0.000000 5 C 3.899717 5.057390 4.353707 1.403615 0.000000 6 C 2.569391 3.723157 3.239527 2.410660 1.391084 7 C 3.899723 5.057387 4.353728 2.430526 2.822505 8 C 4.873054 6.104571 5.224282 1.394973 2.430526 9 H 5.887751 7.117037 6.167386 1.089476 2.158879 10 H 4.416930 5.467991 4.821772 2.165983 1.088279 11 H 4.416940 5.467987 4.821805 3.415403 3.910766 12 H 5.887756 7.117035 6.167402 2.156847 3.416386 13 C 2.569394 3.723155 3.239536 2.792049 2.439251 14 C 1.783506 2.656796 2.639503 4.277511 3.750498 15 H 2.436868 2.763703 3.549385 4.854324 4.356921 16 C 1.783506 2.656800 2.639498 3.818796 2.559639 17 H 2.438845 3.263266 2.801381 4.135221 2.792460 18 H 2.436868 2.763711 3.549383 4.335681 3.055965 19 H 2.438845 3.263265 2.801386 4.827838 4.512068 6 7 8 9 10 6 C 0.000000 7 C 2.439251 0.000000 8 C 2.792049 1.403615 0.000000 9 H 3.395941 3.416386 2.156847 0.000000 10 H 2.158578 3.910766 3.415403 2.486786 0.000000 11 H 3.430777 1.088279 2.165983 4.312929 4.999015 12 H 3.881451 2.158879 1.089476 2.483940 4.312929 13 C 1.422435 1.391084 2.410660 3.881450 3.430777 14 C 2.452547 2.559638 3.818795 5.366024 4.610197 15 H 3.091155 3.055959 4.335682 5.931218 5.196177 16 C 1.492639 3.750499 4.277512 4.709683 2.818653 17 H 2.169500 4.512080 4.827850 4.869471 2.691202 18 H 2.166818 4.356905 4.854313 5.166458 3.149575 19 H 3.322192 2.792462 4.135217 5.896263 5.430433 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 C 2.158578 3.395941 0.000000 14 C 2.818653 4.709682 1.492639 0.000000 15 H 3.149558 5.166455 2.166819 1.108018 0.000000 16 C 4.610198 5.366025 2.452547 2.662348 3.213144 17 H 5.430447 5.896276 3.322198 3.615876 4.273274 18 H 5.196157 5.931205 3.091144 3.213139 3.416748 19 H 2.691213 4.869469 2.169499 1.107395 1.747947 16 17 18 19 16 C 0.000000 17 H 1.107395 0.000000 18 H 1.108018 1.747947 0.000000 19 H 3.615874 4.450293 4.273269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021473 0.6966741 0.6202073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1485684518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000259 0.000000 -0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978191532522E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000527070 -0.000000018 -0.000162759 2 8 -0.000836794 0.000000772 0.001468601 3 8 0.002121129 0.000000589 0.000137678 4 6 -0.000327405 -0.000010636 0.000959618 5 6 -0.000225850 0.000031185 0.000125761 6 6 -0.000131429 -0.000003096 -0.000623226 7 6 -0.000225789 -0.000031087 0.000125461 8 6 -0.000327356 0.000011853 0.000959377 9 1 -0.000023805 0.000003908 0.000138950 10 1 -0.000018427 0.000002680 0.000011580 11 1 -0.000018418 -0.000002670 0.000011532 12 1 -0.000023804 -0.000003720 0.000138915 13 6 -0.000131406 0.000002171 -0.000623292 14 6 -0.000136256 0.000092685 -0.001070799 15 1 -0.000022138 0.000066288 -0.000128438 16 6 -0.000136244 -0.000094240 -0.001070844 17 1 -0.000020493 0.000044822 -0.000134910 18 1 -0.000022115 -0.000066489 -0.000128380 19 1 -0.000020472 -0.000044996 -0.000134823 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121129 RMS 0.000480404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 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 49 Maximum DWI gradient std dev = 0.007757866 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 13.92160 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.718159 0.000112 -0.147519 2 8 0 2.913709 0.000822 0.664928 3 8 0 1.850932 -0.000864 -1.586630 4 6 0 -3.108769 -0.697906 -0.024744 5 6 0 -1.910552 -1.411276 0.134520 6 6 0 -0.716602 -0.711036 0.274322 7 6 0 -1.910905 1.410984 0.132612 8 6 0 -3.108944 0.697100 -0.025683 9 1 0 -4.043334 -1.242609 -0.154512 10 1 0 -1.916880 -2.499542 0.132519 11 1 0 -1.917507 2.499245 0.129140 12 1 0 -4.043647 1.241392 -0.156182 13 6 0 -0.716780 0.711233 0.273354 14 6 0 0.638607 1.332408 0.341993 15 1 0 0.866938 1.718629 1.355232 16 6 0 0.638939 -1.331779 0.343824 17 1 0 0.726470 -2.221391 -0.310027 18 1 0 0.867360 -1.716545 1.357596 19 1 0 0.725911 2.221140 -0.313084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445480 0.000000 3 O 1.445223 2.489781 0.000000 4 C 4.878682 6.101976 5.246331 0.000000 5 C 3.903729 5.054586 4.370398 1.403562 0.000000 6 C 2.571331 3.720010 3.249572 2.410824 1.391185 7 C 3.903734 5.054584 4.370415 2.430444 2.822261 8 C 4.878684 6.101975 5.246340 1.395007 2.430444 9 H 5.893997 7.114637 6.191548 1.089474 2.158877 10 H 4.420430 5.465334 4.836866 2.165923 1.088287 11 H 4.420438 5.465330 4.836894 3.415343 3.910531 12 H 5.894001 7.114635 6.191562 2.156885 3.416321 13 C 2.571333 3.720008 3.249579 2.792159 2.439142 14 C 1.783274 2.655842 2.639495 4.277792 3.750874 15 H 2.436419 2.759828 3.546752 4.852858 4.359001 16 C 1.783274 2.655845 2.639491 3.818763 2.559302 17 H 2.438223 3.266923 2.797297 4.136598 2.794242 18 H 2.436419 2.759834 3.546750 4.331060 3.050556 19 H 2.438223 3.266922 2.797301 4.827913 4.510624 6 7 8 9 10 6 C 0.000000 7 C 2.439142 0.000000 8 C 2.792159 1.403562 0.000000 9 H 3.396118 3.416321 2.156885 0.000000 10 H 2.158594 3.910531 3.415343 2.486780 0.000000 11 H 3.430620 1.088287 2.165923 4.312896 4.998789 12 H 3.881564 2.158877 1.089474 2.484002 4.312896 13 C 1.422270 1.391185 2.410824 3.881563 3.430620 14 C 2.452924 2.559302 3.818762 5.366359 4.610666 15 H 3.095035 3.050551 4.331061 5.929506 5.199773 16 C 1.492529 3.750875 4.277793 4.709561 2.817895 17 H 2.169122 4.510635 4.827923 4.871676 2.694534 18 H 2.166441 4.358988 4.852848 5.160039 3.141001 19 H 3.320173 2.794244 4.136595 5.896474 5.428421 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 C 2.158594 3.396118 0.000000 14 C 2.817895 4.709561 1.492529 0.000000 15 H 3.140987 5.160036 2.166442 1.108131 0.000000 16 C 4.610667 5.366360 2.452924 2.664188 3.221788 17 H 5.428433 5.896486 3.320179 3.614186 4.279787 18 H 5.199757 5.929494 3.095026 3.221784 3.435174 19 H 2.694543 4.871674 2.169121 1.107516 1.748052 16 17 18 19 16 C 0.000000 17 H 1.107516 0.000000 18 H 1.108131 1.748052 0.000000 19 H 3.614184 4.442532 4.279783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038308 0.6954407 0.6190111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0784504037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000253 0.000000 -0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980631932599E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000493997 -0.000000024 -0.000157247 2 8 -0.000831298 0.000000744 0.001400759 3 8 0.002032571 0.000000554 0.000153952 4 6 -0.000301586 -0.000010551 0.000921003 5 6 -0.000211141 0.000030469 0.000122760 6 6 -0.000125806 -0.000003546 -0.000596025 7 6 -0.000211091 -0.000030367 0.000122509 8 6 -0.000301545 0.000011723 0.000920791 9 1 -0.000020966 0.000003873 0.000133150 10 1 -0.000017198 0.000002623 0.000011277 11 1 -0.000017191 -0.000002613 0.000011236 12 1 -0.000020966 -0.000003692 0.000133121 13 6 -0.000125787 0.000002666 -0.000596081 14 6 -0.000130061 0.000088409 -0.001035102 15 1 -0.000021111 0.000063542 -0.000125791 16 6 -0.000130048 -0.000089906 -0.001035127 17 1 -0.000019851 0.000044937 -0.000129767 18 1 -0.000021090 -0.000063735 -0.000125733 19 1 -0.000019831 -0.000045105 -0.000129684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032571 RMS 0.000461263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 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 49 Maximum DWI gradient std dev = 0.008159957 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 14.16593 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.720010 0.000112 -0.148105 2 8 0 2.907150 0.000829 0.676751 3 8 0 1.867737 -0.000860 -1.585780 4 6 0 -3.112150 -0.697917 -0.014627 5 6 0 -1.912788 -1.411156 0.135894 6 6 0 -0.717797 -0.710960 0.267786 7 6 0 -1.913142 1.410866 0.133983 8 6 0 -3.112325 0.697123 -0.015568 9 1 0 -4.047664 -1.242628 -0.137319 10 1 0 -1.919079 -2.499430 0.134016 11 1 0 -1.919704 2.499135 0.130632 12 1 0 -4.047975 1.241433 -0.138993 13 6 0 -0.717975 0.711147 0.266818 14 6 0 0.637081 1.333308 0.330557 15 1 0 0.864596 1.727882 1.340878 16 6 0 0.637412 -1.332695 0.332387 17 1 0 0.723956 -2.217394 -0.328427 18 1 0 0.865020 -1.725820 1.343252 19 1 0 0.723400 2.217119 -0.331476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445576 0.000000 3 O 1.445245 2.489866 0.000000 4 C 4.884141 6.099034 5.268177 0.000000 5 C 3.907628 5.051538 4.386966 1.403508 0.000000 6 C 2.573226 3.716737 3.259592 2.410986 1.391285 7 C 3.907632 5.051535 4.386980 2.430364 2.822022 8 C 4.884143 6.099034 5.268184 1.395041 2.430364 9 H 5.900049 7.111844 6.215464 1.089472 2.158874 10 H 4.423830 5.462448 4.851858 2.165863 1.088294 11 H 4.423836 5.462445 4.851881 3.415284 3.910300 12 H 5.900052 7.111842 6.215476 2.156923 3.416257 13 C 2.573228 3.716736 3.259598 2.792266 2.439035 14 C 1.783050 2.654914 2.639483 4.278056 3.751241 15 H 2.435979 2.756048 3.544033 4.851433 4.361125 16 C 1.783049 2.654916 2.639479 3.818715 2.558963 17 H 2.437616 3.270662 2.793241 4.137994 2.796075 18 H 2.435979 2.756054 3.544031 4.326466 3.045152 19 H 2.437616 3.270661 2.793244 4.827968 4.509135 6 7 8 9 10 6 C 0.000000 7 C 2.439035 0.000000 8 C 2.792266 1.403508 0.000000 9 H 3.396291 3.416257 2.156923 0.000000 10 H 2.158611 3.910300 3.415284 2.486775 0.000000 11 H 3.430466 1.088294 2.165863 4.312864 4.998566 12 H 3.881674 2.158874 1.089472 2.484061 4.312864 13 C 1.422107 1.391285 2.410986 3.881674 3.430466 14 C 2.453297 2.558962 3.818714 5.366673 4.611124 15 H 3.098942 3.045147 4.326466 5.927840 5.203415 16 C 1.492421 3.751242 4.278056 4.709424 2.817139 17 H 2.168748 4.509144 4.827976 4.873915 2.697969 18 H 2.166075 4.361114 4.851425 5.153642 3.132401 19 H 3.318103 2.796077 4.137991 5.896659 5.426344 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 C 2.158611 3.396291 0.000000 14 C 2.817139 4.709423 1.492421 0.000000 15 H 3.132388 5.153640 2.166076 1.108242 0.000000 16 C 4.611125 5.366674 2.453297 2.666004 3.230449 17 H 5.426355 5.896669 3.318108 3.612381 4.286206 18 H 5.203401 5.927830 3.098934 3.230445 3.453703 19 H 2.697977 4.873914 2.168747 1.107636 1.748158 16 17 18 19 16 C 0.000000 17 H 1.107636 0.000000 18 H 1.108242 1.748158 0.000000 19 H 3.612379 4.434514 4.286203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054411 0.6942460 0.6178527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0104427539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000247 0.000000 -0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982975813861E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000462413 -0.000000028 -0.000151710 2 8 -0.000824286 0.000000714 0.001334408 3 8 0.001945605 0.000000523 0.000168925 4 6 -0.000277042 -0.000010465 0.000883155 5 6 -0.000197010 0.000029767 0.000119644 6 6 -0.000120268 -0.000003992 -0.000569552 7 6 -0.000196969 -0.000029664 0.000119437 8 6 -0.000277009 0.000011593 0.000882973 9 1 -0.000018282 0.000003838 0.000127481 10 1 -0.000016019 0.000002567 0.000010964 11 1 -0.000016014 -0.000002557 0.000010931 12 1 -0.000018281 -0.000003664 0.000127458 13 6 -0.000120251 0.000003154 -0.000569603 14 6 -0.000123982 0.000084176 -0.000999588 15 1 -0.000020132 0.000060778 -0.000123112 16 6 -0.000123969 -0.000085613 -0.000999598 17 1 -0.000019206 0.000045004 -0.000124619 18 1 -0.000020112 -0.000060965 -0.000123054 19 1 -0.000019187 -0.000045167 -0.000124539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945605 RMS 0.000442516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 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 49 Maximum DWI gradient std dev = 0.008587626 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 14.41025 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721802 0.000112 -0.148693 2 8 0 2.900385 0.000835 0.688505 3 8 0 1.884498 -0.000856 -1.584776 4 6 0 -3.115394 -0.697928 -0.004522 5 6 0 -1.914959 -1.411038 0.137287 6 6 0 -0.718981 -0.710884 0.261280 7 6 0 -1.915311 1.410749 0.135374 8 6 0 -3.115569 0.697147 -0.005465 9 1 0 -4.051798 -1.242645 -0.120168 10 1 0 -1.921209 -2.499321 0.135532 11 1 0 -1.921834 2.499027 0.132143 12 1 0 -4.052109 1.241473 -0.121845 13 6 0 -0.719158 0.711063 0.260311 14 6 0 0.635560 1.334196 0.319054 15 1 0 0.862298 1.737182 1.326344 16 6 0 0.635892 -1.333599 0.320884 17 1 0 0.721430 -2.213267 -0.346939 18 1 0 0.862725 -1.735143 1.328728 19 1 0 0.720875 2.212966 -0.349978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445668 0.000000 3 O 1.445270 2.489947 0.000000 4 C 4.889429 6.095749 5.289805 0.000000 5 C 3.911414 5.048243 4.403407 1.403454 0.000000 6 C 2.575076 3.713337 3.269582 2.411144 1.391385 7 C 3.911417 5.048241 4.403419 2.430286 2.821788 8 C 4.889431 6.095748 5.289811 1.395075 2.430286 9 H 5.905906 7.108660 6.239129 1.089469 2.158871 10 H 4.427130 5.459334 4.866744 2.165805 1.088302 11 H 4.427135 5.459331 4.866763 3.415228 3.910074 12 H 5.905908 7.108659 6.239139 2.156960 3.416194 13 C 2.575077 3.713336 3.269587 2.792372 2.438931 14 C 1.782832 2.654011 2.639465 4.278304 3.751599 15 H 2.435548 2.752369 3.541227 4.850052 4.363290 16 C 1.782831 2.654013 2.639463 3.818653 2.558621 17 H 2.437025 3.274483 2.789217 4.139411 2.797962 18 H 2.435548 2.752374 3.541225 4.321899 3.039754 19 H 2.437026 3.274482 2.789220 4.828003 4.507600 6 7 8 9 10 6 C 0.000000 7 C 2.438931 0.000000 8 C 2.792372 1.403454 0.000000 9 H 3.396460 3.416194 2.156960 0.000000 10 H 2.158627 3.910074 3.415228 2.486770 0.000000 11 H 3.430315 1.088302 2.165805 4.312832 4.998349 12 H 3.881782 2.158871 1.089469 2.484120 4.312832 13 C 1.421947 1.391385 2.411144 3.881782 3.430315 14 C 2.453665 2.558621 3.818653 5.366969 4.611572 15 H 3.102875 3.039750 4.321899 5.926222 5.207101 16 C 1.492316 3.751599 4.278305 4.709271 2.816386 17 H 2.168379 4.507607 4.828009 4.876191 2.701508 18 H 2.165721 4.363281 4.850045 5.147271 3.123776 19 H 3.315980 2.797963 4.139408 5.896819 5.424203 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 C 2.158627 3.396460 0.000000 14 C 2.816386 4.709271 1.492316 0.000000 15 H 3.123766 5.147269 2.165721 1.108350 0.000000 16 C 4.611573 5.366970 2.453665 2.667795 3.239121 17 H 5.424212 5.896828 3.315984 3.610459 4.292525 18 H 5.207089 5.926214 3.102868 3.239118 3.472326 19 H 2.701515 4.876190 2.168378 1.107755 1.748264 16 17 18 19 16 C 0.000000 17 H 1.107755 0.000000 18 H 1.108350 1.748264 0.000000 19 H 3.610457 4.426234 4.292522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069801 0.6930900 0.6167318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9445496134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000240 0.000000 -0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985225050475E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000432290 -0.000000032 -0.000146146 2 8 -0.000815798 0.000000684 0.001269574 3 8 0.001860264 0.000000496 0.000182552 4 6 -0.000253741 -0.000010366 0.000846077 5 6 -0.000183441 0.000029081 0.000116429 6 6 -0.000114821 -0.000004427 -0.000543805 7 6 -0.000183409 -0.000028976 0.000116259 8 6 -0.000253716 0.000011452 0.000845925 9 1 -0.000015747 0.000003804 0.000121940 10 1 -0.000014893 0.000002509 0.000010642 11 1 -0.000014888 -0.000002499 0.000010615 12 1 -0.000015747 -0.000003638 0.000121921 13 6 -0.000114809 0.000003630 -0.000543849 14 6 -0.000118044 0.000080035 -0.000964279 15 1 -0.000019196 0.000057991 -0.000120375 16 6 -0.000118030 -0.000081415 -0.000964274 17 1 -0.000018557 0.000045021 -0.000119483 18 1 -0.000019178 -0.000058172 -0.000120317 19 1 -0.000018540 -0.000045178 -0.000119407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860264 RMS 0.000424163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 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 49 Maximum DWI gradient std dev = 0.009040191 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 14.65458 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723535 0.000112 -0.149281 2 8 0 2.893415 0.000842 0.700186 3 8 0 