Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14384. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=1000,calcall) pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=1000,44=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=1000,44=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=1000,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.54323 -0.29143 -0.00699 C -4.48959 1.08877 -0.13581 C -5.53523 1.79246 -0.91046 C -6.1799 0.98819 -1.98222 C -5.66444 -0.39965 -2.12852 C -5.15518 -1.0641 -1.01527 H -4.0132 -0.79264 0.80349 H -3.9386 1.6902 0.58791 H -5.95695 -0.94902 -3.02546 H -5.09167 -2.14643 -0.99223 O -3.98163 0.17067 -2.80147 S -3.15573 1.10808 -2.024 O -2.89099 2.49604 -2.21863 C -7.16606 1.43851 -2.76977 H -7.62263 0.84765 -3.5509 H -7.58555 2.43219 -2.68975 C -5.87441 3.06074 -0.63528 H -6.63685 3.60638 -1.17054 H -5.40389 3.64509 0.14165 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 =1000 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.543226 -0.291429 -0.006992 2 6 0 -4.489586 1.088768 -0.135813 3 6 0 -5.535231 1.792463 -0.910463 4 6 0 -6.179904 0.988189 -1.982218 5 6 0 -5.664442 -0.399652 -2.128516 6 6 0 -5.155180 -1.064099 -1.015270 7 1 0 -4.013203 -0.792640 0.803492 8 1 0 -3.938604 1.690197 0.587911 9 1 0 -5.956950 -0.949018 -3.025455 10 1 0 -5.091674 -2.146432 -0.992228 11 8 0 -3.981625 0.170667 -2.801469 12 16 0 -3.155726 1.108075 -2.024003 13 8 0 -2.890986 2.496035 -2.218627 14 6 0 -7.166060 1.438514 -2.769773 15 1 0 -7.622635 0.847651 -3.550904 16 1 0 -7.585547 2.432191 -2.689746 17 6 0 -5.874415 3.060741 -0.635277 18 1 0 -6.636850 3.606384 -1.170541 19 1 0 -5.403891 3.645091 0.141655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387233 0.000000 3 C 2.478495 1.479406 0.000000 4 C 2.866645 2.505295 1.486983 0.000000 5 C 2.402020 2.750736 2.511119 1.487685 0.000000 6 C 1.410011 2.418945 2.883638 2.489364 1.392894 7 H 1.090422 2.156138 3.454992 3.952989 3.387876 8 H 2.155532 1.090447 2.191986 3.481638 3.837312 9 H 3.397375 3.828284 3.488088 2.211520 1.091725 10 H 2.170834 3.400364 3.964634 3.462683 2.161123 11 O 2.887564 2.864725 2.935951 2.484339 1.900000 12 S 2.819947 2.311885 2.714847 3.026841 2.928791 13 O 3.923160 2.978932 3.032875 3.625806 4.010634 14 C 4.183888 3.771416 2.498383 1.339977 2.458642 15 H 4.831105 4.640795 3.495977 2.135884 2.722769 16 H 4.885795 4.232296 2.789067 2.135783 3.467702 17 C 3.661127 2.460872 1.341381 2.490591 3.774675 18 H 4.574938 3.466958 2.138110 2.778950 4.232212 19 H 4.032249 2.729053 2.134580 3.488862 4.645590 6 7 8 9 10 6 C 0.000000 7 H 2.164647 0.000000 8 H 3.411216 2.493295 0.000000 9 H 2.167238 4.296911 4.908726 0.000000 10 H 1.084439 2.494086 4.306522 2.513268 0.000000 11 O 2.468275 3.731581 3.714662 2.281616 3.142373 12 S 3.119887 3.513219 2.788163 3.616821 3.924828 13 O 4.387391 4.605210 3.102181 4.681826 5.282006 14 C 3.658550 5.261823 4.664103 2.688425 4.507170 15 H 4.021512 5.888915 5.604619 2.505718 4.681572 16 H 4.575434 5.946754 4.959212 3.767971 5.483134 17 C 4.204283 4.514722 2.668697 4.668825 5.277760 18 H 4.902333 5.489239 3.747594 4.965346 5.959384 19 H 4.855595 4.697393 2.483510 5.607343 5.909730 11 12 13 14 15 11 O 0.000000 12 S 1.471495 0.000000 13 O 2.633730 1.426324 0.000000 14 C 3.427690 4.092449 4.438284 0.000000 15 H 3.778480 4.727845 5.184653 1.080623 0.000000 16 H 4.256198 4.671167 4.718572 1.081558 1.803811 17 C 4.077690 3.623910 3.424431 2.975910 4.056467 18 H 4.638349 4.369000 4.045102 2.745408 3.774720 19 H 4.770370 4.022532 3.633998 4.055938 5.136486 16 17 18 19 16 H 0.000000 17 C 2.746614 0.000000 18 H 2.141667 1.079602 0.000000 19 H 3.774597 1.080038 1.800984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2969364 1.1101569 0.9419611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.9739429154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.954390341553E-02 A.U. after 22 cycles NFock= 21 Conv=0.29D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.49D-04 Max=4.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.16D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.32D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.38D-06 Max=9.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.85D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.75D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.91D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16917 -1.10806 -1.07128 -1.01452 -0.99052 Alpha occ. eigenvalues -- -0.89953 -0.84852 -0.77278 -0.74928 -0.71666 Alpha occ. eigenvalues -- -0.63394 -0.60781 -0.60170 -0.58808 -0.54678 Alpha occ. eigenvalues -- -0.53998 -0.52534 -0.51856 -0.51044 -0.49104 Alpha occ. eigenvalues -- -0.47174 -0.45438 -0.44423 -0.43347 -0.42622 Alpha occ. eigenvalues -- -0.40295 -0.36860 -0.35007 -0.30748 Alpha virt. eigenvalues -- -0.03037 -0.01483 0.02233 0.02843 0.04491 Alpha virt. eigenvalues -- 0.08400 0.10184 0.13351 0.13849 0.15172 Alpha virt. eigenvalues -- 0.16619 0.17272 0.18819 0.19577 0.20790 Alpha virt. eigenvalues -- 0.20958 0.21153 0.21452 0.21961 0.22260 Alpha virt. eigenvalues -- 0.22699 0.22840 0.23889 0.27500 0.28485 Alpha virt. eigenvalues -- 0.29033 0.29776 0.32646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005546 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.347515 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.931013 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.023582 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.872489 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.343031 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863306 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831697 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856806 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.832952 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.608879 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830499 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.613827 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319285 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843445 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838809 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.357272 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841121 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838925 Mulliken charges: 1 1 C -0.005546 2 C -0.347515 3 C 0.068987 4 C -0.023582 5 C 0.127511 6 C -0.343031 7 H 0.136694 8 H 0.168303 9 H 0.143194 10 H 0.167048 11 O -0.608879 12 S 1.169501 13 O -0.613827 14 C -0.319285 15 H 0.156555 16 H 0.161191 17 C -0.357272 18 H 0.158879 19 H 0.161075 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.131148 2 C -0.179212 3 C 0.068987 4 C -0.023582 5 C 0.270705 6 C -0.175984 11 O -0.608879 12 S 1.169501 13 O -0.613827 14 C -0.001539 17 C -0.037319 APT charges: 1 1 C -0.005546 2 C -0.347515 3 C 0.068987 4 C -0.023582 5 C 0.127511 6 C -0.343031 7 H 0.136694 8 H 0.168303 9 H 0.143194 10 H 0.167048 11 O -0.608879 12 S 1.169501 13 O -0.613827 14 C -0.319285 15 H 0.156555 16 H 0.161191 17 C -0.357272 18 H 0.158879 19 H 0.161075 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.131148 2 C -0.179212 3 C 0.068987 4 C -0.023582 5 C 0.270705 6 C -0.175984 11 O -0.608879 12 S 1.169501 13 O -0.613827 14 C -0.001539 17 C -0.037319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6387 Y= -1.0870 Z= 1.4645 Tot= 1.9324 N-N= 3.499739429154D+02 E-N=-6.282500426109D+02 KE=-3.455243726633D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.214 18.228 122.833 17.260 5.542 75.437 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001124742 -0.002893082 -0.000643635 2 6 0.000949838 0.001334817 -0.001226934 3 6 -0.000800617 0.000293374 0.000414968 4 6 -0.001150445 0.000429393 0.000282686 5 6 0.001257141 0.001366536 -0.002497729 6 6 0.001109577 -0.000521316 0.003487708 7 1 -0.000091607 -0.000003858 0.000065514 8 1 -0.000087540 0.000050433 0.000190327 9 1 -0.000412287 -0.000217551 -0.000014573 10 1 -0.000128884 0.000011784 0.000069565 11 8 -0.001818438 -0.001907688 -0.001253124 12 16 0.002161741 0.001454845 0.001257490 13 8 0.000128010 0.000605672 -0.000135273 14 6 0.000038078 -0.000015936 0.000052140 15 1 -0.000020458 -0.000007218 0.000010869 16 1 0.000030164 0.000031204 -0.000031592 17 6 -0.000069399 -0.000022626 -0.000010536 18 1 0.000029492 0.000017507 -0.000028805 19 1 0.000000376 -0.000006290 0.000010934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003487708 RMS 0.001005962 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 0.3067 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175941 -1.274544 1.602400 2 6 0 0.215543 0.099045 1.486462 3 6 0 -0.817592 0.804556 0.696488 4 6 0 -1.462783 -0.000730 -0.374331 5 6 0 -0.970608 -1.396705 -0.508517 6 6 0 -0.440988 -2.052085 0.587787 7 1 0 0.716540 -1.782912 2.401577 8 1 0 0.774007 0.704178 2.201524 9 1 0 -1.254211 -1.939885 -1.411408 10 1 0 -0.358446 -3.133751 0.610551 11 8 0 0.755639 -0.809202 -1.201702 12 16 0 1.565628 0.121901 -0.423802 13 8 0 1.829230 1.509309 -0.611362 14 6 0 -2.447140 0.452493 -1.163303 15 1 0 -2.906337 -0.139161 -1.942288 16 1 0 -2.861775 1.448251 -1.087426 17 6 0 -1.155823 2.073527 0.970691 18 1 0 -1.916357 2.619909 0.433128 19 1 0 -0.686706 2.657686 1.748720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379042 0.000000 3 C 2.475973 1.479585 0.000000 4 C 2.866267 2.507845 1.487082 0.000000 5 C 2.405300 2.761189 2.514161 1.486267 0.000000 6 C 1.419370 2.421985 2.883409 2.485517 1.382716 7 H 1.090582 2.151789 3.457727 3.953642 3.385893 8 H 2.152201 1.090587 2.192805 3.483555 3.847299 9 H 3.401625 3.836023 3.487954 2.208926 1.091186 10 H 2.173933 3.398184 3.965913 3.464877 2.155084 11 O 2.900961 2.888398 2.946591 2.501913 1.950792 12 S 2.826089 2.339308 2.720442 3.031296 2.957335 13 O 3.922237 2.998949 3.035262 3.629567 4.036656 14 C 4.184772 3.773070 2.497638 1.340464 2.455285 15 H 4.832633 4.643189 3.495226 2.135767 2.717382 16 H 4.886358 4.232629 2.788437 2.136639 3.464884 17 C 3.658173 2.458707 1.341594 2.491154 3.776886 18 H 4.572928 3.465439 2.138258 2.779472 4.232532 19 H 4.028399 2.725706 2.135043 3.489529 4.649065 6 7 8 9 10 6 C 0.000000 7 H 2.168446 0.000000 8 H 3.417213 2.495784 0.000000 9 H 2.161181 4.295038 4.915081 0.000000 10 H 1.085050 2.487595 4.306198 2.513171 0.000000 11 O 2.485748 3.732727 3.724594 2.315582 3.151027 12 S 3.126664 3.511699 2.803221 3.630127 3.920614 13 O 4.390373 4.599413 3.110315 4.695171 5.276079 14 C 3.655663 5.264434 4.664889 2.684792 4.513352 15 H 4.017276 5.890358 5.606009 2.500792 4.687889 16 H 4.573718 5.951293 4.958805 3.764133 5.490403 17 C 4.204554 4.519435 2.667267 4.668143 5.280270 18 H 4.901853 5.494704 3.746373 4.963112 5.963486 19 H 4.856962 4.702577 2.480909 5.607685 5.911338 11 12 13 14 15 11 O 0.000000 12 S 1.458822 0.000000 13 O 2.622326 1.424629 0.000000 14 C 3.442549 4.093709 4.439464 0.000000 15 H 3.795720 4.729949 5.187911 1.080618 0.000000 16 H 4.265541 4.669207 4.715496 1.081302 1.803511 17 C 4.084495 3.627636 3.425168 2.974757 4.055334 18 H 4.644463 4.370194 4.043985 2.743722 3.772947 19 H 4.775422 4.027786 3.635751 4.054858 5.135431 16 17 18 19 16 H 0.000000 17 C 2.745376 0.000000 18 H 2.139785 1.079778 0.000000 19 H 3.773246 1.080112 1.801181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2946508 1.1044682 0.9390087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6490520174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= 8.916057 -1.864921 3.035748 Rot= 1.000000 -0.000010 -0.000039 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.948353461052E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.27D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.81D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.19D-05 Max=2.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.23D-06 Max=9.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.19D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.58D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.48D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000938244 -0.002824851 -0.000193298 2 6 -0.001449572 0.001330271 0.001547227 3 6 -0.000948266 0.000091478 0.000554118 4 6 -0.001534603 -0.000020288 0.000532518 5 6 -0.003246266 -0.000100779 -0.000484473 6 6 0.000695234 -0.000926705 0.003376513 7 1 0.000031816 -0.000008989 -0.000109626 8 1 -0.000228305 0.000054420 0.000337421 9 1 -0.000784387 -0.000324590 0.000143522 10 1 0.000072147 0.000084255 0.000005002 11 8 0.002604289 -0.000785692 -0.003650264 12 16 0.004445925 0.002451493 -0.001701883 13 8 0.000756725 0.000791565 0.000003489 14 6 0.000283889 0.000184808 -0.000001582 15 1 -0.000052416 -0.000001827 0.000051833 16 1 0.000149407 0.000078753 -0.000124836 17 6 0.000073732 -0.000089197 -0.000208475 18 1 0.000084653 0.000031256 -0.000094306 19 1 -0.000015759 -0.000015381 0.000017101 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445925 RMS 0.001286313 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 = 0.000006933 at pt 10 Maximum DWI gradient std dev = 0.109938808 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173482 -1.278205 1.603035 2 6 0 0.216997 0.098949 1.482793 3 6 0 -0.820593 0.804076 0.698492 4 6 0 -1.465997 -0.000878 -0.372469 5 6 0 -0.966249 -1.394489 -0.510683 6 6 0 -0.441787 -2.053412 0.592300 7 1 0 0.711403 -1.782909 2.406192 8 1 0 0.770768 0.702293 2.203012 9 1 0 -1.259202 -1.942080 -1.408293 10 1 0 -0.366465 -3.135319 0.614284 11 8 0 0.753437 -0.811760 -1.203765 12 16 0 1.568851 0.123019 -0.423752 13 8 0 1.830079 1.511595 -0.612131 14 6 0 -2.447930 0.453037 -1.163639 15 1 0 -2.906720 -0.138250 -1.943158 16 1 0 -2.861138 1.449605 -1.088883 17 6 0 -1.156470 2.073995 0.970729 18 1 0 -1.915672 2.621167 