1.901213 -0.000852 -1.583616 4 6 0 -3.118502 -0.697939 0.005571 5 6 0 -1.917062 -1.410923 0.138700 6 6 0 -0.720153 -0.710810 0.254803 7 6 0 -1.917414 1.410635 0.136785 8 6 0 -3.118676 0.697171 0.004626 9 1 0 -4.055740 -1.242662 -0.103059 10 1 0 -1.923271 -2.499214 0.137065 11 1 0 -1.923895 2.498921 0.133672 12 1 0 -4.056051 1.241513 -0.104740 13 6 0 -0.720330 0.710979 0.253834 14 6 0 0.634045 1.335069 0.307487 15 1 0 0.860043 1.746524 1.311630 16 6 0 0.634377 -1.334489 0.309317 17 1 0 0.718891 -2.209008 -0.365556 18 1 0 0.860474 -1.744508 1.314025 19 1 0 0.718338 2.208682 -0.368587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445757 0.000000 3 O 1.445298 2.490024 0.000000 4 C 4.894546 6.092120 5.311213 0.000000 5 C 3.915086 5.044703 4.419717 1.403399 0.000000 6 C 2.576879 3.709809 3.279540 2.411298 1.391484 7 C 3.915089 5.044701 4.419726 2.430209 2.821559 8 C 4.894547 6.092119 5.311218 1.395110 2.430209 9 H 5.911569 7.105086 6.262542 1.089468 2.158866 10 H 4.430329 5.455992 4.881520 2.165747 1.088309 11 H 4.430334 5.455988 4.881536 3.415173 3.909854 12 H 5.911571 7.105085 6.262550 2.156997 3.416131 13 C 2.576880 3.709808 3.279544 2.792474 2.438830 14 C 1.782621 2.653135 2.639444 4.278537 3.751947 15 H 2.435126 2.748794 3.538334 4.848713 4.365496 16 C 1.782620 2.653137 2.639442 3.818581 2.558279 17 H 2.436451 3.278383 2.785231 4.140851 2.799904 18 H 2.435126 2.748798 3.538333 4.317361 3.034365 19 H 2.436451 3.278382 2.785233 4.828020 4.506020 6 7 8 9 10 6 C 0.000000 7 C 2.438830 0.000000 8 C 2.792474 1.403399 0.000000 9 H 3.396627 3.416131 2.156997 0.000000 10 H 2.158644 3.909854 3.415173 2.486766 0.000000 11 H 3.430166 1.088309 2.165747 4.312801 4.998136 12 H 3.881887 2.158866 1.089467 2.484176 4.312801 13 C 1.421790 1.391485 2.411298 3.881887 3.430166 14 C 2.454027 2.558279 3.818580 5.367246 4.612010 15 H 3.106831 3.034362 4.317362 5.924653 5.210829 16 C 1.492213 3.751948 4.278538 4.709106 2.815638 17 H 2.168015 4.506026 4.828026 4.878507 2.705156 18 H 2.165379 4.365488 4.848707 5.140927 3.115133 19 H 3.313805 2.799905 4.140849 5.896957 5.421998 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 C 2.158644 3.396627 0.000000 14 C 2.815638 4.709106 1.492213 0.000000 15 H 3.115124 5.140926 2.165379 1.108456 0.000000 16 C 4.612010 5.367247 2.454027 2.669559 3.247799 17 H 5.422005 5.896964 3.313808 3.608416 4.298734 18 H 5.210819 5.924645 3.106825 3.247797 3.491033 19 H 2.705162 4.878506 2.168014 1.107871 1.748370 16 17 18 19 16 C 0.000000 17 H 1.107871 0.000000 18 H 1.108456 1.748370 0.000000 19 H 3.608415 4.417691 4.298731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084492 0.6919725 0.6156483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8807674023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000234 0.000000 -0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987381494405E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000403577 -0.000000035 -0.000140609 2 8 -0.000805927 0.000000655 0.001206229 3 8 0.001776536 0.000000470 0.000194976 4 6 -0.000231650 -0.000010267 0.000809758 5 6 -0.000170440 0.000028412 0.000113112 6 6 -0.000109481 -0.000004877 -0.000518755 7 6 -0.000170413 -0.000028307 0.000112976 8 6 -0.000231630 0.000011311 0.000809626 9 1 -0.000013355 0.000003770 0.000116529 10 1 -0.000013813 0.000002457 0.000010314 11 1 -0.000013809 -0.000002447 0.000010291 12 1 -0.000013355 -0.000003611 0.000116514 13 6 -0.000109471 0.000004121 -0.000518792 14 6 -0.000112193 0.000075901 -0.000929189 15 1 -0.000018305 0.000055208 -0.000117631 16 6 -0.000112180 -0.000077227 -0.000929173 17 1 -0.000017910 0.000044987 -0.000114339 18 1 -0.000018288 -0.000055382 -0.000117574 19 1 -0.000017893 -0.000045138 -0.000114266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776536 RMS 0.000406193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 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 49 Maximum DWI gradient std dev = 0.009533681 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 14.89891 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725209 0.000112 -0.149870 2 8 0 2.886240 0.000848 0.711793 3 8 0 1.917877 -0.000848 -1.582298 4 6 0 -3.121473 -0.697950 0.015651 5 6 0 -1.919097 -1.410811 0.140132 6 6 0 -0.721312 -0.710737 0.248354 7 6 0 -1.919448 1.410524 0.138214 8 6 0 -3.121647 0.697195 0.014705 9 1 0 -4.059489 -1.242678 -0.085992 10 1 0 -1.925264 -2.499109 0.138616 11 1 0 -1.925887 2.498818 0.135220 12 1 0 -4.059799 1.241551 -0.087676 13 6 0 -0.721489 0.710897 0.247384 14 6 0 0.632537 1.335928 0.295856 15 1 0 0.857832 1.755904 1.296738 16 6 0 0.632869 -1.335364 0.297686 17 1 0 0.716341 -2.204615 -0.384272 18 1 0 0.858265 -1.753910 1.299145 19 1 0 0.715790 2.204263 -0.387295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445841 0.000000 3 O 1.445328 2.490097 0.000000 4 C 4.899491 6.088148 5.332396 0.000000 5 C 3.918644 5.040917 4.435891 1.403344 0.000000 6 C 2.578634 3.706152 3.289461 2.411449 1.391583 7 C 3.918646 5.040915 4.435899 2.430133 2.821336 8 C 4.899492 6.088148 5.332400 1.395145 2.430133 9 H 5.917038 7.101125 6.285697 1.089466 2.158861 10 H 4.433428 5.452420 4.896181 2.165690 1.088317 11 H 4.433431 5.452418 4.896194 3.415120 3.909638 12 H 5.917040 7.101124 6.285704 2.157034 3.416069 13 C 2.578635 3.706151 3.289464 2.792575 2.438732 14 C 1.782417 2.652286 2.639419 4.278757 3.752286 15 H 2.434713 2.745328 3.535354 4.847417 4.367740 16 C 1.782416 2.652288 2.639417 3.818497 2.557937 17 H 2.435894 3.282360 2.781285 4.142318 2.801902 18 H 2.434713 2.745331 3.535353 4.312856 3.028988 19 H 2.435894 3.282360 2.781287 4.828022 4.504394 6 7 8 9 10 6 C 0.000000 7 C 2.438732 0.000000 8 C 2.792575 1.403344 0.000000 9 H 3.396789 3.416069 2.157034 0.000000 10 H 2.158660 3.909638 3.415120 2.486762 0.000000 11 H 3.430021 1.088317 2.165690 4.312770 4.997928 12 H 3.881990 2.158861 1.089466 2.484230 4.312770 13 C 1.421635 1.391583 2.411449 3.881990 3.430021 14 C 2.454384 2.557937 3.818497 5.367506 4.612437 15 H 3.110808 3.028985 4.312856 5.923132 5.214596 16 C 1.492112 3.752287 4.278757 4.708930 2.814897 17 H 2.167656 4.504399 4.828026 4.880866 2.708914 18 H 2.165049 4.367734 4.847412 5.134615 3.106474 19 H 3.311577 2.801904 4.142316 5.897074 5.419728 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 C 2.158660 3.396789 0.000000 14 C 2.814897 4.708930 1.492112 0.000000 15 H 3.106467 5.134614 2.165049 1.108560 0.000000 16 C 4.612437 5.367507 2.454384 2.671292 3.256478 17 H 5.419735 5.897080 3.311580 3.606250 4.304827 18 H 5.214587 5.923126 3.110804 3.256476 3.509815 19 H 2.708919 4.880865 2.167656 1.107986 1.748477 16 17 18 19 16 C 0.000000 17 H 1.107986 0.000000 18 H 1.108560 1.748477 0.000000 19 H 3.606249 4.408879 4.304825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098503 0.6908933 0.6146020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8190997091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000228 0.000000 -0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989446965156E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000376241 -0.000000037 -0.000135089 2 8 -0.000794701 0.000000625 0.001144390 3 8 0.001694450 0.000000448 0.000206153 4 6 -0.000210731 -0.000010165 0.000774193 5 6 -0.000157990 0.000027760 0.000109709 6 6 -0.000104246 -0.000005316 -0.000494392 7 6 -0.000157969 -0.000027655 0.000109602 8 6 -0.000210715 0.000011166 0.000774082 9 1 -0.000011103 0.000003737 0.000111244 10 1 -0.000012781 0.000002405 0.000009980 11 1 -0.000012779 -0.000002395 0.000009961 12 1 -0.000011103 -0.000003585 0.000111232 13 6 -0.000104238 0.000004597 -0.000494426 14 6 -0.000106474 0.000071839 -0.000894333 15 1 -0.000017455 0.000052417 -0.000114858 16 6 -0.000106460 -0.000073111 -0.000894308 17 1 -0.000017261 0.000044903 -0.000109205 18 1 -0.000017441 -0.000052585 -0.000114802 19 1 -0.000017245 -0.000045048 -0.000109134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694450 RMS 0.000388604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 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 49 Maximum DWI gradient std dev = 0.010064176 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 15.14324 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726824 0.000112 -0.150460 2 8 0 2.878863 0.000854 0.723322 3 8 0 1.934489 -0.000844 -1.580823 4 6 0 -3.124308 -0.697961 0.025718 5 6 0 -1.921063 -1.410701 0.141581 6 6 0 -0.722458 -0.710666 0.241932 7 6 0 -1.921414 1.410416 0.139662 8 6 0 -3.124482 0.697219 0.024771 9 1 0 -4.063047 -1.242693 -0.068968 10 1 0 -1.927186 -2.499007 0.140183 11 1 0 -1.927809 2.498717 0.136784 12 1 0 -4.063357 1.241588 -0.070654 13 6 0 -0.722634 0.710817 0.240963 14 6 0 0.631035 1.336770 0.284164 15 1 0 0.855662 1.765317 1.281669 16 6 0 0.631367 -1.336222 0.285994 17 1 0 0.713781 -2.200087 -0.403084 18 1 0 0.856099 -1.763346 1.284087 19 1 0 0.713232 2.199709 -0.406099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445922 0.000000 3 O 1.445360 2.490167 0.000000 4 C 4.904266 6.083836 5.353352 0.000000 5 C 3.922086 5.036884 4.451927 1.403290 0.000000 6 C 2.580340 3.702365 3.299341 2.411596 1.391680 7 C 3.922088 5.036882 4.451934 2.430060 2.821118 8 C 4.904267 6.083835 5.353355 1.395180 2.430060 9 H 5.922315 7.096778 6.308593 1.089464 2.158855 10 H 4.436424 5.448621 4.910725 2.165634 1.088324 11 H 4.436427 5.448618 4.910735 3.415069 3.909427 12 H 5.922317 7.096777 6.308598 2.157070 3.416008 13 C 2.580341 3.702364 3.299344 2.792672 2.438636 14 C 1.782219 2.651464 2.639390 4.278962 3.752616 15 H 2.434310 2.741974 3.532287 4.846165 4.370023 16 C 1.782219 2.651465 2.639388 3.818405 2.557597 17 H 2.435354 3.286414 2.777385 4.143812 2.803960 18 H 2.434310 2.741976 3.532286 4.308384 3.023624 19 H 2.435354 3.286413 2.777387 4.828008 4.502724 6 7 8 9 10 6 C 0.000000 7 C 2.438636 0.000000 8 C 2.792672 1.403290 0.000000 9 H 3.396948 3.416008 2.157070 0.000000 10 H 2.158677 3.909427 3.415069 2.486759 0.000000 11 H 3.429879 1.088324 2.165634 4.312741 4.997725 12 H 3.882089 2.158855 1.089464 2.484282 4.312741 13 C 1.421483 1.391680 2.411596 3.882089 3.429879 14 C 2.454734 2.557596 3.818405 5.367750 4.612852 15 H 3.114805 3.023622 4.308384 5.921660 5.218400 16 C 1.492013 3.752616 4.278963 4.708744 2.814165 17 H 2.167303 4.502728 4.828012 4.883270 2.712785 18 H 2.164731 4.370017 4.846161 5.128336 3.097803 19 H 3.309295 2.803961 4.143811 5.897172 5.417394 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 C 2.158677 3.396948 0.000000 14 C 2.814165 4.708744 1.492013 0.000000 15 H 3.097797 5.128335 2.164731 1.108660 0.000000 16 C 4.612852 5.367750 2.454734 2.672993 3.265153 17 H 5.417400 5.897176 3.309297 3.603958 4.310795 18 H 5.218393 5.921655 3.114801 3.265152 3.528664 19 H 2.712789 4.883269 2.167303 1.108099 1.748583 16 17 18 19 16 C 0.000000 17 H 1.108099 0.000000 18 H 1.108660 1.748583 0.000000 19 H 3.603957 4.399797 4.310794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111849 0.6898524 0.6135929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7595471613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000222 0.000000 -0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991423272044E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000350258 -0.000000038 -0.000129605 2 8 -0.000782181 0.000000595 0.001084051 3 8 0.001614009 0.000000427 0.000216111 4 6 -0.000190953 -0.000010055 0.000739375 5 6 -0.000146085 0.000027126 0.000106227 6 6 -0.000099126 -0.000005752 -0.000470705 7 6 -0.000146068 -0.000027022 0.000106144 8 6 -0.000190941 0.000011015 0.000739281 9 1 -0.000008984 0.000003705 0.000106083 10 1 -0.000011796 0.000002354 0.000009640 11 1 -0.000011795 -0.000002344 0.000009626 12 1 -0.000008984 -0.000003560 0.000106075 13 6 -0.000099120 0.000005070 -0.000470733 14 6 -0.000100878 0.000067850 -0.000859723 15 1 -0.000016648 0.000049624 -0.000112055 16 6 -0.000100865 -0.000069069 -0.000859692 17 1 -0.000016612 0.000044767 -0.000104083 18 1 -0.000016634 -0.000049787 -0.000112001 19 1 -0.000016598 -0.000044906 -0.000104015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614009 RMS 0.000371389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 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 49 Maximum DWI gradient std dev = 0.010635262 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 15.38756 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728380 0.000111 -0.151049 2 8 0 2.871283 0.000861 0.734773 3 8 0 1.951044 -0.000840 -1.579189 4 6 0 -3.127007 -0.697972 0.035772 5 6 0 -1.922959 -1.410594 0.143048 6 6 0 -0.723589 -0.710596 0.235538 7 6 0 -1.923311 1.410311 0.141127 8 6 0 -3.127181 0.697243 0.034823 9 1 0 -4.066416 -1.242707 -0.051986 10 1 0 -1.929038 -2.498907 0.141766 11 1 0 -1.929661 2.498620 0.138364 12 1 0 -4.066725 1.241625 -0.053674 13 6 0 -0.723766 0.710738 0.234569 14 6 0 0.629540 1.337594 0.272411 15 1 0 0.853534 1.774759 1.266423 16 6 0 0.629872 -1.337064 0.274242 17 1 0 0.711212 -2.195422 -0.421985 18 1 0 0.853973 -1.772809 1.268852 19 1 0 0.710664 2.195018 -0.424992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445998 0.000000 3 O 1.445394 2.490234 0.000000 4 C 4.908870 6.079182 5.374077 0.000000 5 C 3.925412 5.032605 4.467820 1.403236 0.000000 6 C 2.581997 3.698448 3.309177 2.411739 1.391776 7 C 3.925414 5.032603 4.467825 2.429988 2.820906 8 C 4.908870 6.079182 5.374079 1.395215 2.429988 9 H 5.927400 7.092046 6.331225 1.089462 2.158849 10 H 4.439318 5.444593 4.925147 2.165579 1.088331 11 H 4.439320 5.444590 4.925156 3.415019 3.909223 12 H 5.927401 7.092045 6.331230 2.157106 3.415948 13 C 2.581997 3.698447 3.309180 2.792768 2.438543 14 C 1.782029 2.650669 2.639357 4.279155 3.752936 15 H 2.433917 2.738736 3.529134 4.844957 4.372341 16 C 1.782029 2.650670 2.639356 3.818305 2.557258 17 H 2.434832 3.290541 2.773536 4.145338 2.806078 18 H 2.433917 2.738738 3.529133 4.303948 3.018276 19 H 2.434832 3.290541 2.773537 4.827982 4.501009 6 7 8 9 10 6 C 0.000000 7 C 2.438543 0.000000 8 C 2.792768 1.403236 0.000000 9 H 3.397102 3.415948 2.157106 0.000000 10 H 2.158693 3.909223 3.415019 2.486757 0.000000 11 H 3.429740 1.088331 2.165579 4.312712 4.997528 12 H 3.882186 2.158849 1.089462 2.484333 4.312712 13 C 1.421335 1.391776 2.411739 3.882186 3.429740 14 C 2.455077 2.557258 3.818304 5.367978 4.613257 15 H 3.118819 3.018274 4.303948 5.920237 5.222239 16 C 1.491917 3.752936 4.279156 4.708551 2.813442 17 H 2.166956 4.501013 4.827985 4.885723 2.716770 18 H 2.164425 4.372336 4.844953 5.122094 3.089125 19 H 3.306959 2.806079 4.145336 5.897252 5.414996 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 C 2.158693 3.397102 0.000000 14 C 2.813442 4.708551 1.491917 0.000000 15 H 3.089120 5.122093 2.164426 1.108758 0.000000 16 C 4.613257 5.367978 2.455077 2.674659 3.273818 17 H 5.415000 5.897256 3.306961 3.601536 4.316632 18 H 5.222234 5.920233 3.118816 3.273817 3.547569 19 H 2.716773 4.885723 2.166956 1.108210 1.748689 16 17 18 19 16 C 0.000000 17 H 1.108210 0.000000 18 H 1.108758 1.748689 0.000000 19 H 3.601536 4.390442 4.316631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124549 0.6888496 0.6126207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7021099445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000215 0.000000 -0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993312184680E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000325598 -0.000000039 -0.000124163 2 8 -0.000768428 0.000000564 0.001025200 3 8 0.001535216 0.000000409 0.000224878 4 6 -0.000172279 -0.000009945 0.000705293 5 6 -0.000134724 0.000026511 0.000102672 6 6 -0.000094124 -0.000006179 -0.000447673 7 6 -0.000134710 -0.000026407 0.000102611 8 6 -0.000172270 0.000010864 0.000705216 9 1 -0.000006994 0.000003674 0.000101044 10 1 -0.000010859 0.000002305 0.000009295 11 1 -0.000010857 -0.000002295 0.000009284 12 1 -0.000006994 -0.000003535 0.000101038 13 6 -0.000094119 0.000005532 -0.000447700 14 6 -0.000095404 0.000063941 -0.000825374 15 1 -0.000015879 0.000046833 -0.000109223 16 6 -0.000095391 -0.000065107 -0.000825337 17 1 -0.000015964 0.000044577 -0.000098979 18 1 -0.000015866 -0.000046991 -0.000109170 19 1 -0.000015950 -0.000044710 -0.000098912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535216 RMS 0.000354542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 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 49 Maximum DWI gradient std dev = 0.011251526 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 15.63189 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.729876 0.000111 -0.151638 2 8 0 2.863503 0.000867 0.746142 3 8 0 1.967541 -0.000836 -1.577396 4 6 0 -3.129570 -0.697982 0.045812 5 6 0 -1.924786 -1.410491 0.144531 6 6 0 -0.724706 -0.710529 0.229170 7 6 0 -1.925137 1.410209 0.142609 8 6 0 -3.129744 0.697267 0.044863 9 1 0 -4.069595 -1.242721 -0.035046 10 1 0 -1.930820 -2.498811 0.143364 11 1 0 -1.931442 2.498525 0.139960 12 1 0 -4.069904 1.241660 -0.036735 13 6 0 -0.724882 0.710661 0.228201 14 6 0 0.628052 1.338400 0.260601 15 1 0 0.851447 1.784223 1.251001 16 6 0 0.628385 -1.337886 0.262432 17 1 0 0.708635 -2.190620 -0.440970 18 1 0 0.851889 -1.782297 1.253442 19 1 0 0.708089 2.190190 -0.443968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446070 0.000000 3 O 1.445431 2.490297 0.000000 4 C 4.913303 6.074189 5.394568 0.000000 5 C 3.928622 5.028079 4.483566 1.403182 0.000000 6 C 2.583602 3.694399 3.318966 2.411877 1.391870 7 C 3.928623 5.028077 4.483570 2.429918 2.820700 8 C 4.913303 6.074189 5.394570 1.395250 2.429918 9 H 5.932292 7.086932 6.353592 1.089460 2.158842 10 H 4.442109 5.440336 4.939444 2.165526 1.088337 11 H 4.442111 5.440334 4.939451 3.414972 3.909024 12 H 5.932293 7.086931 6.353595 2.157141 3.415889 13 C 2.583602 3.694398 3.318968 2.792860 2.438453 14 C 1.781846 2.649902 2.639321 4.279336 3.753246 15 H 2.433535 2.735619 3.525894 4.843792 4.374693 16 C 1.781846 2.649903 2.639320 3.818197 2.556923 17 H 2.434328 3.294739 2.769741 4.146895 2.808259 18 H 2.433535 2.735620 3.525894 4.299549 3.012946 19 H 2.434328 3.294739 2.769742 4.827945 4.499251 6 7 8 9 10 6 C 0.000000 7 C 2.438453 0.000000 8 C 2.792860 1.403182 0.000000 9 H 3.397252 3.415889 2.157141 0.000000 10 H 2.158710 3.909024 3.414972 2.486755 0.000000 11 H 3.429605 1.088337 2.165526 4.312684 4.997336 12 H 3.882280 2.158842 1.089460 2.484381 4.312684 13 C 1.421190 1.391870 2.411877 3.882280 3.429605 14 C 2.455413 2.556923 3.818197 5.368192 4.613649 15 H 3.122848 3.012945 4.299549 5.918864 5.226112 16 C 1.491824 3.753246 4.279336 4.708351 2.812730 17 H 2.166616 4.499254 4.827947 4.888227 2.720872 18 H 2.164132 4.374690 4.843790 5.115891 3.080443 19 H 3.304570 2.808259 4.146895 5.897317 5.412534 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 C 2.158710 3.397252 0.000000 14 C 2.812730 4.708350 1.491824 0.000000 15 H 3.080439 5.115891 2.164133 1.108853 0.000000 16 C 4.613649 5.368192 2.455413 2.676287 3.282467 17 H 5.412537 5.897320 3.304572 3.598983 4.322330 18 H 5.226107 5.918861 3.122846 3.282466 3.566521 19 H 2.720875 4.888227 2.166615 1.108318 1.748794 16 17 18 19 16 C 0.000000 17 H 1.108318 0.000000 18 H 1.108853 1.748794 0.000000 19 H 3.598983 4.380811 4.322329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136617 0.6878848 0.6116853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6467882845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000209 0.000000 -0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995115439168E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000302238 -0.000000039 -0.000118737 2 8 -0.000753510 0.000000537 0.000967804 3 8 0.001458072 0.000000387 0.000232470 4 6 -0.000154682 -0.000009825 0.000671932 5 6 -0.000123883 0.000025915 0.000099052 6 6 -0.000089253 -0.000006613 -0.000425280 7 6 -0.000123872 -0.000025814 0.000099014 8 6 -0.000154678 0.000010702 0.000671874 9 1 -0.000005129 0.000003643 0.000096125 10 1 -0.000009966 0.000002258 0.000008945 11 1 -0.000009966 -0.000002248 0.000008939 12 1 -0.000005130 -0.000003512 0.000096122 13 6 -0.000089249 0.000006001 -0.000425305 14 6 -0.000090050 0.000060108 -0.000791299 15 1 -0.000015148 0.000044050 -0.000106363 16 6 -0.000090036 -0.000061223 -0.000791256 17 1 -0.000015317 0.000044332 -0.000093895 18 1 -0.000015138 -0.000044198 -0.000106311 19 1 -0.000015304 -0.000044461 -0.000093832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458072 RMS 0.000338054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 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 49 Maximum DWI gradient std dev = 0.011918098 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 15.87622 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731314 0.000111 -0.152227 2 8 0 2.855522 0.000874 0.757427 3 8 0 1.983975 -0.000832 -1.575442 4 6 0 -3.131999 -0.697993 0.055839 5 6 0 -1.926542 -1.410390 0.146030 6 6 0 -0.725807 -0.710463 0.222829 7 6 0 -1.926893 1.410110 0.144108 8 6 0 -3.132172 0.697291 0.054889 9 1 0 -4.072586 -1.242733 -0.018147 10 1 0 -1.932530 -2.498717 0.144976 11 1 0 -1.933152 2.498432 0.141570 12 1 0 -4.072895 1.241695 -0.019838 13 6 0 -0.725983 0.710586 0.221859 14 6 0 0.626572 1.339187 0.248734 15 1 0 0.849400 1.793706 1.235405 16 6 0 0.626905 -1.338689 0.250566 17 1 0 0.706051 -2.185679 -0.460031 18 1 0 0.849844 -1.791802 1.237858 19 1 0 0.705506 2.185222 -0.463023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446138 0.000000 3 O 1.445469 2.490357 0.000000 4 C 4.917565 6.068858 5.414822 0.000000 5 C 3.931714 5.023306 4.499162 1.403129 0.000000 6 C 2.585154 3.690218 3.328704 2.412012 1.391963 7 C 3.931715 5.023305 4.499165 2.429850 2.820500 8 C 4.917566 6.068858 5.414823 1.395284 2.429849 9 H 5.936994 7.081437 6.375689 1.089459 2.158835 10 H 4.444797 5.435852 4.953612 2.165474 1.088344 11 H 4.444799 5.435851 4.953618 3.414926 3.908830 12 H 5.936994 7.081436 6.375692 2.157175 3.415831 13 C 2.585155 3.690217 3.328705 2.792950 2.438366 14 C 1.781670 2.649163 2.639282 4.279505 3.753547 15 H 2.433162 2.732624 3.522568 4.842672 4.377079 16 C 1.781670 2.649164 2.639281 3.818084 2.556592 17 H 2.433842 3.299006 2.766005 4.148488 2.810503 18 H 2.433162 2.732626 3.522568 4.295190 3.007637 19 H 2.433842 3.299006 2.766006 4.827897 4.497449 6 7 8 9 10 6 C 0.000000 7 C 2.438366 0.000000 8 C 2.792950 1.403129 0.000000 9 H 3.397398 3.415831 2.157175 0.000000 10 H 2.158725 3.908830 3.414926 2.486754 0.000000 11 H 3.429474 1.088344 2.165474 4.312656 4.997150 12 H 3.882371 2.158835 1.089459 2.484428 4.312656 13 C 1.421049 1.391963 2.412012 3.882371 3.429474 14 C 2.455741 2.556592 3.818084 5.368391 4.614030 15 H 3.126891 3.007636 4.295190 5.917541 5.230016 16 C 1.491733 3.753547 4.279506 4.708146 2.812032 17 H 2.166282 4.497451 4.827899 4.890785 2.725094 18 H 2.163852 4.377076 4.842670 5.109730 3.071763 19 H 3.302126 2.810503 4.148487 5.897368 5.410007 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 C 2.158725 3.397398 0.000000 14 C 2.812032 4.708145 1.491733 0.000000 15 H 3.071759 5.109730 2.163852 1.108945 0.000000 16 C 4.614030 5.368391 2.455741 2.677877 3.291096 17 H 5.410010 5.897371 3.302128 3.596296 4.327881 18 H 5.230012 5.917539 3.126889 3.291095 3.585509 19 H 2.725096 4.890785 2.166281 1.108424 1.748898 16 17 18 19 16 C 0.000000 17 H 1.108424 0.000000 18 H 1.108945 1.748898 0.000000 19 H 3.596295 4.370902 4.327880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148072 0.6869580 0.6107867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5935833297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000203 0.000000 -0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996834735448E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000280132 -0.000000040 -0.000113347 2 8 -0.000737420 0.000000505 0.000911910 3 8 0.001382573 0.000000377 0.000238836 4 6 -0.000138094 -0.000009756 0.000639301 5 6 -0.000113614 0.000025341 0.000095369 6 6 -0.000084476 -0.000006979 -0.000403496 7 6 -0.000113605 -0.000025240 0.000095341 8 6 -0.000138089 0.000010594 0.000639241 9 1 -0.000003386 0.000003613 0.000091323 10 1 -0.000009121 0.000002211 0.000008597 11 1 -0.000009119 -0.000002202 0.000008589 12 1 -0.000003386 -0.000003488 0.000091321 13 6 -0.000084476 0.000006398 -0.000403514 14 6 -0.000084828 0.000056398 -0.000757503 15 1 -0.000014478 0.000041262 -0.000103472 16 6 -0.000084818 -0.000057462 -0.000757454 17 1 -0.000014672 0.000044033 -0.000088842 18 1 -0.000014466 -0.000041414 -0.000103423 19 1 -0.000014658 -0.000044153 -0.000088776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382573 RMS 0.000321919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 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 49 Maximum DWI gradient std dev = 0.012635002 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 16.12054 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732692 0.000111 -0.152815 2 8 0 2.847342 0.000880 0.768627 3 8 0 2.000343 -0.000828 -1.573328 4 6 0 -3.134292 -0.698004 0.065852 5 6 0 -1.928226 -1.410292 0.147544 6 6 0 -0.726892 -0.710398 0.216512 7 6 0 -1.928577 1.410014 0.145621 8 6 0 -3.134465 0.697314 0.064901 9 1 0 -4.075390 -1.242744 -0.001289 10 1 0 -1.934169 -2.498626 0.146601 11 1 0 -1.934790 2.498343 0.143193 12 1 0 -4.075699 1.241728 -0.002981 13 6 0 -0.727068 0.710513 0.215542 14 6 0 0.625100 1.339952 0.236813 15 1 0 0.847391 1.803202 1.219636 16 6 0 0.625434 -1.339472 0.238646 17 1 0 0.703461 -2.180598 -0.479165 18 1 0 0.847838 -1.801321 1.222102 19 1 0 0.702918 2.180114 -0.482148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446202 0.000000 3 O 1.445508 2.490414 0.000000 4 C 4.921657 6.063190 5.434835 0.000000 5 C 3.934689 5.018287 4.514604 1.403076 0.000000 6 C 2.586654 3.685905 3.338386 2.412142 1.392054 7 C 3.934690 5.018286 4.514606 2.429783 2.820307 8 C 4.921658 6.063189 5.434837 1.395318 2.429783 9 H 5.941504 7.075563 6.397515 1.089457 2.158828 10 H 4.447382 5.431141 4.967648 2.165423 1.088350 11 H 4.447383 5.431139 4.967653 3.414882 3.908644 12 H 5.941505 7.075562 6.397517 2.157208 3.415774 13 C 2.586654 3.685904 3.338388 2.793036 2.438282 14 C 1.781501 2.648452 2.639241 4.279664 3.753837 15 H 2.432801 2.729758 3.519158 4.841595 4.379496 16 C 1.781501 2.648452 2.639240 3.817967 2.556266 17 H 2.433374 3.303340 2.762334 4.150118 2.812813 18 H 2.432801 2.729759 3.519158 4.290872 3.002351 19 H 2.433374 3.303340 2.762335 4.827841 4.495604 6 7 8 9 10 6 C 0.000000 7 C 2.438282 0.000000 8 C 2.793036 1.403076 0.000000 9 H 3.397539 3.415774 2.157208 0.000000 10 H 2.158741 3.908644 3.414882 2.486753 0.000000 11 H 3.429346 1.088350 2.165423 4.312630 4.996970 12 H 3.882459 2.158828 1.089457 2.484473 4.312630 13 C 1.420912 1.392054 2.412142 3.882459 3.429346 14 C 2.456060 2.556266 3.817967 5.368578 4.614399 15 H 3.130944 3.002350 4.290872 5.916268 5.233947 16 C 1.491646 3.753837 4.279664 4.707937 2.811347 17 H 2.165955 4.495606 4.827843 4.893400 2.729435 18 H 2.163584 4.379493 4.841594 5.103613 3.063086 19 H 3.299628 2.812813 4.150117 5.897408 5.407418 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 C 2.158741 3.397539 0.000000 14 C 2.811347 4.707937 1.491646 0.000000 15 H 3.063084 5.103613 2.163584 1.109033 0.000000 16 C 4.614399 5.368578 2.456060 2.679424 3.299698 17 H 5.407420 5.897410 3.299629 3.593471 4.333279 18 H 5.233944 5.916265 3.130943 3.299697 3.604524 19 H 2.729437 4.893399 2.165955 1.108528 1.749001 16 17 18 19 16 C 0.000000 17 H 1.108528 0.000000 18 H 1.109033 1.749001 0.000000 19 H 3.593471 4.360713 4.333278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158929 0.6860689 0.6099246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5424942752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000196 0.000000 -0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998471733751E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000259188 -0.000000040 -0.000108011 2 8 -0.000720221 0.000000475 0.000857468 3 8 0.001308716 0.000000362 0.000244087 4 6 -0.000122547 -0.000009627 0.000607352 5 6 -0.000103801 0.000024786 0.000091646 6 6 -0.000079870 -0.000007402 -0.000382329 7 6 -0.000103793 -0.000024687 0.000091629 8 6 -0.000122545 0.000010425 0.000607304 9 1 -0.000001757 0.000003585 0.000086636 10 1 -0.000008319 0.000002168 0.000008242 11 1 -0.000008318 -0.000002159 0.000008237 12 1 -0.000001757 -0.000003465 0.000086635 13 6 -0.000079868 0.000006853 -0.000382348 14 6 -0.000079725 0.000052758 -0.000723987 15 1 -0.000013818 0.000038500 -0.000100553 16 6 -0.000079714 -0.000053775 -0.000723942 17 1 -0.000014028 0.000043677 -0.000083811 18 1 -0.000013808 -0.000038643 -0.000100507 19 1 -0.000014015 -0.000043790 -0.000083749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308716 RMS 0.000306126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013414883 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 16.36487 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734012 0.000111 -0.153402 2 8 0 2.838964 0.000886 0.779738 3 8 0 2.016643 -0.000824 -1.571052 4 6 0 -3.136450 -0.698014 0.075851 5 6 0 -1.929839 -1.410198 0.149072 6 6 0 -0.727960 -0.710336 0.210219 7 6 0 -1.930190 1.409921 0.147148 8 6 0 -3.136624 0.697338 0.074899 9 1 0 -4.078009 -1.242754 0.015528 10 1 0 -1.935735 -2.498538 0.148238 11 1 0 -1.936357 2.498257 0.144830 12 1 0 -4.078318 1.241761 0.013835 13 6 0 -0.728136 0.710442 0.209249 14 6 0 0.623637 1.340696 0.224839 15 1 0 0.845420 1.812706 1.203697 16 6 0 0.623970 -1.340232 0.226672 17 1 0 0.700868 -2.175376 -0.498365 18 1 0 0.845870 -1.810848 1.206175 19 1 0 0.700326 2.174866 -0.501340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446261 0.000000 3 O 1.445550 2.490468 0.000000 4 C 4.925579 6.057185 5.454606 0.000000 5 C 3.937545 5.013021 4.529888 1.403024 0.000000 6 C 2.588099 3.681458 3.348011 2.412267 1.392142 7 C 3.937546 5.013021 4.529890 2.429720 2.820120 8 C 4.925579 6.057185 5.454607 1.395352 2.429720 9 H 5.945824 7.069312 6.419066 1.089455 2.158820 10 H 4.449862 5.426202 4.981549 2.165373 1.088356 11 H 4.449863 5.426201 4.981552 3.414840 3.908463 12 H 5.945825 7.069311 6.419068 2.157241 3.415719 13 C 2.588099 3.681458 3.348012 2.793120 2.438201 14 C 1.781338 2.647768 2.639198 4.279812 3.754117 15 H 2.432450 2.727022 3.515663 4.840563 4.381942 16 C 1.781338 2.647769 2.639198 3.817846 2.555946 17 H 2.432926 3.307737 2.758732 4.151786 2.815189 18 H 2.432450 2.727023 3.515663 4.286596 2.997090 19 H 2.432926 3.307737 2.758732 4.827778 4.493717 6 7 8 9 10 6 C 0.000000 7 C 2.438201 0.000000 8 C 2.793120 1.403024 0.000000 9 H 3.397676 3.415719 2.157241 0.000000 10 H 2.158756 3.908463 3.414840 2.486753 0.000000 11 H 3.429223 1.088356 2.165373 4.312605 4.996796 12 H 3.882544 2.158820 1.089455 2.484516 4.312605 13 C 1.420778 1.392142 2.412267 3.882544 3.429223 14 C 2.456371 2.555946 3.817846 5.368752 4.614755 15 H 3.135007 2.997089 4.286596 5.915043 5.237905 16 C 1.491561 3.754117 4.279812 4.707726 2.810679 17 H 2.165636 4.493718 4.827780 4.896073 2.733899 18 H 2.163329 4.381940 4.840561 5.097543 3.054419 19 H 3.297076 2.815190 4.151786 5.897437 5.404765 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 C 2.158756 3.397676 0.000000 14 C 2.810679 4.707726 1.491561 0.000000 15 H 3.054417 5.097543 2.163329 1.109119 0.000000 16 C 4.614755 5.368752 2.456371 2.680928 3.308268 17 H 5.404766 5.897439 3.297077 3.590508 4.338515 18 H 5.237902 5.915041 3.135005 3.308267 3.623555 19 H 2.733901 4.896073 2.165636 1.108629 1.749103 16 17 18 19 16 C 0.000000 17 H 1.108629 0.000000 18 H 1.109119 1.749103 0.000000 19 H 3.590508 4.350244 4.338514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169202 0.6852174 0.6090990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4935199101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000190 0.000000 -0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100002805205 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000239453 -0.000000039 -0.000102750 2 8 -0.000701987 0.000000444 0.000804451 3 8 0.001236472 0.000000350 0.000248254 4 6 -0.000107961 -0.000009521 0.000576085 5 6 -0.000094520 0.000024252 0.000087859 6 6 -0.000075388 -0.000007792 -0.000361734 7 6 -0.000094513 -0.000024157 0.000087852 8 6 -0.000107959 0.000010281 0.000576044 9 1 -0.000000242 0.000003556 0.000082068 10 1 -0.000007559 0.000002126 0.000007888 11 1 -0.000007558 -0.000002117 0.000007884 12 1 -0.000000242 -0.000003443 0.000082068 13 6 -0.000075388 0.000007273 -0.000361755 14 6 -0.000074744 0.000049232 -0.000690760 15 1 -0.000013189 0.000035748 -0.000097606 16 6 -0.000074733 -0.000050200 -0.000690714 17 1 -0.000013388 0.000043264 -0.000078816 18 1 -0.000013179 -0.000035886 -0.000097562 19 1 -0.000013375 -0.000043372 -0.000078754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236472 RMS 0.000290667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014260318 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 16.60920 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.735272 0.000110 -0.153987 2 8 0 2.830390 0.000893 0.790760 3 8 0 2.032872 -0.000820 -1.568614 4 6 0 -3.138474 -0.698024 0.085835 5 6 0 -1.931380 -1.410107 0.150613 6 6 0 -0.729010 -0.710276 0.203950 7 6 0 -1.931730 1.409832 0.148689 8 6 0 -3.138647 0.697361 0.084883 9 1 0 -4.080442 -1.242764 0.032306 10 1 0 -1.937230 -2.498453 0.149887 11 1 0 -1.937851 2.498174 0.146478 12 1 0 -4.080751 1.241793 0.030611 13 6 0 -0.729187 0.710373 0.202980 14 6 0 0.622181 1.341416 0.212815 15 1 0 0.843487 1.822213 1.187588 16 6 0 0.622515 -1.340969 0.214648 17 1 0 0.698271 -2.170014 -0.517623 18 1 0 0.843939 -1.820378 1.190079 19 1 0 0.697731 2.169477 -0.520590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446316 0.000000 3 O 1.445592 2.490519 0.000000 4 C 4.929331 6.050846 5.474131 0.000000 5 C 3.940283 5.007510 4.545011 1.402974 0.000000 6 C 2.589489 3.676879 3.357574 2.412388 1.392228 7 C 3.940283 5.007509 4.545012 2.429658 2.819940 8 C 4.929331 6.050846 5.474132 1.395385 2.429658 9 H 5.949955 7.062686 6.440339 1.089454 2.158812 10 H 4.452238 5.421037 4.995310 2.165326 1.088362 11 H 4.452239 5.421036 4.995313 3.414800 3.908289 12 H 5.949955 7.062685 6.440341 2.157272 3.415665 13 C 2.589489 3.676878 3.357575 2.793200 2.438123 14 C 1.781183 2.647113 2.639154 4.279950 3.754387 15 H 2.432111 2.724420 3.512085 4.839573 4.384415 16 C 1.781183 2.647113 2.639153 3.817723 2.555633 17 H 2.432497 3.312194 2.755203 4.153496 2.817634 18 H 2.432111 2.724421 3.512085 4.282364 2.991856 19 H 2.432497 3.312194 2.755203 4.827710 4.491788 6 7 8 9 10 6 C 0.000000 7 C 2.438123 0.000000 8 C 2.793200 1.402974 0.000000 9 H 3.397808 3.415665 2.157272 0.000000 10 H 2.158771 3.908289 3.414800 2.486753 0.000000 11 H 3.429104 1.088362 2.165326 4.312580 4.996629 12 H 3.882626 2.158812 1.089454 2.484557 4.312580 13 C 1.420649 1.392228 2.412388 3.882626 3.429104 14 C 2.456672 2.555633 3.817723 5.368914 4.615099 15 H 3.139075 2.991856 4.282364 5.913868 5.241886 16 C 1.491479 3.754387 4.279950 4.707515 2.810028 17 H 2.165325 4.491789 4.827711 4.898807 2.738486 18 H 2.163087 4.384414 4.839572 5.091523 3.045765 19 H 3.294469 2.817634 4.153495 5.897458 5.402049 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 C 2.158771 3.397808 0.000000 14 C 2.810028 4.707515 1.491479 0.000000 15 H 3.045763 5.091522 2.163087 1.109201 0.000000 16 C 4.615099 5.368914 2.456672 2.682385 3.316800 17 H 5.402050 5.897460 3.294470 3.587404 4.343583 18 H 5.241884 5.913867 3.139074 3.316800 3.642592 19 H 2.738487 4.898807 2.165325 1.108727 1.749203 16 17 18 19 16 C 0.000000 17 H 1.108727 0.000000 18 H 1.109201 1.749203 0.000000 19 H 3.587403 4.339492 4.343582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178910 0.6844035 0.6083097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4466617863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000184 0.000000 -0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100150526340 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000220803 -0.000000039 -0.000097550 2 8 -0.000682685 0.000000416 0.000752893 3 8 0.001165844 0.000000337 0.000251284 4 6 -0.000094319 -0.000009422 0.000545491 5 6 -0.000085742 0.000023740 0.000084046 6 6 -0.000071035 -0.000008164 -0.000341716 7 6 -0.000085736 -0.000023647 0.000084048 8 6 -0.000094318 0.000010143 0.000545456 9 1 0.000001170 0.000003529 0.000077598 10 1 -0.000006842 0.000002085 0.000007530 11 1 -0.000006842 -0.000002077 0.000007528 12 1 0.000001170 -0.000003422 0.000077600 13 6 -0.000071035 0.000007675 -0.000341735 14 6 -0.000069890 0.000045821 -0.000657825 15 1 -0.000012592 0.000033014 -0.000094629 16 6 -0.000069880 -0.000046741 -0.000657779 17 1 -0.000012749 0.000042793 -0.000073855 18 1 -0.000012584 -0.000033147 -0.000094588 19 1 -0.000012738 -0.000042895 -0.000073795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165844 RMS 0.000275533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 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 37 Maximum DWI gradient std dev = 0.015176334 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 16.85353 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736473 0.000110 -0.154570 2 8 0 2.821620 0.000899 0.801689 3 8 0 2.049026 -0.000816 -1.566015 4 6 0 -3.140364 -0.698034 0.095805 5 6 0 -1.932847 -1.410020 0.152168 6 6 0 -0.730043 -0.710218 0.197703 7 6 0 -1.933198 1.409746 0.150243 8 6 0 -3.140537 0.697384 0.094853 9 1 0 -4.082691 -1.242772 0.049044 10 1 0 -1.938651 -2.498372 0.151547 11 1 0 -1.939272 2.498095 0.148137 12 1 0 -4.083000 1.241823 0.047349 13 6 0 -0.730220 0.710306 0.196733 14 6 0 0.620735 1.342112 0.200741 15 1 0 0.841590 1.831718 1.171313 16 6 0 0.621069 -1.341682 0.202575 17 1 0 0.695673 -2.164510 -0.536935 18 1 0 0.842044 -1.829905 1.173815 19 1 0 0.695134 2.163946 -0.539894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446367 0.000000 3 O 1.445636 2.490567 0.000000 4 C 4.932913 6.044173 5.493407 0.000000 5 C 3.942901 5.001753 4.559969 1.402924 0.000000 6 C 2.590823 3.672165 3.367072 2.412504 1.392312 7 C 3.942901 5.001752 4.559970 2.429598 2.819766 8 C 4.932913 6.044173 5.493408 1.395418 2.429598 9 H 5.953896 7.055686 6.461332 1.089453 2.158804 10 H 4.454510 5.415646 5.008929 2.165280 1.088368 11 H 4.454510 5.415645 5.008931 3.414761 3.908122 12 H 5.953897 7.055685 6.461333 2.157303 3.415613 13 C 2.590823 3.672165 3.367073 2.793278 2.438049 14 C 1.781035 2.646486 2.639109 4.280078 3.754646 15 H 2.431783 2.721955 3.508424 4.838627 4.386915 16 C 1.781035 2.646486 2.639108 3.817598 2.555327 17 H 2.432087 3.316709 2.751752 4.155248 2.820148 18 H 2.431783 2.721956 3.508424 4.278179 2.986652 19 H 2.432087 3.316709 2.751752 4.827638 4.489818 6 7 8 9 10 6 C 0.000000 7 C 2.438049 0.000000 8 C 2.793278 1.402924 0.000000 9 H 3.397935 3.415613 2.157303 0.000000 10 H 2.158786 3.908122 3.414761 2.486754 0.000000 11 H 3.428989 1.088368 2.165280 4.312557 4.996467 12 H 3.882704 2.158804 1.089453 2.484596 4.312557 13 C 1.420525 1.392312 2.412504 3.882704 3.428989 14 C 2.456963 2.555327 3.817598 5.369064 4.615430 15 H 3.143149 2.986652 4.278179 5.912742 5.245888 16 C 1.491400 3.754646 4.280078 4.707304 2.809395 17 H 2.165023 4.489819 4.827639 4.901605 2.743198 18 H 2.162858 4.386913 4.838626 5.085553 3.037128 19 H 3.291808 2.820148 4.155248 5.897473 5.399271 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 C 2.158786 3.397935 0.000000 14 C 2.809395 4.707304 1.491400 0.000000 15 H 3.037127 5.085553 2.162858 1.109279 0.000000 16 C 4.615430 5.369064 2.456963 2.683794 3.325289 17 H 5.399272 5.897474 3.291809 3.584156 4.348475 18 H 5.245886 5.912741 3.143148 3.325289 3.661624 19 H 2.743199 4.901605 2.165023 1.108823 1.749301 16 17 18 19 16 C 0.000000 17 H 1.108823 0.000000 18 H 1.109279 1.749301 0.000000 19 H 3.584156 4.328457 4.348475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188066 0.6836270 0.6075566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4019181103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000178 0.000000 -0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290489305 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000203251 -0.000000037 -0.000092424 2 8 -0.000662389 0.000000387 0.000702742 3 8 0.001096804 0.000000324 0.000253238 4 6 -0.000081593 -0.000009317 0.000515547 5 6 -0.000077444 0.000023249 0.000080201 6 6 -0.000066826 -0.000008530 -0.000322239 7 6 -0.000077439 -0.000023158 0.000080210 8 6 -0.000081594 0.000010001 0.000515517 9 1 0.000002477 0.000003503 0.000073231 10 1 -0.000006167 0.000002046 0.000007170 11 1 -0.000006166 -0.000002038 0.000007169 12 1 0.000002477 -0.000003402 0.000073234 13 6 -0.000066826 0.000008070 -0.000322258 14 6 -0.000065158 0.000042527 -0.000625184 15 1 -0.000012024 0.000030300 -0.000091624 16 6 -0.000065148 -0.000043400 -0.000625139 17 1 -0.000012114 0.000042265 -0.000068933 18 1 -0.000012017 -0.000030429 -0.000091585 19 1 -0.000012103 -0.000042360 -0.000068874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096804 RMS 0.000260714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016175584 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 17.09785 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.737615 0.000110 -0.155152 2 8 0 2.812657 0.000905 0.812524 3 8 0 2.065103 -0.000812 -1.563252 4 6 0 -3.142119 -0.698043 0.105761 5 6 0 -1.934241 -1.409936 0.153733 6 6 0 -0.731057 -0.710163 0.191478 7 6 0 -1.934592 1.409664 0.151809 8 6 0 -3.142293 0.697406 0.104808 9 1 0 -4.084756 -1.242779 0.065743 10 1 0 -1.940000 -2.498293 0.153217 11 1 0 -1.940621 2.498018 0.149806 12 1 0 -4.085065 1.241853 0.064047 13 6 0 -0.731234 0.710242 0.190508 14 6 0 0.619298 1.342782 0.188620 15 1 0 0.839728 1.841215 1.154872 16 6 0 0.619631 -1.342369 0.190455 17 1 0 0.693074 -2.158864 -0.556294 18 1 0 0.840185 -1.839426 1.157387 19 1 0 0.692537 2.158274 -0.559245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446413 0.000000 3 O 1.445681 2.490613 0.000000 4 C 4.936325 6.037168 5.512431 0.000000 5 C 3.945399 4.995750 4.574759 1.402876 0.000000 6 C 2.592100 3.667318 3.376503 2.412616 1.392393 7 C 3.945399 4.995749 4.574760 2.429541 2.819600 8 C 4.936325 6.037168 5.512432 1.395449 2.429541 9 H 5.957649 7.048315 6.482043 1.089451 2.158796 10 H 4.456676 5.410030 5.022402 2.165235 1.088373 11 H 4.456677 5.410029 5.022404 3.414725 3.907961 12 H 5.957649 7.048314 6.482043 2.157332 3.415563 13 C 2.592100 3.667318 3.376503 2.793352 2.437977 14 C 1.780894 2.645886 2.639063 4.280198 3.754895 15 H 2.431467 2.719630 3.504683 4.837724 4.389438 16 C 1.780894 2.645886 2.639063 3.817473 2.555030 17 H 2.431697 3.321279 2.748384 4.157045 2.822733 18 H 2.431467 2.719631 3.504683 4.274040 2.981480 19 H 2.431697 3.321279 2.748385 4.827563 4.487808 6 7 8 9 10 6 C 0.000000 7 C 2.437977 0.000000 8 C 2.793352 1.402876 0.000000 9 H 3.398056 3.415563 2.157332 0.000000 10 H 2.158800 3.907961 3.414725 2.486755 0.000000 11 H 3.428878 1.088373 2.165235 4.312534 4.996313 12 H 3.882779 2.158796 1.089451 2.484633 4.312534 13 C 1.420405 1.392393 2.412616 3.882779 3.428878 14 C 2.457244 2.555030 3.817473 5.369204 4.615747 15 H 3.147224 2.981480 4.274040 5.911664 5.249908 16 C 1.491324 3.754895 4.280198 4.707094 2.808783 17 H 2.164729 4.487809 4.827564 4.904468 2.748035 18 H 2.162642 4.389437 4.837723 5.079638 3.028514 19 H 3.289093 2.822733 4.157045 5.897483 5.396431 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 C 2.158800 3.398056 0.000000 14 C 2.808783 4.707094 1.491324 0.000000 15 H 3.028513 5.079638 2.162642 1.109354 0.000000 16 C 4.615747 5.369204 2.457244 2.685152 3.333729 17 H 5.396432 5.897484 3.289093 3.580764 4.353186 18 H 5.249907 5.911663 3.147224 3.333729 3.680642 19 H 2.748036 4.904468 2.164729 1.108915 1.749396 16 17 18 19 16 C 0.000000 17 H 1.108915 0.000000 18 H 1.109354 1.749396 0.000000 19 H 3.580763 4.317139 4.353186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196685 0.6828879 0.6068396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592880324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000171 0.000000 -0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100422841594 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000186762 -0.000000037 -0.000087372 2 8 -0.000641135 0.000000359 0.000653976 3 8 0.001029329 0.000000313 0.000254135 4 6 -0.000069754 -0.000009212 0.000486230 5 6 -0.000069621 0.000022779 0.000076329 6 6 -0.000062759 -0.000008886 -0.000303281 7 6 -0.000069616 -0.000022692 0.000076343 8 6 -0.000069755 0.000009858 0.000486205 9 1 0.000003685 0.000003478 0.000068965 10 1 -0.000005532 0.000002009 0.000006810 11 1 -0.000005531 -0.000002001 0.000006810 12 1 0.000003685 -0.000003383 0.000068968 13 6 -0.000062760 0.000008454 -0.000303301 14 6 -0.000060544 0.000039357 -0.000592835 15 1 -0.000011485 0.000027610 -0.000088589 16 6 -0.000060535 -0.000040183 -0.000592791 17 1 -0.000011482 0.000041678 -0.000064053 18 1 -0.000011478 -0.000027734 -0.000088554 19 1 -0.000011471 -0.000041767 -0.000063995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029329 RMS 0.000246198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017270081 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 17.34218 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.738699 0.000110 -0.155732 2 8 0 2.803500 0.000911 0.823263 3 8 0 2.081100 -0.000808 -1.560327 4 6 0 -3.143741 -0.698052 0.115702 5 6 0 -1.935562 -1.409855 0.155310 6 6 0 -0.732053 -0.710109 0.185274 7 6 0 -1.935912 1.409585 0.153385 8 6 0 -3.143915 0.697428 0.114749 9 1 0 -4.086640 -1.242786 0.082404 10 1 0 -1.941275 -2.498218 0.154895 11 1 0 -1.941896 2.497945 0.151484 12 1 0 -4.086948 1.241882 0.080708 13 6 0 -0.732229 0.710180 0.184304 14 6 0 0.617870 1.343426 0.176455 15 1 0 0.837901 1.850699 1.138269 16 6 0 0.618204 -1.343031 0.178291 17 1 0 0.690476 -2.153077 -0.575694 18 1 0 0.838360 -1.848933 1.140797 19 1 0 0.689941 2.152459 -0.578636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446456 0.000000 3 O 1.445727 2.490656 0.000000 4 C 4.939567 6.029832 5.531201 0.000000 5 C 3.947776 4.989502 4.589378 1.402829 0.000000 6 C 2.593320 3.662337 3.385861 2.412722 1.392471 7 C 3.947776 4.989502 4.589379 2.429486 2.819441 8 C 4.939567 6.029832 5.531201 1.395480 2.429486 9 H 5.961213 7.040574 6.502467 1.089450 2.158788 10 H 4.458737 5.404189 5.035727 2.165193 1.088378 11 H 4.458738 5.404189 5.035728 3.414690 3.907807 12 H 5.961213 7.040574 6.502468 2.157361 3.415514 13 C 2.593320 3.662337 3.385862 2.793423 2.437909 14 C 1.780760 2.645314 2.639019 4.280309 3.755133 15 H 2.431163 2.717448 3.500863 4.836863 4.391983 16 C 1.780760 2.645315 2.639018 3.817348 2.554743 17 H 2.431327 3.325900 2.745104 4.158888 2.825389 18 H 2.431163 2.717449 3.500863 4.269951 2.976343 19 H 2.431327 3.325900 2.745104 4.827488 4.485758 6 7 8 9 10 6 C 0.000000 7 C 2.437909 0.000000 8 C 2.793423 1.402829 0.000000 9 H 3.398173 3.415514 2.157361 0.000000 10 H 2.158814 3.907807 3.414690 2.486756 0.000000 11 H 3.428772 1.088378 2.165193 4.312513 4.996165 12 H 3.882851 2.158788 1.089450 2.484668 4.312513 13 C 1.420289 1.392471 2.412722 3.882851 3.428772 14 C 2.457515 2.554743 3.817348 5.369334 4.616051 15 H 3.151300 2.976343 4.269951 5.910634 5.253944 16 C 1.491251 3.755133 4.280309 4.706888 2.808191 17 H 2.164444 4.485759 4.827489 4.907399 2.752998 18 H 2.162439 4.391983 4.836863 5.073779 3.019925 19 H 3.286324 2.825389 4.158888 5.897490 5.393531 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 C 2.158814 3.398173 0.000000 14 C 2.808191 4.706888 1.491251 0.000000 15 H 3.019924 5.073779 2.162439 1.109425 0.000000 16 C 4.616051 5.369334 2.457515 2.686458 3.342115 17 H 5.393531 5.897491 3.286324 3.577225 4.357708 18 H 5.253943 