0.432229 19 1 0 -0.686330 2.658236 1.748058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383077 0.000000 3 C 2.478362 1.479502 0.000000 4 C 2.867415 2.506877 1.487095 0.000000 5 C 2.404227 2.757603 2.513365 1.486944 0.000000 6 C 1.414598 2.420668 2.884442 2.488510 1.387736 7 H 1.090480 2.153716 3.457708 3.954448 3.387262 8 H 2.153856 1.090597 2.192345 3.482911 3.844199 9 H 3.400207 3.834493 3.488881 2.209968 1.091504 10 H 2.172106 3.399298 3.966378 3.465165 2.157726 11 O 2.903798 2.886997 2.950776 2.504889 1.943516 12 S 2.831669 2.337307 2.726301 3.037809 2.955862 13 O 3.928645 2.997717 3.040457 3.634437 4.034236 14 C 4.186105 3.772375 2.497795 1.340217 2.456640 15 H 4.833490 4.642307 3.495456 2.135795 2.719476 16 H 4.888383 4.232341 2.788412 2.136251 3.466091 17 C 3.661397 2.459559 1.341500 2.491001 3.776393 18 H 4.576074 3.466056 2.138203 2.779364 4.232727 19 H 4.031857 2.726961 2.134837 3.489327 4.648101 6 7 8 9 10 6 C 0.000000 7 H 2.166385 0.000000 8 H 3.414469 2.494200 0.000000 9 H 2.164009 4.296384 4.914775 0.000000 10 H 1.084749 2.490331 4.306347 2.512293 0.000000 11 O 2.489199 3.738541 3.728108 2.317363 3.155695 12 S 3.132392 3.518005 2.805777 3.637559 3.929343 13 O 4.395601 4.606025 3.114826 4.701638 5.284195 14 C 3.659264 5.265409 4.664385 2.685054 4.513292 15 H 4.021478 5.891737 5.605458 2.500840 4.687838 16 H 4.577200 5.952121 4.958407 3.764538 5.490510 17 C 4.205885 4.519426 2.667271 4.668957 5.280920 18 H 4.904044 5.494901 3.746293 4.964040 5.964086 19 H 4.857490 4.702187 2.481095 5.608354 5.912109 11 12 13 14 15 11 O 0.000000 12 S 1.465310 0.000000 13 O 2.628149 1.425437 0.000000 14 C 3.442393 4.097667 4.441403 0.000000 15 H 3.794347 4.733666 5.189498 1.080629 0.000000 16 H 4.265222 4.671941 4.715787 1.081423 1.803648 17 C 4.087022 3.630187 3.426545 2.975046 4.055631 18 H 4.646031 4.372110 4.043821 2.744245 3.773463 19 H 4.777767 4.028638 3.635600 4.055135 5.135713 16 17 18 19 16 H 0.000000 17 C 2.745498 0.000000 18 H 2.140151 1.079707 0.000000 19 H 3.773436 1.080097 1.801129 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2932476 1.1030029 0.9375588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5195966624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000212 -0.000027 0.000101 Rot= 1.000000 0.000031 0.000025 0.000046 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) = 0.945301900788E-02 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103850 0.000086766 0.000368070 2 6 -0.001182214 -0.000229766 0.001218585 3 6 -0.000279840 -0.000176152 0.000189808 4 6 -0.000346830 -0.000253842 0.000257746 5 6 -0.002052849 -0.000745655 0.001103735 6 6 -0.000499368 -0.000245795 -0.000027407 7 1 0.000043629 -0.000019187 -0.000043591 8 1 -0.000056235 -0.000007846 0.000044829 9 1 -0.000123596 -0.000025604 0.000080303 10 1 0.000054808 0.000002128 -0.000008984 11 8 0.002276011 0.000698501 -0.001080155 12 16 0.001743531 0.000527094 -0.001855487 13 8 0.000424831 0.000262161 -0.000063425 14 6 0.000041033 0.000118407 -0.000040035 15 1 -0.000009466 0.000011190 0.000004008 16 1 0.000048776 0.000027121 -0.000038826 17 6 0.000001502 -0.000034322 -0.000075036 18 1 0.000019966 0.000005325 -0.000026163 19 1 0.000000163 -0.000000522 -0.000007977 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276011 RMS 0.000644794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003179 Magnitude of corrector gradient = 0.0050099799 Magnitude of analytic gradient = 0.0048680917 Magnitude of difference = 0.0002832953 Angle between gradients (degrees)= 2.8451 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002004 at pt 1 Maximum DWI gradient std dev = 0.147299987 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173375 -1.278515 1.603076 2 6 0 0.217230 0.098983 1.482309 3 6 0 -0.820872 0.803994 0.698692 4 6 0 -1.466261 -0.000904 -0.372291 5 6 0 -0.965522 -1.394113 -0.511000 6 6 0 -0.441704 -2.053514 0.592615 7 1 0 0.710879 -1.782821 2.406711 8 1 0 0.770461 0.702143 2.203061 9 1 0 -1.259271 -1.942078 -1.408109 10 1 0 -0.367261 -3.135425 0.614536 11 8 0 0.752835 -0.812117 -1.203806 12 16 0 1.569016 0.123092 -0.423648 13 8 0 1.830142 1.511771 -0.612171 14 6 0 -2.447959 0.453107 -1.163676 15 1 0 -2.906698 -0.138091 -1.943290 16 1 0 -2.860984 1.449772 -1.089017 17 6 0 -1.156521 2.074023 0.970688 18 1 0 -1.915574 2.621261 0.432062 19 1 0 -0.686271 2.658311 1.747908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383476 0.000000 3 C 2.478564 1.479443 0.000000 4 C 2.867537 2.506723 1.487075 0.000000 5 C 2.404115 2.757085 2.513156 1.486947 0.000000 6 C 1.414206 2.420535 2.884506 2.488769 1.388223 7 H 1.090442 2.153925 3.457629 3.954493 3.387396 8 H 2.153949 1.090573 2.192222 3.482763 3.843703 9 H 3.400004 3.834123 3.488799 2.209959 1.091494 10 H 2.172007 3.399419 3.966342 3.465091 2.157990 11 O 2.903771 2.886553 2.950910 2.504770 1.942023 12 S 2.831948 2.336789 2.726691 3.038244 2.955237 13 O 3.929108 2.997383 3.040919 3.634832 4.033625 14 C 4.186266 3.772250 2.497789 1.340204 2.456791 15 H 4.833646 4.642182 3.495463 2.135818 2.719781 16 H 4.888584 4.232227 2.788367 2.136214 3.466202 17 C 3.661700 2.459620 1.341497 2.490954 3.776221 18 H 4.576377 3.466087 2.138206 2.779319 4.232634 19 H 4.032191 2.727090 2.134822 3.489277 4.647880 6 7 8 9 10 6 C 0.000000 7 H 2.166256 0.000000 8 H 3.414166 2.494007 0.000000 9 H 2.164193 4.296476 4.914495 0.000000 10 H 1.084690 2.490745 4.306362 2.512141 0.000000 11 O 2.489000 3.738965 3.728275 2.316706 3.155748 12 S 3.132635 3.518500 2.805814 3.637760 3.930004 13 O 4.395913 4.606597 3.115117 4.701815 5.284867 14 C 3.659613 5.265481 4.664242 2.685077 4.513192 15 H 4.021922 5.891902 5.605329 2.500961 4.687775 16 H 4.577534 5.952141 4.958237 3.764565 5.490427 17 C 4.206003 4.519357 2.667218 4.668865 5.280921 18 H 4.904242 5.494855 3.746229 4.963973 5.964059 19 H 4.857552 4.702095 2.481093 5.608240 5.912164 11 12 13 14 15 11 O 0.000000 12 S 1.466088 0.000000 13 O 2.628892 1.425537 0.000000 14 C 3.442018 4.097883 4.441517 0.000000 15 H 3.793855 4.733872 5.189564 1.080627 0.000000 16 H 4.264857 4.672013 4.715707 1.081437 1.803658 17 C 4.087036 3.630270 3.426620 2.975011 4.055593 18 H 4.645918 4.372123 4.043734 2.744213 3.773413 19 H 4.777815 4.028562 3.635500 4.055095 5.135670 16 17 18 19 16 H 0.000000 17 C 2.745409 0.000000 18 H 2.140063 1.079699 0.000000 19 H 3.773339 1.080092 1.801114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931790 1.1030019 0.9375119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5164953363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000025 -0.000002 0.000012 Rot= 1.000000 0.000003 0.000003 0.000004 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) = 0.946095269126E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100766 0.000227106 0.000334462 2 6 -0.001100475 -0.000339576 0.001166488 3 6 -0.000239253 -0.000157374 0.000147977 4 6 -0.000274297 -0.000217947 0.000222669 5 6 -0.001897068 -0.000791400 0.001149240 6 6 -0.000534468 -0.000157477 -0.000157641 7 1 0.000050075 -0.000025243 -0.000034072 8 1 -0.000030700 -0.000001322 0.000030526 9 1 -0.000081211 -0.000019246 0.000047230 10 1 0.000057906 -0.000012520 -0.000008531 11 8 0.002224075 0.000842747 -0.000823811 12 16 0.001474462 0.000341041 -0.001847620 13 8 0.000382903 0.000202525 -0.000071735 14 6 0.000028997 0.000105899 -0.000039218 15 1 -0.000004995 0.000010242 -0.000000060 16 1 0.000035471 0.000020570 -0.000027180 17 6 -0.000004175 -0.000030523 -0.000062309 18 1 0.000011879 0.000001800 -0.000018260 19 1 0.000001640 0.000000698 -0.000008156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002224075 RMS 0.000611165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001371 Magnitude of corrector gradient = 0.0045445044 Magnitude of analytic gradient = 0.0046141970 Magnitude of difference = 0.0001145205 Angle between gradients (degrees)= 1.1370 Pt 1 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002263 at pt 1 Maximum DWI gradient std dev = 0.130726005 at pt 18 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 = 0.27298 NET REACTION COORDINATE UP TO THIS POINT = 0.27298 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173332 -1.275876 1.606255 2 6 0 0.204177 0.096181 1.496988 3 6 0 -0.822551 0.802482 0.699778 4 6 0 -1.468580 -0.003282 -0.370294 5 6 0 -0.988830 -1.403360 -0.498153 6 6 0 -0.446363 -2.055033 0.590407 7 1 0 0.719819 -1.785992 2.400044 8 1 0 0.763769 0.702402 2.210296 9 1 0 -1.276249 -1.946484 -1.399653 10 1 0 -0.355962 -3.136145 0.611894 11 8 0 0.771962 -0.805724 -1.211937 12 16 0 1.574373 0.124616 -0.430902 13 8 0 1.833255 1.513112 -0.612255 14 6 0 -2.447275 0.454251 -1.164092 15 1 0 -2.908227 -0.137303 -1.942116 16 1 0 -2.854909 1.453221 -1.093826 17 6 0 -1.156236 2.073664 0.969820 18 1 0 -1.913064 2.621812 0.428667 19 1 0 -0.686786 2.658002 1.747575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376747 0.000000 3 C 2.476500 1.479383 0.000000 4 C 2.867423 2.508934 1.487166 0.000000 5 C 2.407365 2.766311 2.515636 1.485506 0.000000 6 C 1.422342 2.423390 2.884246 2.485469 1.379822 7 H 1.090398 2.150343 3.459770 3.954986 3.386065 8 H 2.151061 1.090622 2.192736 3.484367 3.852471 9 H 3.403892 3.841181 3.488590 2.207398 1.091006 10 H 2.174743 3.397805 3.967141 3.466618 2.152967 11 O 2.919179 2.911028 2.963689 2.524342 1.991744 12 S 2.841531 2.365375 2.735541 3.046242 2.984836 13 O 3.931359 3.018359 3.046265 3.641443 4.059926 14 C 4.187570 3.773560 2.496999 1.340633 2.453824 15 H 4.835627 4.644245 3.494688 2.135690 2.715145 16 H 4.889647 4.232243 2.787643 2.137009 3.463688 17 C 3.659538 2.457451 1.341705 2.491419 3.777918 18 H 4.575121 3.464510 2.138383 2.779752 4.232637 19 H 4.029289 2.723882 2.135244 3.489842 4.650719 6 7 8 9 10 6 C 0.000000 7 H 2.169598 0.000000 8 H 3.419344 2.496005 0.000000 9 H 2.158895 4.295084 4.920366 0.000000 10 H 1.085097 2.485498 4.306173 2.511681 0.000000 11 O 2.508691 3.743000 3.739812 2.351965 3.166928 12 S 3.142820 3.520644 2.822559 3.654309 3.930162 13 O 4.401672 4.604104 3.125355 4.717819 5.282689 14 C 3.657652 5.268039 4.664641 2.681476 4.518700 15 H 4.018972 5.893662 5.606352 2.496148 4.693621 16 H 4.576634 5.956367 4.957397 3.760809 5.496953 17 C 4.206425 4.523502 2.665625 4.668018 5.283053 18 H 4.904106 5.499740 3.744832 4.961614 5.967596 19 H 4.858965 4.706733 2.478425 5.608368 5.913658 11 12 13 14 15 11 O 0.000000 12 S 1.455820 0.000000 13 O 2.619726 1.424020 0.000000 14 C 3.457356 4.101204 4.443945 0.000000 15 H 3.811002 4.737728 5.193655 1.080617 0.000000 16 H 4.274456 4.671531 4.713213 1.081224 1.803387 17 C 4.094983 3.635524 3.428445 2.973695 4.054284 18 H 4.652843 4.374593 4.043221 2.742369 3.771429 19 H 4.783728 4.034432 3.637331 4.053843 5.134428 16 17 18 19 16 H 0.000000 17 C 2.743916 0.000000 18 H 2.137911 1.079862 0.000000 19 H 3.771712 1.080156 1.801273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2904037 1.0961697 0.9337053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1266416189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= 0.000045 -0.000033 -0.000026 Rot= 1.000000 0.000000 -0.000025 -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) = 0.881101030387E-02 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.10D-04 Max=4.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=9.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.06D-05 Max=2.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.92D-06 Max=8.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.58D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.45D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.40D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.13D-09 Max=4.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017098 0.000386097 0.000541811 2 6 -0.002857626 -0.000490267 0.003234251 3 6 -0.000363841 -0.000287620 0.000239155 4 6 -0.000594623 -0.000491899 0.000417023 5 6 -0.005047709 -0.001907017 0.002707329 6 6 -0.000810440 -0.000284982 -0.000279244 7 1 0.000169834 -0.000050744 -0.000136145 8 1 -0.000152412 0.000014262 0.000181594 9 1 -0.000425315 -0.000134495 0.000163742 10 1 0.000218455 -0.000008075 -0.000053462 11 8 0.005519047 0.001674028 -0.002568482 12 16 0.002976614 0.000962452 -0.004049603 13 8 0.000880818 0.000363031 0.000059556 14 6 0.000217847 0.000269837 -0.000080402 15 1 -0.000036742 0.000013042 0.000034364 16 1 0.000141615 0.000052629 -0.000103855 17 6 0.000099651 -0.000082184 -0.000233446 18 1 0.000064000 0.000010631 -0.000073663 19 1 -0.000016271 -0.000008725 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.005519047 RMS 0.001482036 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 = 0.000005202 at pt 14 Maximum DWI gradient std dev = 0.053519000 at pt 31 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 = 0.30615 NET REACTION COORDINATE UP TO THIS POINT = 0.57913 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173801 -1.273726 1.608992 2 6 0 0.190932 0.093784 1.511866 3 6 0 -0.824298 0.801004 0.700970 4 6 0 -1.471160 -0.005638 -0.368149 5 6 0 -1.012072 -1.412245 -0.485536 6 6 0 -0.450095 -2.056460 0.588606 7 1 0 0.729311 -1.788907 2.393205 8 1 0 0.754624 0.702575 2.219922 9 1 0 -1.298222 -1.952466 -1.388885 10 1 0 -0.344317 -3.136713 0.609019 11 8 0 0.790844 -0.800271 -1.221082 12 16 0 1.579464 0.126268 -0.437824 13 8 0 1.836325 1.514549 -0.611936 14 6 0 -2.446355 0.455599 -1.164649 15 1 0 -2.910358 -0.136570 -1.940389 16 1 0 -2.847377 1.457358 -1.099786 17 6 0 -1.155754 2.073439 0.968666 18 1 0 -1.909498 2.622823 0.424193 19 1 0 -0.687667 2.657615 1.747457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371062 0.000000 3 C 2.474916 1.479326 0.000000 4 C 2.867582 2.511353 1.487319 0.000000 5 C 2.410918 2.775780 2.518239 1.484279 0.000000 6 C 1.429372 