5.910634 3.151300 3.342115 3.699633 19 H 2.752999 4.907399 2.164444 1.109005 1.749489 16 17 18 19 16 C 0.000000 17 H 1.109005 0.000000 18 H 1.109425 1.749489 0.000000 19 H 3.577224 4.305537 4.357708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204782 0.6821859 0.6061587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187706577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000165 0.000000 -0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547725410 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000171302 -0.000000034 -0.000082395 2 8 -0.000618956 0.000000336 0.000606564 3 8 0.000963395 0.000000296 0.000254002 4 6 -0.000058783 -0.000009087 0.000457513 5 6 -0.000062242 0.000022333 0.000072430 6 6 -0.000058847 -0.000009254 -0.000284820 7 6 -0.000062236 -0.000022249 0.000072459 8 6 -0.000058785 0.000009697 0.000457500 9 1 0.000004797 0.000003454 0.000064795 10 1 -0.000004936 0.000001973 0.000006448 11 1 -0.000004936 -0.000001965 0.000006453 12 1 0.000004797 -0.000003364 0.000064801 13 6 -0.000058848 0.000008848 -0.000284841 14 6 -0.000056045 0.000036306 -0.000560778 15 1 -0.000010972 0.000024948 -0.000085527 16 6 -0.000056037 -0.000037088 -0.000560735 17 1 -0.000010855 0.000041031 -0.000059215 18 1 -0.000010967 -0.000025065 -0.000085493 19 1 -0.000010846 -0.000041116 -0.000059161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963395 RMS 0.000231975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 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 46 Maximum DWI gradient std dev = 0.018481345 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 17.58651 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.739723 0.000109 -0.156309 2 8 0 2.794153 0.000917 0.833903 3 8 0 2.097013 -0.000804 -1.557239 4 6 0 -3.145230 -0.698060 0.125629 5 6 0 -1.936808 -1.409778 0.156897 6 6 0 -0.733028 -0.710058 0.179090 7 6 0 -1.937158 1.409510 0.154972 8 6 0 -3.145403 0.697450 0.124676 9 1 0 -4.088341 -1.242791 0.099029 10 1 0 -1.942477 -2.498147 0.156582 11 1 0 -1.943098 2.497876 0.153171 12 1 0 -4.088650 1.241910 0.097333 13 6 0 -0.733205 0.710120 0.178120 14 6 0 0.616452 1.344043 0.164247 15 1 0 0.836107 1.860165 1.121505 16 6 0 0.616786 -1.343664 0.166083 17 1 0 0.687882 -2.147148 -0.595127 18 1 0 0.836569 -1.858423 1.124046 19 1 0 0.687348 2.146503 -0.598062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446494 0.000000 3 O 1.445774 2.490696 0.000000 4 C 4.942640 6.022166 5.549714 0.000000 5 C 3.950033 4.983010 4.603823 1.402784 0.000000 6 C 2.594481 3.657222 3.395146 2.412824 1.392547 7 C 3.950033 4.983010 4.603824 2.429434 2.819289 8 C 4.942640 6.022166 5.549714 1.395510 2.429434 9 H 5.964590 7.032466 6.522604 1.089449 2.158779 10 H 4.460693 5.398125 5.048900 2.165152 1.088383 11 H 4.460693 5.398124 5.048901 3.414657 3.907661 12 H 5.964590 7.032466 6.522605 2.157388 3.415468 13 C 2.594481 3.657222 3.395146 2.793491 2.437844 14 C 1.780633 2.644770 2.638975 4.280412 3.755359 15 H 2.430872 2.715412 3.496964 4.836045 4.394549 16 C 1.780633 2.644770 2.638975 3.817224 2.554466 17 H 2.430976 3.330569 2.741916 4.160780 2.828118 18 H 2.430872 2.715412 3.496964 4.265912 2.971242 19 H 2.430976 3.330569 2.741916 4.827413 4.483670 6 7 8 9 10 6 C 0.000000 7 C 2.437844 0.000000 8 C 2.793491 1.402784 0.000000 9 H 3.398285 3.415468 2.157388 0.000000 10 H 2.158827 3.907661 3.414657 2.486757 0.000000 11 H 3.428671 1.088383 2.165152 4.312492 4.996024 12 H 3.882919 2.158779 1.089449 2.484702 4.312492 13 C 1.420179 1.392547 2.412824 3.882919 3.428671 14 C 2.457774 2.554466 3.817224 5.369455 4.616341 15 H 3.155374 2.971242 4.265912 5.909652 5.257993 16 C 1.491182 3.755359 4.280412 4.706686 2.807623 17 H 2.164168 4.483670 4.827414 4.910399 2.758089 18 H 2.162249 4.394548 4.836045 5.067978 3.011367 19 H 3.283501 2.828118 4.160780 5.897496 5.390570 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 C 2.158827 3.398285 0.000000 14 C 2.807623 4.706686 1.491182 0.000000 15 H 3.011366 5.067978 2.162249 1.109493 0.000000 16 C 4.616341 5.369455 2.457774 2.687708 3.350441 17 H 5.390570 5.897497 3.283501 3.573537 4.362036 18 H 5.257992 5.909652 3.155373 3.350441 3.718589 19 H 2.758089 4.910399 2.164168 1.109091 1.749580 16 17 18 19 16 C 0.000000 17 H 1.109091 0.000000 18 H 1.109493 1.749580 0.000000 19 H 3.573537 4.293653 4.362036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212370 0.6815211 0.6055137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803653070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000159 0.000000 -0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665277410 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.92D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000156844 -0.000000035 -0.000077505 2 8 -0.000595862 0.000000305 0.000560508 3 8 0.000898975 0.000000292 0.000252830 4 6 -0.000048616 -0.000009014 0.000429398 5 6 -0.000055372 0.000021910 0.000068523 6 6 -0.000055054 -0.000009557 -0.000266837 7 6 -0.000055366 -0.000021830 0.000068541 8 6 -0.000048618 0.000009587 0.000429371 9 1 0.000005817 0.000003431 0.000060720 10 1 -0.000004380 0.000001939 0.000006092 11 1 -0.000004380 -0.000001932 0.000006089 12 1 0.000005818 -0.000003347 0.000060721 13 6 -0.000055057 0.000009179 -0.000266852 14 6 -0.000051670 0.000033403 -0.000529006 15 1 -0.000010485 0.000022307 -0.000082430 16 6 -0.000051662 -0.000034138 -0.000528963 17 1 -0.000010233 0.000040328 -0.000054429 18 1 -0.000010478 -0.000022428 -0.000082402 19 1 -0.000010221 -0.000040402 -0.000054368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898975 RMS 0.000218035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019808460 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 17.83083 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.740688 0.000109 -0.156884 2 8 0 2.784616 0.000923 0.844443 3 8 0 2.112841 -0.000799 -1.553988 4 6 0 -3.146585 -0.698068 0.135541 5 6 0 -1.937979 -1.409705 0.158493 6 6 0 -0.733984 -0.710010 0.172924 7 6 0 -1.938330 1.409439 0.156568 8 6 0 -3.146758 0.697471 0.134588 9 1 0 -4.089862 -1.242796 0.115617 10 1 0 -1.943605 -2.498079 0.158277 11 1 0 -1.944226 2.497810 0.154865 12 1 0 -4.090170 1.241936 0.113920 13 6 0 -0.734161 0.710063 0.171954 14 6 0 0.615044 1.344632 0.151998 15 1 0 0.834346 1.869608 1.104584 16 6 0 0.615378 -1.344270 0.153835 17 1 0 0.685290 -2.141078 -0.614589 18 1 0 0.834811 -1.867889 1.107138 19 1 0 0.684758 2.140406 -0.617514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446527 0.000000 3 O 1.445821 2.490734 0.000000 4 C 4.945544 6.014173 5.567967 0.000000 5 C 3.952169 4.976274 4.618090 1.402741 0.000000 6 C 2.595582 3.651973 3.404353 2.412920 1.392619 7 C 3.952169 4.976274 4.618090 2.429384 2.819145 8 C 4.945544 6.014173 5.567967 1.395539 2.429384 9 H 5.967779 7.023992 6.542450 1.089448 2.158771 10 H 4.462543 5.391837 5.061918 2.165113 1.088388 11 H 4.462543 5.391837 5.061918 3.414626 3.907522 12 H 5.967779 7.023992 6.542451 2.157415 3.415423 13 C 2.595582 3.651973 3.404353 2.793555 2.437782 14 C 1.780513 2.644254 2.638933 4.280507 3.755575 15 H 2.430593 2.713523 3.492990 4.835268 4.397132 16 C 1.780513 2.644254 2.638933 3.817103 2.554200 17 H 2.430646 3.335283 2.738825 4.162721 2.830920 18 H 2.430593 2.713523 3.492990 4.261924 2.966180 19 H 2.430646 3.335283 2.738826 4.827341 4.481544 6 7 8 9 10 6 C 0.000000 7 C 2.437782 0.000000 8 C 2.793555 1.402741 0.000000 9 H 3.398391 3.415423 2.157415 0.000000 10 H 2.158839 3.907522 3.414626 2.486759 0.000000 11 H 3.428574 1.088388 2.165113 4.312473 4.995890 12 H 3.882984 2.158771 1.089448 2.484733 4.312473 13 C 1.420074 1.392619 2.412920 3.882984 3.428574 14 C 2.458021 2.554200 3.817103 5.369566 4.616616 15 H 3.159443 2.966180 4.261924 5.908717 5.262053 16 C 1.491116 3.755575 4.280507 4.706488 2.807078 17 H 2.163902 4.481544 4.827341 4.913470 2.763307 18 H 2.162072 4.397132 4.835268 5.062238 3.002844 19 H 3.280625 2.830920 4.162721 5.897502 5.387550 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 C 2.158839 3.398391 0.000000 14 C 2.807078 4.706488 1.491116 0.000000 15 H 3.002844 5.062238 2.162072 1.109556 0.000000 16 C 4.616616 5.369566 2.458021 2.688902 3.358702 17 H 5.387550 5.897503 3.280625 3.569701 4.366163 18 H 5.262052 5.908717 3.159443 3.358702 3.737497 19 H 2.763307 4.913470 2.163902 1.109174 1.749667 16 17 18 19 16 C 0.000000 17 H 1.109174 0.000000 18 H 1.109556 1.749667 0.000000 19 H 3.569701 4.281486 4.366163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219464 0.6808932 0.6049045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440700738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000153 0.000000 -0.000409 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775628485 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000143347 -0.000000030 -0.000072687 2 8 -0.000571887 0.000000279 0.000515755 3 8 0.000836038 0.000000277 0.000250657 4 6 -0.000039258 -0.000008928 0.000401823 5 6 -0.000048939 0.000021505 0.000064594 6 6 -0.000051410 -0.000009859 -0.000249297 7 6 -0.000048935 -0.000021429 0.000064623 8 6 -0.000039259 0.000009467 0.000401815 9 1 0.000006749 0.000003410 0.000056729 10 1 -0.000003861 0.000001907 0.000005730 11 1 -0.000003860 -0.000001900 0.000005736 12 1 0.000006748 -0.000003330 0.000056737 13 6 -0.000051412 0.000009501 -0.000249322 14 6 -0.000047407 0.000030632 -0.000497516 15 1 -0.000010019 0.000019708 -0.000079306 16 6 -0.000047400 -0.000031327 -0.000497478 17 1 -0.000009613 0.000039562 -0.000049682 18 1 -0.000010015 -0.000019812 -0.000079279 19 1 -0.000009605 -0.000039634 -0.000049634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836038 RMS 0.000204363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021281764 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 18.07516 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.741595 0.000109 -0.157456 2 8 0 2.774890 0.000929 0.854881 3 8 0 2.128580 -0.000795 -1.550573 4 6 0 -3.147807 -0.698075 0.145438 5 6 0 -1.939076 -1.409636 0.160097 6 6 0 -0.734920 -0.709964 0.166776 7 6 0 -1.939426 1.409372 0.158172 8 6 0 -3.147981 0.697491 0.144486 9 1 0 -4.091202 -1.242800 0.132169 10 1 0 -1.944660 -2.498014 0.159977 11 1 0 -1.945280 2.497747 0.156566 12 1 0 -4.091511 1.241962 0.130473 13 6 0 -0.735096 0.710009 0.165806 14 6 0 0.613645 1.345191 0.139709 15 1 0 0.832617 1.879022 1.087509 16 6 0 0.613980 -1.344846 0.141548 17 1 0 0.682705 -2.134868 -0.634072 18 1 0 0.833084 -1.877326 1.090076 19 1 0 0.682174 2.134169 -0.636989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446557 0.000000 3 O 1.445868 2.490769 0.000000 4 C 4.948279 6.005852 5.585958 0.000000 5 C 3.954183 4.969295 4.632176 1.402699 0.000000 6 C 2.596624 3.646591 3.413479 2.413011 1.392687 7 C 3.954183 4.969295 4.632176 2.429337 2.819009 8 C 4.948279 6.005852 5.585958 1.395566 2.429337 9 H 5.970781 7.015155 6.562003 1.089447 2.158764 10 H 4.464287 5.385328 5.074778 2.165077 1.088392 11 H 4.464287 5.385328 5.074779 3.414597 3.907390 12 H 5.970781 7.015154 6.562004 2.157440 3.415381 13 C 2.596624 3.646591 3.413479 2.793616 2.437724 14 C 1.780400 2.643764 2.638894 4.280595 3.755779 15 H 2.430327 2.711784 3.488941 4.834532 4.399732 16 C 1.780400 2.643764 2.638894 3.816984 2.553945 17 H 2.430336 3.340037 2.735836 4.164713 2.833796 18 H 2.430327 2.711784 3.488941 4.257989 2.961159 19 H 2.430336 3.340037 2.735836 4.827272 4.479381 6 7 8 9 10 6 C 0.000000 7 C 2.437724 0.000000 8 C 2.793616 1.402699 0.000000 9 H 3.398491 3.415381 2.157439 0.000000 10 H 2.158851 3.907390 3.414597 2.486761 0.000000 11 H 3.428482 1.088392 2.165077 4.312455 4.995762 12 H 3.883045 2.158764 1.089447 2.484763 4.312455 13 C 1.419974 1.392687 2.413011 3.883045 3.428482 14 C 2.458256 2.553945 3.816984 5.369668 4.616878 15 H 3.163506 2.961159 4.257989 5.907828 5.266120 16 C 1.491053 3.755779 4.280595 4.706297 2.806559 17 H 2.163646 4.479381 4.827273 4.916614 2.768652 18 H 2.161909 4.399732 4.834532 5.056560 2.994360 19 H 3.277695 2.833796 4.164713 5.897511 5.384471 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 C 2.158851 3.398491 0.000000 14 C 2.806559 4.706297 1.491053 0.000000 15 H 2.994360 5.056560 2.161909 1.109616 0.000000 16 C 4.616878 5.369668 2.458256 2.690037 3.366893 17 H 5.384472 5.897512 3.277695 3.565714 4.370083 18 H 5.266119 5.907828 3.163506 3.366893 3.756349 19 H 2.768652 4.916614 2.163646 1.109253 1.749750 16 17 18 19 16 C 0.000000 17 H 1.109253 0.000000 18 H 1.109616 1.749750 0.000000 19 H 3.565713 4.269037 4.370082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226075 0.6803023 0.6043310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098837386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000146 0.000000 -0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100878903556 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000130798 -0.000000033 -0.000067949 2 8 -0.000547066 0.000000253 0.000472280 3 8 0.000774547 0.000000272 0.000247498 4 6 -0.000030691 -0.000008829 0.000374811 5 6 -0.000042924 0.000021128 0.000060659 6 6 -0.000047920 -0.000010163 -0.000232190 7 6 -0.000042918 -0.000021055 0.000060675 8 6 -0.000030692 0.000009332 0.000374777 9 1 0.000007594 0.000003387 0.000052831 10 1 -0.000003378 0.000001877 0.000005378 11 1 -0.000003378 -0.000001871 0.000005372 12 1 0.000007596 -0.000003314 0.000052828 13 6 -0.000047925 0.000009837 -0.000232197 14 6 -0.000043254 0.000027997 -0.000466298 15 1 -0.000009577 0.000017129 -0.000076150 16 6 -0.000043246 -0.000028644 -0.000466263 17 1 -0.000009003 0.000038742 -0.000044997 18 1 -0.000009571 -0.000017245 -0.000076128 19 1 -0.000008992 -0.000038801 -0.000044936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774547 RMS 0.000190951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022928553 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 18.31949 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.742443 0.000109 -0.158025 2 8 0 2.764978 0.000935 0.865216 3 8 0 2.144228 -0.000790 -1.546996 4 6 0 -3.148897 -0.698082 0.155322 5 6 0 -1.940097 -1.409571 0.161709 6 6 0 -0.735834 -0.709922 0.160644 7 6 0 -1.940447 1.409308 0.159784 8 6 0 -3.149070 0.697511 0.154369 9 1 0 -4.092362 -1.242802 0.148688 10 1 0 -1.945640 -2.497953 0.161685 11 1 0 -1.946260 2.497688 0.158272 12 1 0 -4.092671 1.241987 0.146990 13 6 0 -0.736011 0.709957 0.159674 14 6 0 0.612258 1.345719 0.127385 15 1 0 0.830918 1.888401 1.070283 16 6 0 0.612592 -1.345392 0.129224 17 1 0 0.680126 -2.128517 -0.653570 18 1 0 0.831388 -1.886731 1.072861 19 1 0 0.679597 2.127791 -0.656478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446582 0.000000 3 O 1.445916 2.490802 0.000000 4 C 4.950844 5.997207 5.603684 0.000000 5 C 3.956074 4.962074 4.646079 1.402660 0.000000 6 C 2.597605 3.641075 3.422522 2.413098 1.392752 7 C 3.956074 4.962074 4.646079 2.429293 2.818880 8 C 4.950844 5.997207 5.603684 1.395593 2.429293 9 H 5.973596 7.005955 6.581261 1.089446 2.158756 10 H 4.465924 5.378598 5.087478 2.165042 1.088397 11 H 4.465924 5.378598 5.087478 3.414570 3.907265 12 H 5.973596 7.005955 6.581261 2.157463 3.415341 13 C 2.597605 3.641074 3.422523 2.793674 2.437669 14 C 1.780294 2.643302 2.638858 4.280676 3.755971 15 H 2.430075 2.710197 3.484820 4.833837 4.402346 16 C 1.780294 2.643302 2.638858 3.816870 2.553703 17 H 2.430047 3.344829 2.732951 4.166758 2.836747 18 H 2.430075 2.710197 3.484820 4.254107 2.956181 19 H 2.430047 3.344829 2.732952 4.827209 4.477182 6 7 8 9 10 6 C 0.000000 7 C 2.437669 0.000000 8 C 2.793674 1.402660 0.000000 9 H 3.398586 3.415341 2.157463 0.000000 10 H 2.158863 3.907265 3.414570 2.486763 0.000000 11 H 3.428396 1.088397 2.165042 4.312437 4.995643 12 H 3.883103 2.158756 1.089446 2.484791 4.312437 13 C 1.419879 1.392752 2.413098 3.883103 3.428396 14 C 2.458479 2.553703 3.816870 5.369763 4.617124 15 H 3.167560 2.956181 4.254107 5.906985 5.270193 16 C 1.490994 