2.426288 2.884051 2.482705 1.372812 7 H 1.090410 2.147355 3.461935 3.955654 3.385475 8 H 2.148571 1.090742 2.193148 3.486229 3.861759 9 H 3.408050 3.849555 3.489083 2.204983 1.090761 10 H 2.176950 3.396724 3.967928 3.468179 2.148893 11 O 2.934999 2.937386 2.977760 2.544719 2.041090 12 S 2.850496 2.393818 2.744120 3.054269 3.014193 13 O 3.933318 3.039149 3.051522 3.648267 4.086008 14 C 4.189136 3.774908 2.496179 1.340954 2.450959 15 H 4.837691 4.646410 3.493919 2.135503 2.710614 16 H 4.891197 4.232184 2.786821 2.137668 3.461252 17 C 3.658039 2.455131 1.341870 2.491809 3.779595 18 H 4.574602 3.462785 2.138525 2.780064 4.232582 19 H 4.027001 2.720417 2.135604 3.490353 4.653520 6 7 8 9 10 6 C 0.000000 7 H 2.172363 0.000000 8 H 3.424151 2.497629 0.000000 9 H 2.154206 4.294397 4.928175 0.000000 10 H 1.085612 2.480439 4.306137 2.510776 0.000000 11 O 2.528420 3.747567 3.755046 2.391632 3.177549 12 S 3.152296 3.522127 2.841848 3.675151 3.929868 13 O 4.406940 4.600997 3.138280 4.738061 5.280167 14 C 3.656418 5.270767 4.665038 2.677176 4.524286 15 H 4.016800 5.895544 5.607534 2.490104 4.699458 16 H 4.576521 5.960866 4.956266 3.756376 5.503709 17 C 4.206954 4.527748 2.663542 4.667575 5.285211 18 H 4.904343 5.504878 3.742932 4.959253 5.971282 19 H 4.860234 4.711302 2.474996 5.609123 5.915079 11 12 13 14 15 11 O 0.000000 12 S 1.447029 0.000000 13 O 2.611988 1.422539 0.000000 14 C 3.472730 4.104139 4.446146 0.000000 15 H 3.828419 4.741866 5.198267 1.080618 0.000000 16 H 4.283486 4.669788 4.709388 1.080994 1.803105 17 C 4.103955 3.640207 3.429752 2.972219 4.052822 18 H 4.660081 4.375925 4.041413 2.740346 3.769246 19 H 4.791158 4.040179 3.639213 4.052434 5.133033 16 17 18 19 16 H 0.000000 17 C 2.742195 0.000000 18 H 2.135518 1.080001 0.000000 19 H 3.769848 1.080224 1.801419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2873918 1.0893747 0.9298596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.7223538663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000020 -0.000042 0.000013 Rot= 1.000000 0.000010 -0.000026 0.000009 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) = 0.774238633539E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.82D-04 Max=4.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.91D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.28D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.98D-06 Max=2.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=5.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.25D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.34D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.01D-09 Max=3.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066712 0.000050125 0.000676211 2 6 -0.003940668 -0.000341047 0.004290547 3 6 -0.000627373 -0.000489464 0.000509057 4 6 -0.001002484 -0.000763783 0.000729484 5 6 -0.006802961 -0.002260117 0.003395827 6 6 -0.000758984 -0.000538310 0.000044929 7 1 0.000194058 -0.000040145 -0.000190336 8 1 -0.000292026 -0.000001842 0.000290319 9 1 -0.000666164 -0.000197276 0.000297475 10 1 0.000256804 0.000042913 -0.000071177 11 8 0.007113169 0.001583210 -0.004101558 12 16 0.004411787 0.001743731 -0.005224713 13 8 0.001295086 0.000682168 0.000194215 14 6 0.000342232 0.000446938 -0.000175302 15 1 -0.000059753 0.000025372 0.000051392 16 1 0.000221696 0.000101679 -0.000170107 17 6 0.000162373 -0.000063063 -0.000412406 18 1 0.000112917 0.000030767 -0.000128629 19 1 -0.000026421 -0.000011857 -0.000005229 ------------------------------------------------------------------- Cartesian Forces: Max 0.007113169 RMS 0.001985877 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 = 0.000005080 at pt 33 Maximum DWI gradient std dev = 0.018267896 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 = 0.30655 NET REACTION COORDINATE UP TO THIS POINT = 0.88568 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174294 -1.272584 1.611563 2 6 0 0.177395 0.091658 1.526457 3 6 0 -0.826851 0.799213 0.702872 4 6 0 -1.474709 -0.008213 -0.365296 5 6 0 -1.034724 -1.420357 -0.473190 6 6 0 -0.453115 -2.058072 0.587792 7 1 0 0.738022 -1.791439 2.387292 8 1 0 0.742469 0.702291 2.231877 9 1 0 -1.324324 -1.959685 -1.375772 10 1 0 -0.334130 -3.137319 0.606459 11 8 0 0.809184 -0.796141 -1.231518 12 16 0 1.585049 0.128321 -0.444712 13 8 0 1.839780 1.516578 -0.611370 14 6 0 -2.445260 0.457321 -1.165441 15 1 0 -2.912755 -0.135347 -1.938703 16 1 0 -2.838311 1.462446 -1.106922 17 6 0 -1.155208 2.073363 0.967107 18 1 0 -1.904830 2.624388 0.418399 19 1 0 -0.688608 2.657378 1.746991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366898 0.000000 3 C 2.473935 1.478999 0.000000 4 C 2.868069 2.513594 1.487495 0.000000 5 C 2.414489 2.784602 2.520480 1.483030 0.000000 6 C 1.434831 2.428987 2.883921 2.480717 1.367711 7 H 1.090300 2.145086 3.463752 3.956364 3.385658 8 H 2.146565 1.090778 2.193175 3.487980 3.870585 9 H 3.412057 3.858251 3.489951 2.202707 1.090595 10 H 2.178524 3.396226 3.968420 3.469371 2.145794 11 O 2.951812 2.965429 2.993932 2.566581 2.089187 12 S 2.860250 2.422466 2.753962 3.063833 3.043423 13 O 3.936331 3.060103 3.058229 3.656690 4.111868 14 C 4.191227 3.776022 2.495341 1.341239 2.448367 15 H 4.840203 4.648429 3.493181 2.135356 2.706655 16 H 4.893499 4.231811 2.785893 2.138283 3.459060 17 C 3.657631 2.452725 1.342050 2.492055 3.780880 18 H 4.575236 3.460950 2.138745 2.780247 4.232255 19 H 4.025859 2.716895 2.135902 3.490715 4.655849 6 7 8 9 10 6 C 0.000000 7 H 2.174419 0.000000 8 H 3.428124 2.498572 0.000000 9 H 2.150411 4.294441 4.936889 0.000000 10 H 1.085947 2.476341 4.306234 2.509292 0.000000 11 O 2.548678 3.753860 3.774235 2.434440 3.188486 12 S 3.162355 3.524653 2.864177 3.700147 3.930981 13 O 4.412877 4.598785 3.154554 4.762381 5.278992 14 C 3.656456 5.273719 4.665125 2.672575 4.529673 15 H 4.016202 5.897884 5.608568 2.483589 4.705209 16 H 4.577692 5.965522 4.954533 3.751722 5.510393 17 C 4.207799 4.531881 2.660951 4.667243 5.287291 18 H 4.905263 5.510058 3.740502 4.956790 5.974926 19 H 4.861551 4.715637 2.470924 5.610085 5.916501 11 12 13 14 15 11 O 0.000000 12 S 1.440715 0.000000 13 O 2.606795 1.421239 0.000000 14 C 3.488114 4.107442 4.448661 0.000000 15 H 3.845723 4.746764 5.203581 1.080621 0.000000 16 H 4.291964 4.667389 4.704576 1.080828 1.802871 17 C 4.114224 3.644918 3.430969 2.970452 4.051062 18 H 4.667775 4.376593 4.038536 2.738027 3.766693 19 H 4.800176 4.045888 3.640884 4.050721 5.131324 16 17 18 19 16 H 0.000000 17 C 2.740009 0.000000 18 H 2.132627 1.080112 0.000000 19 H 3.767480 1.080282 1.801511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2839391 1.0822405 0.9256652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.2806065962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000094 -0.000037 0.000047 Rot= 1.000000 0.000023 -0.000016 0.000026 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) = 0.645138183080E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.74D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.92D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.79D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.84D-07 Max=4.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.07D-07 Max=9.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=2.23D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=3.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085680 -0.000011885 0.000723249 2 6 -0.004432959 -0.000511467 0.004667037 3 6 -0.000950406 -0.000626384 0.000761026 4 6 -0.001372376 -0.000881327 0.001015733 5 6 -0.007278143 -0.002407461 0.003852908 6 6 -0.000769124 -0.000575896 0.000127687 7 1 0.000207550 -0.000045357 -0.000177527 8 1 -0.000380241 -0.000012148 0.000366144 9 1 -0.000799443 -0.000231640 0.000386203 10 1 0.000251697 0.000028476 -0.000068784 11 8 0.007820888 0.001476641 -0.004822168 12 16 0.005110794 0.002052294 -0.005946214 13 8 0.001568108 0.000955922 0.000303191 14 6 0.000414918 0.000604982 -0.000267883 15 1 -0.000067119 0.000043426 0.000049618 16 1 0.000278682 0.000126068 -0.000210033 17 6 0.000189540 -0.000020845 -0.000571934 18 1 0.000149419 0.000043094 -0.000169656 19 1 -0.000027465 -0.000006494 -0.000018596 ------------------------------------------------------------------- Cartesian Forces: Max 0.007820888 RMS 0.002218493 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 = 0.000003258 at pt 45 Maximum DWI gradient std dev = 0.011915664 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30659 NET REACTION COORDINATE UP TO THIS POINT = 1.19227 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174736 -1.272074 1.614001 2 6 0 0.163757 0.089487 1.540638 3 6 0 -0.830170 0.797160 0.705408 4 6 0 -1.479093 -0.010927 -0.361827 5 6 0 -1.056510 -1.427866 -0.460948 6 6 0 -0.455736 -2.059753 0.587632 7 1 0 0.746028 -1.793728 2.382145 8 1 0 0.728257 0.701559 2.245319 9 1 0 -1.352916 -1.967643 -1.360955 10 1 0 -0.325294 -3.138013 0.604289 11 8 0 0.827173 -0.792787 -1.242583 12 16 0 1.590924 0.130598 -0.451720 13 8 0 1.843524 1.519000 -0.610596 14 6 0 -2.444021 0.459323 -1.166435 15 1 0 -2.915086 -0.133594 -1.937335 16 1 0 -2.828202 1.468104 -1.114766 17 6 0 -1.154620 2.073410 0.965219 18 1 0 -1.899407 2.626285 0.411635 19 1 0 -0.689426 2.657396 1.746031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363580 0.000000 3 C 2.473278 1.478615 0.000000 4 C 2.868717 2.515633 1.487648 0.000000 5 C 2.417778 2.792446 2.522371 1.481930 0.000000 6 C 1.439224 2.431300 2.883751 2.479197 1.363719 7 H 1.090203 2.143285 3.465335 3.957136 3.386174 8 H 2.144802 1.090811 2.192979 3.489590 3.878623 9 H 3.415831 3.866694 3.491026 2.200663 1.090518 10 H 2.179742 3.395979 3.968716 3.470346 2.143364 11 O 2.969084 2.994136 3.011543 2.589574 2.136010 12 S 2.870589 2.451120 2.764950 3.074591 3.072100 13 O 3.940022 3.081060 3.066197 3.666380 4.137222 14 C 4.193620 3.776973 2.494483 1.341497 2.446299 15 H 4.843049 4.650305 3.492459 2.135263 2.703546 16 H 4.896160 4.231261 2.784839 2.138819 3.457313 17 C 3.657919 2.450546 1.342231 2.492147 3.781866 18 H 4.576566 3.459283 2.138988 2.780251 4.231786 19 H 4.025536 2.713718 2.136161 3.490929 4.657775 6 7 8 9 10 6 C 0.000000 7 H 2.176070 0.000000 8 H 3.431414 2.499099 0.000000 9 H 2.147186 4.294952 4.945820 0.000000 10 H 1.086249 2.472974 4.306421 2.507580 0.000000 11 O 2.569191 3.761266 3.795828 2.479331 3.199875 12 S 3.172807 3.528126 2.888635 3.727669 3.933302 13 O 4.419255 4.597299 3.173055 4.789253 5.278966 14 C 3.657290 5.276843 4.664985 2.668055 4.534897 15 H 4.016709 5.900653 5.609458 2.477161 4.710988 16 H 4.579577 5.970181 4.952389 3.747191 5.516884 17 C 4.208806 4.535957 2.658168 4.666961 5.289327 18 H 4.906538 5.515229 3.737858 4.954282 5.978468 19 H 4.862920 4.719924 2.466660 5.611112 5.918017 11 12 13 14 15 11 O 0.000000 12 S 1.435765 0.000000 13 O 2.603217 1.420108 0.000000 14 C 3.503468 4.110919 4.451395 0.000000 15 H 3.862863 4.751944 5.209191 1.080620 0.000000 16 H 4.299969 4.664464 4.699128 1.080696 1.802667 17 C 4.125164 3.649691 3.432118 2.968464 4.049065 18 H 4.675546 4.376785 4.034919 2.735441 3.763801 19 H 4.809953 4.051520 3.642179 4.048776 5.129364 16 17 18 19 16 H 0.000000 17 C 2.737445 0.000000 18 H 2.129306 1.080200 0.000000 19 H 3.764696 1.080330 1.801564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2802917 1.0749287 0.9212457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8205570526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000143 -0.000033 0.000068 Rot= 1.000000 0.000033 -0.000007 0.000039 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) = 0.507469112563E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=3.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.72D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.39D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.02D-07 Max=8.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.12D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.55D-09 Max=3.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077496 -0.000129488 0.000716956 2 6 -0.004569857 -0.000620461 0.004643322 3 6 -0.001247560 -0.000724584 0.000994844 4 6 -0.001682758 -0.000937322 0.001250592 5 6 -0.007147009 -0.002320591 0.003974026 6 6 -0.000713617 -0.000591140 0.000256824 7 1 0.000197064 -0.000043650 -0.000153814 8 1 -0.000441692 -0.000026344 0.000410367 9 1 -0.000866710 -0.000244451 0.000451520 10 1 0.000219930 0.000016604 -0.000058759 11 8 0.007898214 0.001233868 -0.005156174 12 16 0.005458528 0.002251250 -0.006259935 13 8 0.001740871 0.001150372 0.000399294 14 6 0.000470493 0.000714050 -0.000343668 15 1 -0.000063534 0.000060934 0.000038262 16 1 0.000313885 0.000138840 -0.000231617 17 6 0.000204640 0.000019545 -0.000698003 18 1 0.000174222 0.000050512 -0.000198709 19 1 -0.000022606 0.000002055 -0.000035330 ------------------------------------------------------------------- Cartesian Forces: Max 0.007898214 RMS 0.002282953 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 = 0.000002091 at pt 45 Maximum DWI gradient std dev = 0.008679516 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30661 NET REACTION COORDINATE UP TO THIS POINT = 1.49888 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175097 -1.272099 1.616332 2 6 0 0.150087 0.087195 1.554345 3 6 0 -0.834281 0.794857 0.708590 4 6 0 -1.484288 -0.013756 -0.357748 5 6 0 -1.077364 -1.434802 -0.448779 6 6 0 -0.458065 -2.061493 0.588035 7 1 0 0.753326 -1.795804 2.377734 8 1 0 0.712351 0.700369 2.259897 9 1 0 -1.383251 -1.976078 -1.344686 10 1 0 -0.317808 -3.138819 0.602526 11 8 0 0.844838 -0.790070 -1.254083 12 16 0 1.597041 0.133067 -0.458898 13 8 0 1.847555 1.521749 -0.609621 14 6 0 -2.442633 0.461562 -1.167627 15 1 0 -2.917131 -0.131280 -1.936467 16 1 0 -2.817253 1.474168 -1.123118 17 6 0 -1.153994 2.073572 