3.755971 4.280676 4.706113 2.806065 17 H 2.163401 4.477182 4.827209 4.919833 2.774125 18 H 2.161760 4.402346 4.833837 5.050946 2.985920 19 H 3.274713 2.836747 4.166758 5.897524 5.381335 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 C 2.158863 3.398586 0.000000 14 C 2.806065 4.706113 1.490994 0.000000 15 H 2.985920 5.050946 2.161760 1.109672 0.000000 16 C 4.617124 5.369763 2.458479 2.691112 3.375008 17 H 5.381335 5.897524 3.274713 3.561575 4.373790 18 H 5.270193 5.906985 3.167560 3.375008 3.775133 19 H 2.774125 4.919833 2.163401 1.109329 1.749830 16 17 18 19 16 C 0.000000 17 H 1.109329 0.000000 18 H 1.109672 1.749830 0.000000 19 H 3.561575 4.256309 4.373790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232217 0.6797481 0.6037932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1778061031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000140 0.000000 -0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975221352 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000119122 -0.000000024 -0.000063326 2 8 -0.000521366 0.000000227 0.000430089 3 8 0.000714473 0.000000252 0.000243363 4 6 -0.000022833 -0.000008804 0.000348273 5 6 -0.000037423 0.000020773 0.000056715 6 6 -0.000044536 -0.000010389 -0.000215470 7 6 -0.000037420 -0.000020705 0.000056740 8 6 -0.000022834 0.000009275 0.000348281 9 1 0.000008358 0.000003369 0.000049001 10 1 -0.000002931 0.000001848 0.000005014 11 1 -0.000002931 -0.000001842 0.000005024 12 1 0.000008357 -0.000003299 0.000049013 13 6 -0.000044537 0.000010080 -0.000215494 14 6 -0.000039211 0.000025511 -0.000435348 15 1 -0.000009151 0.000014603 -0.000072964 16 6 -0.000039204 -0.000026119 -0.000435313 17 1 -0.000008396 0.000037857 -0.000040348 18 1 -0.000009150 -0.000014695 -0.000072944 19 1 -0.000008388 -0.000037916 -0.000040305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714473 RMS 0.000177784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 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 13 Maximum DWI gradient std dev = 0.024779109 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 18.56382 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.743232 0.000108 -0.158591 2 8 0 2.754880 0.000941 0.875444 3 8 0 2.159782 -0.000786 -1.543255 4 6 0 -3.149854 -0.698088 0.165191 5 6 0 -1.941042 -1.409509 0.163327 6 6 0 -0.736728 -0.709881 0.154528 7 6 0 -1.941393 1.409249 0.161402 8 6 0 -3.150028 0.697530 0.164238 9 1 0 -4.093344 -1.242804 0.165172 10 1 0 -1.946546 -2.497896 0.163396 11 1 0 -1.947166 2.497633 0.159984 12 1 0 -4.093653 1.242012 0.163475 13 6 0 -0.736904 0.709909 0.153558 14 6 0 0.610881 1.346217 0.115026 15 1 0 0.829250 1.897742 1.052907 16 6 0 0.611216 -1.345907 0.116865 17 1 0 0.677556 -2.122028 -0.673076 18 1 0 0.829721 -1.896095 1.055499 19 1 0 0.677029 2.121274 -0.675976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446604 0.000000 3 O 1.445963 2.490833 0.000000 4 C 4.953241 5.988238 5.621143 0.000000 5 C 3.957844 4.954611 4.659794 1.402623 0.000000 6 C 2.598524 3.635425 3.431480 2.413179 1.392814 7 C 3.957844 4.954611 4.659795 2.429251 2.818759 8 C 4.953241 5.988238 5.621143 1.395618 2.429251 9 H 5.976225 6.996397 6.600221 1.089445 2.158749 10 H 4.467455 5.371648 5.100013 2.165009 1.088400 11 H 4.467455 5.371648 5.100014 3.414545 3.907149 12 H 5.976225 6.996396 6.600221 2.157485 3.415303 13 C 2.598524 3.635425 3.431480 2.793728 2.437617 14 C 1.780195 2.642865 2.638827 4.280751 3.756152 15 H 2.429836 2.708764 3.480629 4.833181 4.404973 16 C 1.780195 2.642865 2.638827 3.816759 2.553473 17 H 2.429778 3.349654 2.730177 4.168857 2.839773 18 H 2.429836 2.708764 3.480629 4.250281 2.951249 19 H 2.429778 3.349654 2.730177 4.827152 4.474948 6 7 8 9 10 6 C 0.000000 7 C 2.437617 0.000000 8 C 2.793728 1.402623 0.000000 9 H 3.398675 3.415303 2.157485 0.000000 10 H 2.158873 3.907149 3.414545 2.486765 0.000000 11 H 3.428314 1.088400 2.165009 4.312421 4.995530 12 H 3.883157 2.158749 1.089445 2.484816 4.312421 13 C 1.419790 1.392814 2.413179 3.883157 3.428314 14 C 2.458689 2.553473 3.816759 5.369849 4.617356 15 H 3.171604 2.951248 4.250281 5.906186 5.274268 16 C 1.490939 3.756152 4.280751 4.705937 2.805599 17 H 2.163166 4.474948 4.827152 4.923127 2.779725 18 H 2.161623 4.404972 4.833181 5.045398 2.977528 19 H 3.271679 2.839773 4.168857 5.897543 5.378142 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 C 2.158873 3.398675 0.000000 14 C 2.805599 4.705937 1.490939 0.000000 15 H 2.977527 5.045398 2.161623 1.109723 0.000000 16 C 4.617356 5.369849 2.458689 2.692125 3.383042 17 H 5.378143 5.897543 3.271679 3.557284 4.377280 18 H 5.274268 5.906186 3.171604 3.383042 3.793838 19 H 2.779726 4.923127 2.163166 1.109402 1.749907 16 17 18 19 16 C 0.000000 17 H 1.109402 0.000000 18 H 1.109723 1.749907 0.000000 19 H 3.557284 4.243302 4.377280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237900 0.6792307 0.6032910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478335500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000134 0.000000 -0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064694181 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000108377 -0.000000033 -0.000058799 2 8 -0.000494886 0.000000203 0.000389077 3 8 0.000655758 0.000000254 0.000238329 4 6 -0.000015725 -0.000008758 0.000322260 5 6 -0.000032317 0.000020440 0.000052773 6 6 -0.000041309 -0.000010619 -0.000199152 7 6 -0.000032310 -0.000020376 0.000052795 8 6 -0.000015727 0.000009194 0.000322227 9 1 0.000009041 0.000003349 0.000045264 10 1 -0.000002519 0.000001822 0.000004669 11 1 -0.000002518 -0.000001816 0.000004661 12 1 0.000009044 -0.000003286 0.000045259 13 6 -0.000041313 0.000010340 -0.000199139 14 6 -0.000035260 0.000023163 -0.000404653 15 1 -0.000008751 0.000012096 -0.000069746 16 6 -0.000035252 -0.000023723 -0.000404617 17 1 -0.000007799 0.000036919 -0.000035768 18 1 -0.000008746 -0.000012203 -0.000069731 19 1 -0.000007788 -0.000036967 -0.000035708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655758 RMS 0.000164853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 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 15 Maximum DWI gradient std dev = 0.026887470 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 18.80815 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.743962 0.000108 -0.159153 2 8 0 2.744599 0.000946 0.885565 3 8 0 2.175239 -0.000781 -1.539351 4 6 0 -3.150679 -0.698093 0.175045 5 6 0 -1.941912 -1.409452 0.164951 6 6 0 -0.737600 -0.709844 0.148426 7 6 0 -1.942262 1.409193 0.163025 8 6 0 -3.150852 0.697548 0.174092 9 1 0 -4.094147 -1.242805 0.181625 10 1 0 -1.947377 -2.497842 0.165112 11 1 0 -1.947998 2.497582 0.161699 12 1 0 -4.094456 1.242035 0.179927 13 6 0 -0.737777 0.709863 0.147457 14 6 0 0.609515 1.346683 0.102635 15 1 0 0.827610 1.907038 1.035387 16 6 0 0.609850 -1.346390 0.104474 17 1 0 0.674996 -2.115400 -0.692586 18 1 0 0.828084 -1.905417 1.037991 19 1 0 0.674470 2.114619 -0.695475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446621 0.000000 3 O 1.446011 2.490862 0.000000 4 C 4.955470 5.978946 5.638333 0.000000 5 C 3.959491 4.946908 4.673321 1.402587 0.000000 6 C 2.599382 3.629643 3.440348 2.413254 1.392872 7 C 3.959491 4.946908 4.673321 2.429212 2.818646 8 C 4.955470 5.978946 5.638333 1.395641 2.429212 9 H 5.978669 6.986480 6.618881 1.089444 2.158742 10 H 4.468880 5.364479 5.112384 2.164979 1.088404 11 H 4.468880 5.364479 5.112384 3.414521 3.907039 12 H 5.978669 6.986480 6.618880 2.157506 3.415267 13 C 2.599382 3.629643 3.440348 2.793778 2.437569 14 C 1.780103 2.642455 2.638800 4.280819 3.756320 15 H 2.429611 2.707487 3.476371 4.832564 4.407609 16 C 1.780103 2.642456 2.638800 3.816654 2.553257 17 H 2.429529 3.354510 2.727517 4.171011 2.842875 18 H 2.429611 2.707487 3.476371 4.246511 2.946363 19 H 2.429529 3.354510 2.727517 4.827103 4.472680 6 7 8 9 10 6 C 0.000000 7 C 2.437569 0.000000 8 C 2.793778 1.402587 0.000000 9 H 3.398758 3.415267 2.157506 0.000000 10 H 2.158883 3.907039 3.414521 2.486767 0.000000 11 H 3.428238 1.088404 2.164979 4.312406 4.995425 12 H 3.883208 2.158742 1.089444 2.484841 4.312406 13 C 1.419707 1.392872 2.413254 3.883208 3.428238 14 C 2.458886 2.553257 3.816654 5.369928 4.617573 15 H 3.175635 2.946363 4.246511 5.905431 5.278343 16 C 1.490887 3.756321 4.280819 4.705770 2.805161 17 H 2.162942 4.472680 4.827103 4.926499 2.785453 18 H 2.161501 4.407609 4.832565 5.039918 2.969187 19 H 3.268594 2.842875 4.171011 5.897569 5.374895 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 C 2.158883 3.398758 0.000000 14 C 2.805161 4.705770 1.490887 0.000000 15 H 2.969187 5.039918 2.161501 1.109770 0.000000 16 C 4.617573 5.369928 2.458886 2.693074 3.390990 17 H 5.374895 5.897569 3.268594 3.552841 4.380547 18 H 5.278343 5.905432 3.175635 3.390990 3.812456 19 H 2.785453 4.926499 2.162942 1.109470 1.749979 16 17 18 19 16 C 0.000000 17 H 1.109470 0.000000 18 H 1.109770 1.749979 0.000000 19 H 3.552841 4.230020 4.380547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243136 0.6787499 0.6028243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199659963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000127 0.000000 -0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147427833 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000098522 -0.000000018 -0.000054319 2 8 -0.000467609 0.000000179 0.000349242 3 8 0.000598382 0.000000227 0.000232330 4 6 -0.000009332 -0.000008711 0.000296664 5 6 -0.000027612 0.000020128 0.000048842 6 6 -0.000038229 -0.000010841 -0.000183148 7 6 -0.000027611 -0.000020070 0.000048866 8 6 -0.000009335 0.000009115 0.000296668 9 1 0.000009648 0.000003333 0.000041582 10 1 -0.000002140 0.000001797 0.000004305 11 1 -0.000002140 -0.000001791 0.000004314 12 1 0.000009648 -0.000003273 0.000041592 13 6 -0.000038228 0.000010577 -0.000183170 14 6 -0.000031423 0.000020969 -0.000374206 15 1 -0.000008364 0.000009644 -0.000066492 16 6 -0.000031419 -0.000021491 -0.000374178 17 1 -0.000007201 0.000035916 -0.000031224 18 1 -0.000008363 -0.000009728 -0.000066481 19 1 -0.000007194 -0.000035962 -0.000031183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598382 RMS 0.000152147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 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 64 Maximum DWI gradient std dev = 0.029300450 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 19.05247 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.744633 0.000108 -0.159712 2 8 0 2.734136 0.000952 0.895576 3 8 0 2.190596 -0.000777 -1.535285 4 6 0 -3.151371 -0.698097 0.184885 5 6 0 -1.942705 -1.409398 0.166579 6 6 0 -0.738451 -0.709809 0.142338 7 6 0 -1.943056 1.409142 0.164654 8 6 0 -3.151545 0.697566 0.183932 9 1 0 -4.094773 -1.242805 0.198045 10 1 0 -1.948134 -2.497792 0.166831 11 1 0 -1.948755 2.497534 0.163419 12 1 0 -4.095081 1.242057 0.196348 13 6 0 -0.738627 0.709820 0.141368 14 6 0 0.608161 1.347116 0.090213 15 1 0 0.825998 1.916286 1.017725 16 6 0 0.608495 -1.346840 0.092054 17 1 0 0.672448 -2.108635 -0.712090 18 1 0 0.826474 -1.914688 1.020343 19 1 0 0.671923 2.107827 -0.714971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446634 0.000000 3 O 1.446058 2.490888 0.000000 4 C 4.957529 5.969334 5.655250 0.000000 5 C 3.961015 4.938965 4.686655 1.402554 0.000000 6 C 2.600177 3.623729 3.449124 2.413324 1.392926 7 C 3.961015 4.938965 4.686655 2.429175 2.818541 8 C 4.957529 5.969334 5.655250 1.395663 2.429175 9 H 5.980926 6.976208 6.637238 1.089443 2.158735 10 H 4.470197 5.357093 5.124585 2.164950 1.088408 11 H 4.470197 5.357093 5.124585 3.414499 3.906938 12 H 5.980927 6.976208 6.637238 2.157526 3.415234 13 C 2.600177 3.623729 3.449125 2.793825 2.437524 14 C 1.780018 2.642071 2.638780 4.280881 3.756477 15 H 2.429401 2.706366 3.472047 4.831986 4.410255 16 C 1.780018 2.642071 2.638780 3.816554 2.553056 17 H 2.429300 3.359391 2.724976 4.173221 2.846053 18 H 2.429401 2.706366 3.472048 4.242799 2.941528 19 H 2.429300 3.359391 2.724976 4.827063 4.470379 6 7 8 9 10 6 C 0.000000 7 C 2.437524 0.000000 8 C 2.793825 1.402554 0.000000 9 H 3.398836 3.415234 2.157526 0.000000 10 H 2.158893 3.906938 3.414499 2.486770 0.000000 11 H 3.428167 1.088408 2.164950 4.312392 4.995327 12 H 3.883255 2.158735 1.089443 2.484863 4.312392 13 C 1.419629 1.392926 2.413324 3.883255 3.428167 14 C 2.459069 2.553056 3.816554 5.370000 4.617774 15 H 3.179651 2.941528 4.242799 5.904720 5.282416 16 C 1.490839 3.756477 4.280881 4.705612 2.804753 17 H 2.162729 4.470380 4.827063 4.929949 2.791307 18 H 2.161392 4.410254 4.831986 5.034508 2.960903 19 H 3.265457 2.846053 4.173221 5.897604 5.371593 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 C 2.158893 3.398836 0.000000 14 C 2.804753 4.705612 1.490839 0.000000 15 H 2.960902 5.034508 2.161392 1.109813 0.000000 16 C 4.617774 5.370000 2.459069 2.693957 3.398848 17 H 5.371593 5.897604 3.265457 3.548245 4.383586 18 H 5.282416 5.904720 3.179651 3.398848 3.830975 19 H 2.791307 4.929949 2.162729 1.109535 1.750046 16 17 18 19 16 C 0.000000 17 H 1.109535 0.000000 18 H 1.109813 1.750046 0.000000 19 H 3.548245 4.216464 4.383586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247935 0.6783056 0.6023930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0942015434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000121 0.000000 -0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223521344 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000089504 -0.000000031 -0.000049913 2 8 -0.000439538 0.000000159 0.000310548 3 8 0.000542297 0.000000231 0.000225409 4 6 -0.000003660 -0.000008618 0.000271532 5 6 -0.000023262 0.000019843 0.000044909 6 6 -0.000035317 -0.000011090 -0.000167491 7 6 -0.000023256 -0.000019787 0.000044928 8 6 -0.000003662 0.000008989 0.000271505 9 1 0.000010178 0.000003315 0.000037984 10 1 -0.000001796 0.000001774 0.000003957 11 1 -0.000001795 -0.000001769 0.000003953 12 1 0.000010181 -0.000003261 0.000037981 13 6 -0.000035318 0.000010855 -0.000167490 14 6 -0.000027674 0.000018918 -0.000343995 15 1 -0.000007998 0.000007217 -0.000063207 16 6 -0.000027669 -0.000019392 -0.000343970 17 1 -0.000006616 0.000034857 -0.000026750 18 1 -0.000007995 -0.000007314 -0.000063197 19 1 -0.000006605 -0.000034893 -0.000026696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542297 RMS 0.000139651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032095029 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 19.29680 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.745246 0.000107 -0.160267 2 8 0 2.723493 0.000957 0.905476 3 8 0 2.205851 -0.000772 -1.531055 4 6 0 -3.151932 -0.698101 0.194712 5 6 0 -1.943422 -1.409349 0.168212 6 6 0 -0.739279 -0.709778 0.136262 7 6 0 -1.943772 1.409094 0.166286 8 6 0 -3.152105 0.697583 0.193758 9 1 0 -4.095221 -1.242804 0.214436 10 1 0 -1.948816 -2.497746 0.168553 11 1 0 -1.949437 2.497490 0.165140 12 1 0 -4.095529 1.242078 0.212738 13 6 0 -0.739456 0.709780 0.135292 14 6 0 0.606818 1.347516 0.077764 15 1 0 0.824414 1.925479 0.999926 16 6 0 0.607153 -1.347257 0.079605 17 1 0 0.669912 -2.101735 -0.731585 18 1 0 0.824892 -1.923906 1.002555 19 1 0 0.669390 2.100901 -0.734455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446644 0.000000 3 O 1.446104 2.490912 0.000000 4 C 4.959421 5.959403 5.671894 0.000000 5 C 3.962416 4.930783 4.699795 1.402523 0.000000 6 C 2.600910 3.617682 3.457807 2.413389 1.392976 7 C 3.962416 4.930783 4.699794 2.429142 2.818444 8 C 4.959421 5.959403 5.671894 1.395684 2.429142 9 H 5.982999 6.965582 6.655290 1.089442 2.158729 10 H 4.471408 5.349491 5.136615 2.164924 1.088411 11 H 4.471408 5.349491 5.136615 3.414479 3.906845 12 H 5.982999 6.965582 6.655290 2.157544 3.415203 13 C 2.600910 3.617683 3.457807 2.793868 2.437483 14 C 1.779940 2.641712 2.638766 4.280937 3.756622 15 H 2.429205 2.705403 3.467661 4.831445 4.412906 16 C 1.779940 2.641712 2.638766 3.816460 