0.963020 18 1 0 -1.893362 2.628417 0.404027 19 1 0 -0.689994 2.657739 1.744460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360936 0.000000 3 C 2.472883 1.478197 0.000000 4 C 2.869491 2.517433 1.487764 0.000000 5 C 2.420706 2.799217 2.523881 1.480962 0.000000 6 C 1.442717 2.433200 2.883541 2.478077 1.360608 7 H 1.090114 2.141857 3.466708 3.957963 3.386875 8 H 2.143232 1.090838 2.192613 3.491025 3.885738 9 H 3.419307 3.874609 3.492190 2.198855 1.090502 10 H 2.180689 3.395887 3.968855 3.471141 2.141458 11 O 2.986668 3.023167 3.030433 2.613601 2.181526 12 S 2.881492 2.479703 2.777107 3.086482 3.100122 13 O 3.944308 3.101950 3.075434 3.677280 4.161996 14 C 4.196251 3.777761 2.493606 1.341737 2.444770 15 H 4.846208 4.652024 3.491751 2.135230 2.701320 16 H 4.899053 4.230556 2.783665 2.139276 3.456017 17 C 3.658800 2.448671 1.342410 2.492080 3.782558 18 H 4.578452 3.457849 2.139240 2.780057 4.231179 19 H 4.025969 2.711010 2.136393 3.490998 4.659319 6 7 8 9 10 6 C 0.000000 7 H 2.177403 0.000000 8 H 3.434075 2.499288 0.000000 9 H 2.144452 4.295797 4.954586 0.000000 10 H 1.086515 2.470300 4.306677 2.505747 0.000000 11 O 2.589878 3.769611 3.819295 2.525709 3.211754 12 S 3.183649 3.532546 2.914851 3.757027 3.936814 13 O 4.426045 4.596497 3.193351 4.818010 5.280056 14 C 3.658779 5.280099 4.664641 2.663781 4.539942 15 H 4.018188 5.903832 5.610192 2.471087 4.716806 16 H 4.581998 5.974756 4.949914 3.742946 5.523108 17 C 4.209952 4.539974 2.655338 4.666662 5.291332 18 H 4.908074 5.520344 3.735152 4.951725 5.981871 19 H 4.864387 4.724220 2.462426 5.612102 5.919681 11 12 13 14 15 11 O 0.000000 12 S 1.431890 0.000000 13 O 2.601015 1.419123 0.000000 14 C 3.518739 4.114507 4.454332 0.000000 15 H 3.879699 4.757188 5.214907 1.080614 0.000000 16 H 4.307533 4.661086 4.693226 1.080597 1.802492 17 C 4.136584 3.654532 3.433221 2.966281 4.046857 18 H 4.683281 4.376565 4.030714 2.732591 3.760578 19 H 4.820203 4.057004 3.642983 4.046627 5.127182 16 17 18 19 16 H 0.000000 17 C 2.734535 0.000000 18 H 2.125567 1.080273 0.000000 19 H 3.761526 1.080369 1.801587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2765230 1.0674862 0.9166353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.3477005483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000179 -0.000028 0.000083 Rot= 1.000000 0.000042 0.000002 0.000050 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) = 0.369375923651E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=8.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.35D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.19D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.71D-08 Max=8.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.02D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.33D-09 Max=3.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054817 -0.000227010 0.000684938 2 6 -0.004484961 -0.000701483 0.004405275 3 6 -0.001486618 -0.000780205 0.001181704 4 6 -0.001907568 -0.000945182 0.001417846 5 6 -0.006706597 -0.002138667 0.003915427 6 6 -0.000653263 -0.000582805 0.000362136 7 1 0.000177754 -0.000039575 -0.000128171 8 1 -0.000473788 -0.000040192 0.000425963 9 1 -0.000876721 -0.000239364 0.000491216 10 1 0.000181001 0.000006504 -0.000046733 11 8 0.007645695 0.000995119 -0.005191358 12 16 0.005522586 0.002333693 -0.006328571 13 8 0.001830148 0.001256143 0.000476040 14 6 0.000512187 0.000771420 -0.000397827 15 1 -0.000051164 0.000075362 0.000021087 16 1 0.000329549 0.000139915 -0.000237256 17 6 0.000212767 0.000052102 -0.000784093 18 1 0.000187555 0.000052353 -0.000214658 19 1 -0.000013380 0.000011873 -0.000052965 ------------------------------------------------------------------- Cartesian Forces: Max 0.007645695 RMS 0.002248353 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= -0.0000898698 Current lowest Hessian eigenvalue = 0.0000490134 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001256 at pt 45 Maximum DWI gradient std dev = 0.006727892 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30663 NET REACTION COORDINATE UP TO THIS POINT = 1.80551 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175355 -1.272541 1.618583 2 6 0 0.136448 0.084746 1.567565 3 6 0 -0.839144 0.792342 0.712379 4 6 0 -1.490221 -0.016672 -0.353106 5 6 0 -1.097326 -1.441237 -0.436652 6 6 0 -0.460213 -2.063279 0.588895 7 1 0 0.759994 -1.797700 2.373946 8 1 0 0.695193 0.698744 2.275229 9 1 0 -1.414576 -1.984732 -1.327274 10 1 0 -0.311531 -3.139739 0.601132 11 8 0 0.862241 -0.787833 -1.265849 12 16 0 1.603337 0.135691 -0.466271 13 8 0 1.851848 1.524741 -0.608457 14 6 0 -2.441090 0.463970 -1.169000 15 1 0 -2.918693 -0.128448 -1.936224 16 1 0 -2.805702 1.480438 -1.131768 17 6 0 -1.153327 2.073834 0.960552 18 1 0 -1.886855 2.630671 0.395759 19 1 0 -0.690201 2.658441 1.742222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358802 0.000000 3 C 2.472681 1.477773 0.000000 4 C 2.870350 2.518991 1.487839 0.000000 5 C 2.423255 2.804943 2.525035 1.480112 0.000000 6 C 1.445500 2.434710 2.883298 2.477273 1.358159 7 H 1.090031 2.140715 3.467904 3.958830 3.387648 8 H 2.141817 1.090861 2.192133 3.492277 3.891907 9 H 3.422451 3.881817 3.493343 2.197267 1.090524 10 H 2.181442 3.395876 3.968879 3.471804 2.139948 11 O 3.004446 3.052278 3.050417 2.638534 2.225849 12 S 2.892899 2.508157 2.790362 3.099374 3.127484 13 O 3.949066 3.122700 3.085847 3.689252 4.186188 14 C 4.199032 3.778399 2.492719 1.341958 2.443736 15 H 4.849612 4.653588 3.491058 2.135250 2.699909 16 H 4.902042 4.229728 2.782392 2.139659 3.455129 17 C 3.660140 2.447132 1.342581 2.491869 3.782994 18 H 4.580729 3.456678 2.139487 2.779667 4.230449 19 H 4.027046 2.708830 2.136607 3.490941 4.660537 6 7 8 9 10 6 C 0.000000 7 H 2.178496 0.000000 8 H 3.436198 2.499235 0.000000 9 H 2.142121 4.296831 4.962882 0.000000 10 H 1.086748 2.468218 4.306976 2.503896 0.000000 11 O 2.610694 3.778675 3.844092 2.572982 3.224100 12 S 3.194853 3.537804 2.942375 3.787521 3.941384 13 O 4.433189 4.596247 3.214928 4.847951 5.282110 14 C 3.660745 5.283422 4.664129 2.659872 4.544788 15 H 4.020438 5.907343 5.610772 2.465559 4.722641 16 H 4.584749 5.979163 4.947215 3.739098 5.529001 17 C 4.211205 4.543925 2.652598 4.666300 5.293311 18 H 4.909764 5.525351 3.732522 4.949125 5.985103 19 H 4.865974 4.728566 2.458420 5.612984 5.921517 11 12 13 14 15 11 O 0.000000 12 S 1.428791 0.000000 13 O 2.599901 1.418251 0.000000 14 C 3.533891 4.118129 4.457439 0.000000 15 H 3.896108 4.762278 5.220543 1.080601 0.000000 16 H 4.314722 4.657344 4.687066 1.080525 1.802341 17 C 4.148314 3.659429 3.434293 2.963948 4.044488 18 H 4.690910 4.376010 4.026094 2.729514 3.757071 19 H 4.830670 4.062269 3.643210 4.044321 5.124832 16 17 18 19 16 H 0.000000 17 C 2.731348 0.000000 18 H 2.121475 1.080334 0.000000 19 H 3.758039 1.080398 1.801587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2727063 1.0599585 0.9118740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.8674669503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000202 -0.000024 0.000092 Rot= 1.000000 0.000049 0.000010 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.235530618107E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.61D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.09D-06 Max=7.