2.552869 17 H 2.429092 3.364295 2.722556 4.175489 2.849307 18 H 2.429205 2.705403 3.467661 4.239144 2.936743 19 H 2.429092 3.364295 2.722556 4.827034 4.468047 6 7 8 9 10 6 C 0.000000 7 C 2.437483 0.000000 8 C 2.793868 1.402523 0.000000 9 H 3.398907 3.415203 2.157544 0.000000 10 H 2.158901 3.906845 3.414479 2.486772 0.000000 11 H 3.428102 1.088411 2.164924 4.312380 4.995237 12 H 3.883298 2.158729 1.089442 2.484883 4.312380 13 C 1.419558 1.392976 2.413389 3.883298 3.428102 14 C 2.459239 2.552869 3.816460 5.370065 4.617959 15 H 3.183650 2.936744 4.239144 5.904051 5.286483 16 C 1.490795 3.756622 4.280937 4.705465 2.804374 17 H 2.162527 4.468047 4.827034 4.933478 2.797286 18 H 2.161297 4.412906 4.831446 5.029169 2.952679 19 H 3.262271 2.849307 4.175489 5.897650 5.368238 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 C 2.158901 3.398907 0.000000 14 C 2.804374 4.705465 1.490795 0.000000 15 H 2.952679 5.029169 2.161297 1.109852 0.000000 16 C 4.617959 5.370065 2.459239 2.694774 3.406610 17 H 5.368238 5.897649 3.262271 3.543495 4.386394 18 H 5.286484 5.904051 3.183650 3.406611 3.849386 19 H 2.797286 4.933478 2.162527 1.109596 1.750109 16 17 18 19 16 C 0.000000 17 H 1.109596 0.000000 18 H 1.109852 1.750109 0.000000 19 H 3.543495 4.202637 4.386394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252306 0.6778978 0.6019971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705373958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000115 0.000000 -0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293066838 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000081362 -0.000000011 -0.000045642 2 8 -0.000410699 0.000000132 0.000272951 3 8 0.000487436 0.000000200 0.000217649 4 6 0.000001350 -0.000008553 0.000246776 5 6 -0.000019331 0.000019577 0.000040993 6 6 -0.000032532 -0.000011306 -0.000152120 7 6 -0.000019329 -0.000019526 0.000041022 8 6 0.000001348 0.000008890 0.000246779 9 1 0.000010639 0.000003300 0.000034429 10 1 -0.000001482 0.000001753 0.000003597 11 1 -0.000001482 -0.000001749 0.000003605 12 1 0.000010638 -0.000003250 0.000034440 13 6 -0.000032535 0.000011087 -0.000152144 14 6 -0.000024020 0.000017015 -0.000314000 15 1 -0.000007644 0.000004848 -0.000059885 16 6 -0.000024017 -0.000017453 -0.000313977 17 1 -0.000006031 0.000033737 -0.000022316 18 1 -0.000007645 -0.000004923 -0.000059879 19 1 -0.000006025 -0.000033771 -0.000022277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487436 RMS 0.000127361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035376226 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 19.54113 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.745800 0.000107 -0.160819 2 8 0 2.712671 0.000962 0.915264 3 8 0 2.221002 -0.000767 -1.526664 4 6 0 -3.152361 -0.698104 0.204524 5 6 0 -1.944062 -1.409304 0.169846 6 6 0 -0.740086 -0.709749 0.130197 7 6 0 -1.944413 1.409051 0.167921 8 6 0 -3.152534 0.697599 0.203570 9 1 0 -4.095492 -1.242802 0.230797 10 1 0 -1.949424 -2.497704 0.170275 11 1 0 -1.950045 2.497450 0.166863 12 1 0 -4.095800 1.242099 0.229100 13 6 0 -0.740262 0.709742 0.129227 14 6 0 0.605486 1.347881 0.065288 15 1 0 0.822855 1.934613 0.981992 16 6 0 0.605821 -1.347640 0.067130 17 1 0 0.667392 -2.094702 -0.751062 18 1 0 0.823336 -1.933064 0.984634 19 1 0 0.666871 2.093840 -0.753924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446649 0.000000 3 O 1.446150 2.490934 0.000000 4 C 4.961144 5.949155 5.688261 0.000000 5 C 3.963693 4.922364 4.712736 1.402495 0.000000 6 C 2.601579 3.611505 3.466393 2.413448 1.393022 7 C 3.963693 4.922364 4.712736 2.429111 2.818356 8 C 4.961144 5.949155 5.688261 1.395703 2.429111 9 H 5.984887 6.954605 6.673036 1.089441 2.158723 10 H 4.472512 5.341673 5.148470 2.164900 1.088414 11 H 4.472512 5.341673 5.148471 3.414461 3.906759 12 H 5.984887 6.954605 6.673036 2.157561 3.415175 13 C 2.601579 3.611505 3.466393 2.793908 2.437446 14 C 1.779869 2.641378 2.638760 4.280988 3.756754 15 H 2.429023 2.704600 3.463215 4.830942 4.415563 16 C 1.779869 2.641378 2.638760 3.816374 2.552697 17 H 2.428904 3.369216 2.720262 4.177815 2.852637 18 H 2.429023 2.704600 3.463215 4.235548 2.932013 19 H 2.428904 3.369216 2.720262 4.827018 4.465684 6 7 8 9 10 6 C 0.000000 7 C 2.437446 0.000000 8 C 2.793908 1.402495 0.000000 9 H 3.398973 3.415175 2.157561 0.000000 10 H 2.158909 3.906759 3.414461 2.486774 0.000000 11 H 3.428042 1.088414 2.164900 4.312368 4.995155 12 H 3.883338 2.158723 1.089441 2.484902 4.312368 13 C 1.419492 1.393022 2.413448 3.883338 3.428042 14 C 2.459394 2.552697 3.816374 5.370124 4.618129 15 H 3.187631 2.932013 4.235548 5.903423 5.290544 16 C 1.490754 3.756754 4.280988 4.705329 2.804027 17 H 2.162337 4.465685 4.827018 4.937088 2.803390 18 H 2.161215 4.415562 4.830941 5.023902 2.944520 19 H 3.259034 2.852637 4.177815 5.897707 5.364831 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 C 2.158909 3.398973 0.000000 14 C 2.804027 4.705329 1.490754 0.000000 15 H 2.944520 5.023902 2.161215 1.109887 0.000000 16 C 4.618129 5.370124 2.459394 2.695522 3.414273 17 H 5.364832 5.897708 3.259035 3.538593 4.388966 18 H 5.290543 5.903422 3.187631 3.414273 3.867678 19 H 2.803390 4.937088 2.162337 1.109653 1.750167 16 17 18 19 16 C 0.000000 17 H 1.109653 0.000000 18 H 1.109887 1.750167 0.000000 19 H 3.538593 4.188543 4.388966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256260 0.6775264 0.6016365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489756513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000109 0.000000 -0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356149466 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000073954 -0.000000030 -0.000041457 2 8 -0.000381012 0.000000117 0.000236504 3 8 0.000433806 0.000000207 0.000208914 4 6 0.000005699 -0.000008488 0.000222420 5 6 -0.000015787 0.000019334 0.000037084 6 6 -0.000029888 -0.000011503 -0.000137035 7 6 -0.000015779 -0.000019287 0.000037108 8 6 0.000005696 0.000008794 0.000222393 9 1 0.000011026 0.000003284 0.000030948 10 1 -0.000001203 0.000001734 0.000003257 11 1 -0.000001201 -0.000001730 0.000003254 12 1 0.000011028 -0.000003240 0.000030948 13 6 -0.000029891 0.000011310 -0.000137048 14 6 -0.000020465 0.000015278 -0.000284206 15 1 -0.000007307 0.000002507 -0.000056526 16 6 -0.000020460 -0.000015668 -0.000284184 17 1 -0.000005460 0.000032560 -0.000017951 18 1 -0.000007305 -0.000002595 -0.000056523 19 1 -0.000005451 -0.000032585 -0.000017899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433806 RMS 0.000115262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 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 17 Maximum DWI gradient std dev = 0.039264835 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 19.78546 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.746295 0.000107 -0.161366 2 8 0 2.701673 0.000967 0.924937 3 8 0 2.236045 -0.000762 -1.522110 4 6 0 -3.152658 -0.698106 0.214322 5 6 0 -1.944626 -1.409263 0.171484 6 6 0 -0.740870 -0.709724 0.124141 7 6 0 -1.944976 1.409012 0.169558 8 6 0 -3.152831 0.697614 0.213368 9 1 0 -4.095586 -1.242800 0.247131 10 1 0 -1.949957 -2.497666 0.171999 11 1 0 -1.950578 2.497414 0.168587 12 1 0 -4.095895 1.242118 0.245433 13 6 0 -0.741046 0.709708 0.123172 14 6 0 0.604167 1.348212 0.052790 15 1 0 0.821322 1.943682 0.963929 16 6 0 0.604502 -1.347988 0.054632 17 1 0 0.664887 -2.087537 -0.770517 18 1 0 0.821805 -1.942160 0.966583 19 1 0 0.664369 2.086647 -0.773368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446651 0.000000 3 O 1.446195 2.490953 0.000000 4 C 4.962699 5.938591 5.704350 0.000000 5 C 3.964847 4.913708 4.725478 1.402469 0.000000 6 C 2.602184 3.605198 3.474880 2.413502 1.393063 7 C 3.964847 4.913708 4.725478 2.429083 2.818275 8 C 4.962699 5.938591 5.704349 1.395720 2.429083 9 H 5.986590 6.943277 6.690472 1.089441 2.158718 10 H 4.473509 5.333642 5.160150 2.164878 1.088416 11 H 4.473509 5.333642 5.160150 3.414445 3.906682 12 H 5.986590 6.943278 6.690472 2.157576 3.415150 13 C 2.602184 3.605198 3.474880 2.793944 2.437412 14 C 1.779805 2.641067 2.638762 4.281033 3.756874 15 H 2.428857 2.703956 3.458712 4.830473 4.418221 16 C 1.779805 2.641067 2.638762 3.816294 2.552540 17 H 2.428737 3.374152 2.718098 4.180201 2.856043 18 H 2.428857 2.703956 3.458712 4.232012 2.927337 19 H 2.428737 3.374152 2.718098 4.827015 4.463293 6 7 8 9 10 6 C 0.000000 7 C 2.437412 0.000000 8 C 2.793944 1.402469 0.000000 9 H 3.399032 3.415150 2.157576 0.000000 10 H 2.158916 3.906682 3.414445 2.486776 0.000000 11 H 3.427988 1.088416 2.164878 4.312357 4.995080 12 H 3.883374 2.158718 1.089441 2.484919 4.312357 13 C 1.419432 1.393063 2.413502 3.883374 3.427988 14 C 2.459535 2.552540 3.816294 5.370176 4.618283 15 H 3.191590 2.927337 4.232012 5.902834 5.294593 16 C 1.490717 3.756874 4.281033 4.705204 2.803711 17 H 2.162160 4.463293 4.827015 4.940779 2.809618 18 H 2.161147 4.418221 4.830473 5.018710 2.936429 19 H 3.255750 2.856043 4.180201 5.897780 5.361375 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 C 2.158916 3.399032 0.000000 14 C 2.803711 4.705204 1.490717 0.000000 15 H 2.936429 5.018710 2.161147 1.109917 0.000000 16 C 4.618283 5.370176 2.459535 2.696201 3.421831 17 H 5.361375 5.897779 3.255750 3.533538 4.391298 18 H 5.294593 5.902835 3.191590 3.421831 3.885843 19 H 2.809618 4.940779 2.162160 1.109706 1.750221 16 17 18 19 16 C 0.000000 17 H 1.109706 0.000000 18 H 1.109917 1.750221 0.000000 19 H 3.533538 4.174185 4.391298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259805 0.6771913 0.6013111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295133457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000102 0.000000 -0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412847172 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000067316 -0.000000006 -0.000037340 2 8 -0.000350527 0.000000091 0.000201117 3 8 0.000381347 0.000000172 0.000199260 4 6 0.000009403 -0.000008430 0.000198382 5 6 -0.000012616 0.000019117 0.000033183 6 6 -0.000027379 -0.000011697 -0.000122181 7 6 -0.000012614 -0.000019075 0.000033210 8 6 0.000009401 0.000008702 0.000198386 9 1 0.000011346 0.000003272 0.000027511 10 1 -0.000000953 0.000001717 0.000002901 11 1 -0.000000954 -0.000001713 0.000002907 12 1 0.000011345 -0.000003231 0.000027519 13 6 -0.000027382 0.000011521 -0.000122196 14 6 -0.000016999 0.000013691 -0.000254599 15 1 -0.000006980 0.000000228 -0.000053131 16 6 -0.000016996 -0.000014045 -0.000254582 17 1 -0.000004892 0.000031324 -0.000013627 18 1 -0.000006982 -0.000000295 -0.000053130 19 1 -0.000004886 -0.000031344 -0.000013591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381347 RMS 0.000103350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 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 21 Maximum DWI gradient std dev = 0.043973362 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 20.02979 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.746732 0.000106 -0.161909 2 8 0 2.690499 0.000973 0.934493 3 8 0 2.250978 -0.000757 -1.517395 4 6 0 -3.152824 -0.698107 0.224106 5 6 0 -1.945112 -1.409226 0.173121 6 6 0 -0.741631 -0.709701 0.118094 7 6 0 -1.945463 1.408977 0.171196 8 6 0 -3.152997 0.697629 0.223153 9 1 0 -4.095504 -1.242796 0.263436 10 1 0 -1.950415 -2.497631 0.173722 11 1 0 -1.951036 2.497381 0.170311 12 1 0 -4.095813 1.242137 0.261740 13 6 0 -0.741807 0.709677 0.117125 14 6 0 0.602860 1.348508 0.040270 15 1 0 0.819813 1.952684 0.945738 16 6 0 0.603195 -1.348301 0.042112 17 1 0 0.662402 -2.080242 -0.789942 18 1 0 0.820298 -1.951185 0.948406 19 1 0 0.661885 2.079325 -0.792784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446649 0.000000 3 O 1.446239 2.490971 0.000000 4 C 4.964086 5.927713 5.720157 0.000000 5 C 3.965876 4.904818 4.738017 1.402446 0.000000 6 C 2.602725 3.598761 3.483265 2.413550 1.393101 7 C 3.965876 4.904818 4.738017 2.429058 2.818204 8 C 4.964086 5.927713 5.720157 1.395736 2.429058 9 H 5.988109 6.931603 6.707597 1.089440 2.158713 10 H 4.474398 5.325399 5.171650 2.164858 1.088419 11 H 4.474398 5.325399 5.171651 3.414430 3.906612 12 H 5.988109 6.931603 6.707598 2.157589 3.415127 13 C 2.602725 3.598761 3.483265 2.793976 2.437382 14 C 1.779748 2.640781 2.638774 4.281073 3.756981 15 H 2.428707 2.703473 3.454155 4.830040 4.420881 16 C 1.779748 2.640781 2.638774 3.816222 2.552400 17 H 2.428589 3.379099 2.716067 4.182647 2.859525 18 H 2.428707 2.703473 3.454155 4.228536 2.922719 19 H 2.428589 3.379099 2.716067 4.827027 4.460873 6 7 8 9 10 6 C 0.000000 7 C 2.437382 0.000000 8 C 2.793976 1.402446 0.000000 9 H 3.399085 3.415127 2.157589 0.000000 10 H 2.158923 3.906612 3.414430 2.486778 0.000000 11 H 3.427939 1.088419 2.164858 4.312348 4.995014 12 H 3.883406 2.158713 1.089440 2.484934 4.312348 13 C 1.419379 1.393101 2.413550 3.883406 3.427939 14 C 2.459662 2.552400 3.816222 5.370222 4.618420 15 H 3.195527 2.922719 4.228536 5.902286 5.298630 16 C 1.490685 3.756981 4.281073 4.705092 2.803427 17 H 2.161994 4.460873 4.827027 4.944551 2.815968 18 H 2.161093 4.420880 4.830040 5.013593 2.928411 19 H 3.252417 2.859525 4.182647 5.897867 5.357870 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 C 2.158923 3.399085 0.000000 14 C 2.803427 4.705092 1.490685 0.000000 15 H 2.928411 5.013593 2.161093 1.109942 0.000000 16 C 4.618420 5.370222 2.459662 2.696810 3.429281 17 H 5.357870 5.897867 3.252418 3.528331 4.393387 18 H 5.298629 5.902285 3.195527 3.429281 3.903870 19 H 2.815968 4.944552 2.161994 1.109755 1.750268 16 17 18 19 16 C 0.000000 17 H 1.109755 0.000000 18 H 1.109942 1.750269 0.000000 19 H 3.528330 4.159567 4.393387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262948 0.6768925 0.6010210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121499635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000096 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463230634 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000061429 -0.000000023 -0.000033262 2 8 -0.000319238 0.000000076 0.000166766 3 8 0.000330028 0.000000181 0.000188653 4 6 0.000012479 -0.000008358 0.000174685 5 6 -0.000009818 0.000018915 0.000029301 6 6 -0.000025014 -0.000011874 -0.000107556 7 6 -0.000009813 -0.000018885 0.000029328 8 6 0.000012466 0.000008605 0.000174668 9 1 0.000011596 0.000003258 0.000024134 10 1 -0.000000736 0.000001702 0.000002561 11 1 -0.000000733 -0.000001696 0.000002563 12 1 0.000011602 -0.000003225 0.000024121 13 6 -0.000025006 0.000011720 -0.000107571 14 6 -0.000013622 0.000012271 -0.000225162 15 1 -0.000006667 -0.000002021 -0.000049697 16 6 -0.000013621 -0.000012574 -0.000225141 17 1 -0.000004339 0.000030026 -0.000009371 18 1 -0.000006665 0.000001941 -0.000049700 19 1 -0.000004329 -0.000030041 -0.000009324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330028 RMS 0.000091621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 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 23 Maximum DWI gradient std dev = 0.049793301 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 20.27412 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.747110 0.000106 -0.162447 2 8 0 2.679152 0.000978 0.943932 3 8 0 2.265800 -0.000752 -1.512518 4 6 0 -3.152858 -0.698107 0.233877 5 6 0 -1.945522 -1.409193 0.174759 6 6 0 -0.742370 -0.709682 0.112055 7 6 0 -1.945872 1.408947 0.172834 8 6 0 -3.153031 0.697642 0.232924 9 1 0 -4.095247 -1.242792 0.279718 10 1 0 -1.950799 -2.497600 0.175445 11 1 0 -1.951419 2.497353 0.172033 12 1 0 -4.095555 1.242155 0.278020 13 6 0 -0.742546 0.709650 0.111085 14 6 0 0.601565 1.348767 0.027731 15 1 0 0.818328 1.961611 0.927428 16 6 0 0.601900 -1.348579 0.029573 17 1 0 0.659935 -2.072818 -0.809333 18 1 0 0.818815 -1.960139 0.930106 19 1 0 0.659420 2.071875 -0.812164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446644 0.000000 3 O 1.446282 2.490986 0.000000 4 C 4.965306 5.916522 5.735682 0.000000 5 C 3.966782 4.895693 4.750351 1.402426 0.000000 6 C 2.603202 3.592195 3.491547 2.413592 1.393134 7 C 3.966782 4.895693 4.750351 2.429036 2.818140 8 C 4.965305 5.916522 5.735682 1.395750 2.429036 9 H 5.989444 6.919582 6.724409 1.089440 2.158709 10 H 4.475180 5.316945 5.182970 2.164841 1.088421 11 H 4.475180 5.316945 5.182969 3.414417 3.906551 12 H 5.989444 6.919582 6.724409 2.157601 3.415106 13 C 2.603202 3.592195 3.491547 2.794004 2.437355 14 C 1.779699 2.640517 2.638796 4.281108 3.757075 15 H 2.428572 2.703150 3.449547 4.829641 4.423538 16 C 1.779699 2.640517 2.638796 3.816158 2.552276 17 H 2.428462 3.384051 2.714172 4.185153 2.863083 18 H 2.428572 2.703150 3.449547 4.225121 2.918159 19 H 2.428462 3.384051 2.714172 4.827056 4.458427 6 7 8 9 10 6 C 0.000000 7 C 2.437355 0.000000 8 C 2.794004 1.402426 0.000000 9 H 3.399132 3.415106 2.157601 0.000000 10 H 2.158929 3.906551 3.414417 2.486780 0.000000 11 H 3.427896 1.088421 2.164841 4.312340 4.994955 12 H 3.883435 2.158709 1.089440 2.484947 4.312340 13 C 1.419332 1.393134 2.413592 3.883435 3.427896 14 C 2.459773 2.552276 3.816158 5.370262 4.618541 15 H 3.199440 2.918159 4.225121 5.901774 5.302651 16 C 1.490656 3.757075 4.281108 4.704992 2.803177 17 H 2.161841 4.458427 4.827056 4.948407 2.822439 18 H 2.161053 4.423539 4.829641 5.008553 2.920469 19 H 3.249039 2.863083 4.185153 5.897972 5.354318 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 C 2.158929 3.399132 0.000000 14 C 2.803177 4.704992 1.490656 0.000000 15 H 2.920470 5.008553 2.161053 1.109963 0.000000 16 C 4.618541 5.370262 2.459773 2.697347 3.436617 17 H 5.354317 5.897972 3.249038 3.522972 4.395230 18 H 5.302651 5.901775 3.199440 3.436617 3.921750 19 H 2.822438 4.948407 2.161841 1.109799 1.750311 16 17 18 19 16 C 0.000000 17 H 1.109799 0.000000 18 H 1.109963 1.750311 0.000000 19 H 3.522972 4.144694 4.395230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265696 0.6766299 0.6007660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968839843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000090 0.000000 -0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507363144 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000056274 -0.000000002 -0.000029261 2 8 -0.000287128 0.000000051 0.000133432 3 8 0.000279798 0.000000146 0.000177122 4 6 0.000014929 -0.000008313 0.000151253 5 6 -0.000007398 0.000018745 0.000025438 6 6 -0.000022765 -0.000012030 -0.000093125 7 6 -0.000007396 -0.000018711 0.000025472 8 6 0.000014929 0.000008521 0.000151255 9 1 0.000011787 0.000003249 0.000020777 10 1 -0.000000544 0.000001688 0.000002224 11 1 -0.000000546 -0.000001685 0.000002226 12 1 0.000011786 -0.000003217 0.000020787 13 6 -0.000022769 0.000011895 -0.000093148 14 6 -0.000010333 0.000011012 -0.000195864 15 1 -0.000006358 -0.000004205 -0.000046224 16 6 -0.000010332 -0.000011284 -0.000195853 17 1 -0.000003790 0.000028672 -0.000005156 18 1 -0.000006360 0.000004149 -0.000046229 19 1 -0.000003784 -0.000028682 -0.000005125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287128 RMS 0.000080080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057195567 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 20.51845 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.747430 0.000106 -0.162981 2 8 0 2.667633 0.000983 0.953252 3 8 0 2.280506 -0.000747 -1.507480 4 6 0 -3.152761 -0.698106 0.243634 5 6 0 -1.945854 -1.409164 0.176396 6 6 0 -0.743086 -0.709666 0.106021 7 6 0 -1.946204 1.408920 0.174471 8 6 0 -3.152934 0.697655 0.242681 9 1 0 -4.094813 -1.242786 0.295973 10 1 0 -1.951107 -2.497574 0.177166 11 1 0 -1.951728 2.497329 0.173754 12 1 0 -4.095122 1.242172 0.294276 13 6 0 -0.743262 0.709625 0.105052 14 6 0 0.600283 1.348991 0.015175 15 1 0 0.816866 1.970461 0.908999 16 6 0 0.600618 -1.348820 0.017018 17 1 0 0.657491 -2.065270 -0.828682 18 1 0 0.817355 -1.969014 0.911690 19 1 0 0.656977 2.064299 -0.831504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446635 0.000000 3 O 1.446323 2.490999 0.000000 4 C 4.966357 5.905021 5.750922 0.000000 5 C 3.967564 4.886337 4.762478 1.402408 0.000000 6 C 2.603613 3.585502 3.499723 2.413629 1.393163 7 C 3.967564 4.886337 4.762478 2.429017 2.818085 8 C 4.966357 5.905021 5.750922 1.395762 2.429017 9 H 5.990594 6.907218 6.740905 1.089439 2.158705 10 H 4.475855 5.308282 5.194105 2.164826 1.088422 11 H 4.475855 5.308282 5.194106 3.414406 3.906498 12 H 5.990594 6.907218 6.740905 2.157612 3.415089 13 C 2.603613 3.585502 3.499723 2.794029 2.437332 14 C 1.779656 2.640275 2.638829 4.281138 3.757157 15 H 2.428454 2.702988 3.444891 4.829275 4.426194 16 C 1.779656 2.640275 2.638829 3.816103 2.552169 17 H 2.428354 3.389006 2.712417 4.187722 2.866716 18 H 2.428454 2.702988 3.444891 4.221768 2.913660 19 H 2.428354 3.389006 2.712416 4.827102 4.455955 6 7 8 9 10 6 C 0.000000 7 C 2.437332 0.000000 8 C 2.794029 1.402408 0.000000 9 H 3.399173 3.415089 2.157612 0.000000 10 H 2.158933 3.906498 3.414406 2.486782 0.000000 11 H 3.427859 1.088422 2.164826 4.312332 4.994904 12 H 3.883459 2.158705 1.089439 2.484959 4.312332 13 C 1.419291 1.393163 2.413629 3.883459 3.427859 14 C 2.459870 2.552169 3.816103 5.370297 4.618646 15 H 3.203326 2.913660 4.221768 5.901300 5.306655 16 C 1.490631 3.757157 4.281138 4.704906 2.802960 17 H 2.161700 4.455956 4.827102 4.952345 2.829028 18 H 2.161026 4.426194 4.829275 5.003590 2.912608 19 H 3.245614 2.866716 4.187722 5.898095 5.350720 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 C 2.158933 3.399173 0.000000 14 C 2.802960 4.704906 1.490631 0.000000 15 H 2.912608 5.003590 2.161026 1.109980 0.000000 16 C 4.618646 5.370297 2.459870 2.697811 3.443837 17 H 5.350720 5.898096 3.245614 3.517463 4.396824 18 H 5.306654 5.901300 3.203326 3.443837 3.939475 19 H 2.829028 4.952345 2.161700 1.109839 1.750348 16 17 18 19 16 C 0.000000 17 H 1.109839 0.000000 18 H 1.109980 1.750348 0.000000 19 H 3.517462 4.129570 4.396823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268055 0.6764035 0.6005462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837124078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Third Year TS\Exercise 3\Cheletropic IRC take 2.chk" B after Tr= -0.000083 0.000000 -0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545300516 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000051875 -0.000000022 -0.000025375 2 8 -0.000254211 0.000000042 0.000101053 3 8 0.000230583 0.000000151 0.000164737 4 6 0.000016789 -0.000008280 0.000128101 5 6 -0.000005363 0.000018593 0.000021605 6 6 -0.000020644 -0.000012149 -0.000078864 7 6 -0.000005356 -0.000018566 0.000021619 8 6 0.000016786 0.000008460 0.000128077 9 1 0.000011907 0.000003239 0.000017476 10 1 -0.000000387 0.000001676 0.000001886 11 1 -0.000000384 -0.000001673 0.000001888 12 1 0.000011910 -0.000003212 0.000017476 13 6 -0.000020646 0.000012039 -0.000078877 14 6 -0.000007118 0.000009911 -0.000166710 15 1 -0.000006064 -0.000006358 -0.000042708 16 6 -0.000007114 -0.000010139 -0.000166694 17 1 -0.000003254 0.000027263 -0.000001009 18 1 -0.000006064 0.000006289 -0.000042717 19 1 -0.000003245 -0.000027264 -0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254211 RMS 0.000068746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066944429 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 20.76278 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001427 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10555 -20.76278 2 -0.10551 -20.51845 3 -0.10547 -20.27412 4 -0.10541 -20.02979 5 -0.10536 -19.78546 6 -0.10529 -19.54113 7 -0.10523 -19.29680 8 -0.10515 -19.05247 9 -0.10507 -18.80815 10 -0.10498 -18.56382 11 -0.10488 -18.31949 12 -0.10478 -18.07516 13 -0.10467 -17.83083 14 -0.10455 -17.58651 15 -0.10442 -17.34218 16 -0.10429 -17.09785 17 -0.10415 -16.85353 18 -0.10400 -16.60920 19 -0.10385 -16.36487 20 -0.10369 -16.12054 21 -0.10351 -15.87622 22 -0.10333 -15.63189 23 -0.10314 -15.38756 24 -0.10295 -15.14324 25 -0.10274 -14.89891 26 -0.10252 -14.65458 27 -0.10230 -14.41025 28 -0.10206 -14.16593 29 -0.10182 -13.92160 30 -0.10157 -13.67727 31 -0.10130 -13.43294 32 -0.10103 -13.18862 33 -0.10074 -12.94429 34 -0.10045 -12.69996 35 -0.10014 -12.45563 36 -0.09983 -12.21131 37 -0.09950 -11.96698 38 -0.09916 -11.72265 39 -0.09881 -11.47832 40 -0.09844 -11.23400 41 -0.09807 -10.98967 42 -0.09768 -10.74534 43 -0.09728 -10.50101 44 -0.09687 -10.25669 45 -0.09645 -10.01236 46 -0.09601 -9.76803 47 -0.09556 -9.52371 48 -0.09509 -9.27938 49 -0.09462 -9.03505 50 -0.09412 -8.79073 51 -0.09362 -8.54640 52 -0.09310 -8.30208 53 -0.09256 -8.05776 54 -0.09201 -7.81345 55 -0.09145 -7.56915 56 -0.09086 -7.32487 57 -0.09026 -7.08064 58 -0.08962 -6.83648 59 -0.08895 -6.59241 60 -0.08822 -6.34841 61 -0.08740 -6.10444 62 -0.08647 -5.86044 63 -0.08540 -5.61637 64 -0.08414 -5.37230 65 -0.08267 -5.12830 66 -0.08093 -4.88444 67 -0.07883 -4.64065 68 -0.07630 -4.39675 69 -0.07324 -4.15271 70 -0.06964 -3.90855 71 -0.06548 -3.66432 72 -0.06082 -3.42006 73 -0.05571 -3.17578 74 -0.05023 -2.93149 75 -0.04447 -2.68719 76 -0.03852 -2.44289 77 -0.03251 -2.19860 78 -0.02653 -1.95430 79 -0.02076 -1.71001 80 -0.01535 -1.46571 81 -0.01051 -1.22141 82 -0.00646 -0.97711 83 -0.00339 -0.73281 84 -0.00137 -0.48853 85 -0.00030 -0.24429 86 0.00000 0.00000 87 -0.00024 0.24427 88 -0.00082 0.48852 89 -0.00162 0.73279 90 -0.00254 0.97709 91 -0.00351 1.22138 92 -0.00448 1.46568 93 -0.00543 1.70997 94 -0.00634 1.95426 95 -0.00719 2.19854 96 -0.00797 2.44281 97 -0.00869 2.68708 98 -0.00935 2.93135 99 -0.00995 3.17561 100 -0.01049 3.41987 101 -0.01098 3.66414 102 -0.01143 3.90841 103 -0.01184 4.15269 104 -0.01221 4.39698 105 -0.01255 4.64128 106 -0.01286 4.88559 107 -0.01315 5.12990 108 -0.01341 5.37422 109 -0.01366 5.61855 110 -0.01388 5.86287 111 -0.01409 6.10720 112 -0.01429 6.35153 113 -0.01447 6.59585 114 -0.01464 6.84018 115 -0.01480 7.08450 116 -0.01495 7.32883 117 -0.01510 7.57315 118 -0.01523 7.81748 119 -0.01536 8.06181 120 -0.01549 8.30613 121 -0.01560 8.55046 122 -0.01572 8.79479 123 -0.01583 9.03912 124 -0.01593 9.28345 125 -0.01604 9.52777 126 -0.01614 9.77210 127 -0.01623 10.01643 128 -0.01632 10.26076 129 -0.01641 10.50509 130 -0.01650 10.74942 131 -0.01658 10.99374 132 -0.01666 11.23807 133 -0.01673 11.48240 134 -0.01681 11.72673 135 -0.01688 11.97105 136 -0.01694 12.21538 137 -0.01700 12.45970 138 -0.01706 12.70403 139 -0.01712 12.94835 140 -0.01717 13.19267 141 -0.01722 13.43699 142 -0.01727 13.68131 143 -0.01731 13.92563 144 -0.01735 14.16995 145 -0.01739 14.41426 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.747430 0.000106 -0.162981 2 8 0 2.667633 0.000983 0.953252 3 8 0 2.280506 -0.000747 -1.507480 4 6 0 -3.152761 -0.698106 0.243634 5 6 0 -1.945854 -1.409164 0.176396 6 6 0 -0.743086 -0.709666 0.106021 7 6 0 -1.946204 1.408920 0.174471 8 6 0 -3.152934 0.697655 0.242681 9 1 0 -4.094813 -1.242786 0.295973 10 1 0 -1.951107 -2.497574 0.177166 11 1 0 -1.951728 2.497329 0.173754 12 1 0 -4.095122 1.242172 0.294276 13 6 0 -0.743262 0.709625 0.105052 14 6 0 0.600283 1.348991 0.015175 15 1 0 0.816866 1.970461 0.908999 16 6 0 0.600618 -1.348820 0.017018 17 1 0 0.657491 -2.065270 -0.828682 18 1 0 0.817355 -1.969014 0.911690 19 1 0 0.656977 2.064299 -0.831504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446635 0.000000 3 O 1.446323 2.490999 0.000000 4 C 4.966357 5.905021 5.750922 0.000000 5 C 3.967564 4.886337 4.762478 1.402408 0.000000 6 C 2.603613 3.585502 3.499723 2.413629 1.393163 7 C 3.967564 4.886337 4.762478 2.429017 2.818085 8 C 4.966357 5.905021 5.750922 1.395762 2.429017 9 H 5.990594 6.907218 6.740905 1.089439 2.158705 10 H 4.475855 5.308282 5.194105 2.164826 1.088422 11 H 4.475855 5.308282 5.194106 3.414406 3.906498 12 H 5.990594 6.907218 6.740905 2.157612 3.415089 13 C 2.603613 3.585502 3.499723 2.794029 2.437332 14 C 1.779656 2.640275 2.638829 4.281138 3.757157 15 H 2.428454 2.702988 3.444891 4.829275 4.426194 16 C 1.779656 2.640275 2.638829 3.816103 2.552169 17 H 2.428354 3.389006 2.712417 4.187722 2.866716 18 H 2.428454 2.702988 3.444891 4.221768 2.913660 19 H 2.428354 3.389006 2.712416 4.827102 4.455955 6 7 8 9 10 6 C 0.000000 7 C 2.437332 0.000000 8 C 2.794029 1.402408 0.000000 9 H 3.399173 3.415089 2.157612 0.000000 10 H 2.158933 3.906498 3.414406 2.486782 0.000000 11 H 3.427859 1.088422 2.164826 4.312332 4.994904 12 H 3.883459 2.158705 1.089439 2.484959 4.312332 13 C 1.419291 1.393163 2.413629 3.883459 3.427859 14 C 2.459870 2.552169 3.816103 5.370297 4.618646 15 H 3.203326 2.913660 4.221768 5.901300 5.306655 16 C 1.490631 3.757157 4.281138 4.704906 2.802960 17 H 2.161700 4.455956 4.827102 4.952345 2.829028 18 H 2.161026 4.426194 4.829275 5.003590 2.912608 19 H 3.245614 2.866716 4.187722 5.898095 5.350720 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 C 2.158933 3.399173 0.000000 14 C 2.802960 4.704906 1.490631 0.000000 15 H 2.912608 5.003590 2.161026 1.109980 0.000000 16 C 4.618646 5.370297 2.459870 2.697811 3.443837 17 H 5.350720 5.898096 3.245614 3.517463 4.396824 18 H 5.306654 5.901300 3.203326 3.443837 3.939475 19 H 2.829028 4.952345 2.161700 1.109839 1.750348 16 17 18 19 16 C 0.000000 17 H 1.109839 0.000000 18 H 1.109980 1.750348 0.000000 19 H 3.517462 4.129570 4.396823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268055 0.6764035 0.6005462 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59741 -0.59364 -0.55613 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.555892 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.925009 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.922955 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169532 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.957101 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169532 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.137210 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848856 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842482 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.842482 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848856 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.957101 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.796858 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772910 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.796858 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.773122 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772910 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.773122 Mulliken charges: 1 1 S 2.444108 2 O -0.925009 3 O -0.922955 4 C -0.137210 5 C -0.169532 6 C 0.042899 7 C -0.169532 8 C -0.137210 9 H 0.151144 10 H 0.157518 11 H 0.157518 12 H 0.151144 13 C 0.042899 14 C -0.796858 15 H 0.227090 16 C -0.796858 17 H 0.226878 18 H 0.227090 19 H 0.226878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.444108 2 O -0.925009 3 O -0.922955 4 C 0.013934 5 C -0.012014 6 C 0.042899 7 C -0.012014 8 C 0.013934 13 C 0.042899 14 C -0.342891 16 C -0.342891 APT charges: 1 1 S 2.444108 2 O -0.925009 3 O -0.922955 4 C -0.137210 5 C -0.169532 6 C 0.042899 7 C -0.169532 8 C -0.137210 9 H 0.151144 10 H 0.157518 11 H 0.157518 12 H 0.151144 13 C 0.042899 14 C -0.796858 15 H 0.227090 16 C -0.796858 17 H 0.226878 18 H 0.227090 19 H 0.226878 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.444108 2 O -0.925009 3 O -0.922955 4 C 0.013934 5 C -0.012014 6 C 0.042899 7 C -0.012014 8 C 0.013934 13 C 0.042899 14 C -0.342891 16 C -0.342891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4850 Y= -0.0001 Z= 0.8024 Tot= 5.5434 N-N= 3.409837124078D+02 E-N=-6.098102309632D+02 KE=-3.445683789082D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.479 -0.001 79.018 -2.128 -0.030 32.988 This type of calculation cannot be archived. IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 11 minutes 54.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 12:36:04 2016.