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=3.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.34D-08 Max=8.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.94D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.12D-09 Max=3.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021606 -0.000293311 0.000641544 2 6 -0.004272039 -0.000751943 0.004069080 3 6 -0.001654665 -0.000797507 0.001312353 4 6 -0.002045980 -0.000920484 0.001518631 5 6 -0.006147548 -0.001927516 0.003756106 6 6 -0.000607465 -0.000560331 0.000437401 7 1 0.000156368 -0.000034628 -0.000105655 8 1 -0.000481155 -0.000051752 0.000419978 9 1 -0.000846840 -0.000223116 0.000507632 10 1 0.000143840 -0.000000914 -0.000035517 11 8 0.007233061 0.000797919 -0.005041100 12 16 0.005401420 0.002334513 -0.006235902 13 8 0.001855615 0.001288064 0.000531066 14 6 0.000541569 0.000779779 -0.000429587 15 1 -0.000033725 0.000084768 0.000002128 16 1 0.000329679 0.000132555 -0.000231295 17 6 0.000216976 0.000073150 -0.000829011 18 1 0.000191123 0.000049835 -0.000219020 19 1 -0.000001838 0.000020918 -0.000068832 ------------------------------------------------------------------- Cartesian Forces: Max 0.007233061 RMS 0.002158865 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 = 0.000000715 at pt 34 Maximum DWI gradient std dev = 0.005517556 at pt 47 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 = 0.30664 NET REACTION COORDINATE UP TO THIS POINT = 2.11215 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175480 -1.273298 1.620770 2 6 0 0.122891 0.082139 1.580311 3 6 0 -0.844687 0.789658 0.716716 4 6 0 -1.496799 -0.019650 -0.347965 5 6 0 -1.116491 -1.447243 -0.424552 6 6 0 -0.462291 -2.065100 0.590131 7 1 0 0.766118 -1.799441 2.370649 8 1 0 0.677196 0.696727 2.290981 9 1 0 -1.446285 -1.993407 -1.309016 10 1 0 -0.306307 -3.140755 0.600063 11 8 0 0.879445 -0.785943 -1.277777 12 16 0 1.609767 0.138443 -0.473840 13 8 0 1.856375 1.527905 -0.607120 14 6 0 -2.439396 0.466463 -1.170526 15 1 0 -2.919636 -0.125199 -1.936661 16 1 0 -2.793770 1.486730 -1.140544 17 6 0 -1.152616 2.074173 0.957874 18 1 0 -1.880039 2.632954 0.387034 19 1 0 -0.689969 2.659496 1.739322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357060 0.000000 3 C 2.472618 1.477358 0.000000 4 C 2.871249 2.520319 1.487876 0.000000 5 C 2.425447 2.809725 2.525885 1.479365 0.000000 6 C 1.447729 2.435883 2.883035 2.476711 1.356211 7 H 1.089953 2.139794 3.468950 3.959711 3.388423 8 H 2.140538 1.090882 2.191592 3.493349 3.897184 9 H 3.425249 3.888241 3.494418 2.195879 1.090567 10 H 2.182053 3.395901 3.968829 3.472366 2.138742 11 O 3.022360 3.081333 3.071344 2.664262 2.269156 12 S 2.904752 2.536436 2.804611 3.113131 3.154252 13 O 3.954193 3.143257 3.097303 3.702143 4.209842 14 C 4.201867 3.778906 2.491834 1.342163 2.443118 15 H 4.853163 4.655003 3.490385 2.135313 2.699186 16 H 4.905004 4.228811 2.781052 2.139976 3.454578 17 C 3.661808 2.445924 1.342743 2.491541 3.783224 18 H 4.583238 3.455762 2.139716 2.779101 4.229620 19 H 4.028638 2.707175 2.136810 3.490783 4.661499 6 7 8 9 10 6 C 0.000000 7 H 2.179405 0.000000 8 H 3.437879 2.499022 0.000000 9 H 2.140127 4.297940 4.970510 0.000000 10 H 1.086951 2.466616 4.307290 2.502107 0.000000 11 O 2.631649 3.788276 3.869787 2.620680 3.236886 12 S 3.206408 3.543763 2.970792 3.818606 3.946865 13 O 4.440642 4.596412 3.237330 4.878510 5.284966 14 C 3.663014 5.286735 4.663497 2.656390 4.549404 15 H 4.023237 5.911073 5.611214 2.460671 4.728429 16 H 4.587649 5.983327 4.944398 3.735700 5.534510 17 C 4.212525 4.547786 2.650045 4.665859 5.295257 18 H 4.911513 5.530189 3.730072 4.946508 5.988132 19 H 4.867677 4.732957 2.454776 5.613723 5.923514 11 12 13 14 15 11 O 0.000000 12 S 1.426245 0.000000 13 O 2.599629 1.417457 0.000000 14 C 3.548906 4.121733 4.460688 0.000000 15 H 3.911998 4.767058 5.225965 1.080582 0.000000 16 H 4.321619 4.653333 4.680821 1.080474 1.802209 17 C 4.160250 3.664371 3.435352 2.961524 4.042021 18 H 4.698426 4.375207 4.021227 2.726272 3.753362 19 H 4.841177 4.067256 3.642822 4.041918 5.122381 16 17 18 19 16 H 0.000000 17 C 2.727973 0.000000 18 H 2.117128 1.080388 0.000000 19 H 3.754329 1.080418 1.801570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2688989 1.0523736 0.9069938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3837027401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000213 -0.000020 0.000094 Rot= 1.000000 0.000055 0.000016 0.000066 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) = 0.108449277695E-02 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.41D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.84D-06 Max=7.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.86D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.02D-08 Max=8.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.86D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.92D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020251 -0.000328638 0.000594457 2 6 -0.003990879 -0.000773367 0.003700061 3 6 -0.001752225 -0.000783752 0.001387438 4 6 -0.002108195 -0.000875135 0.001561358 5 6 -0.005570173 -0.001719551 0.003543961 6 6 -0.000583269 -0.000528791 0.000486130 7 1 0.000135629 -0.000029523 -0.000087565 8 1 -0.000470135 -0.000060231 0.000399774 9 1 -0.000793076 -0.000201400 0.000505466 10 1 0.000111374 -0.000005746 -0.000025885 11 8 0.006757295 0.000648356 -0.004791176 12 16 0.005172187 0.002280975 -0.006033584 13 8 0.001834470 0.001267798 0.000564090 14 6 0.000558077 0.000746697 -0.000440538 15 1 -0.000014824 0.000088480 -0.000015292 16 1 0.000318737 0.000119771 -0.000218085 17 6 0.000217969 0.000081785 -0.000835419 18 1 0.000187276 0.000044538 -0.000214103 19 1 0.000010014 0.000027734 -0.000081086 ------------------------------------------------------------------- Cartesian Forces: Max 0.006757295 RMS 0.002041016 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 = 0.000000376 at pt 34 Maximum DWI gradient std dev = 0.004889701 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 = 0.30665 NET REACTION COORDINATE UP TO THIS POINT = 2.41881 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175435 -1.274282 1.622911 2 6 0 0.109460 0.079394 1.592607 3 6 0 -0.850821 0.786853 0.721526 4 6 0 -1.503925 -0.022666 -0.342395 5 6 0 -1.134978 -1.452891 -0.412473 6 6 0 -0.464405 -2.066940 0.591686 7 1 0 0.771760 -1.801044 2.367730 8 1 0 0.658708 0.694368 2.306889 9 1 0 -1.477940 -2.001966 -1.290167 10 1 0 -0.302009 -3.141846 0.599287 11 8 0 0.896521 -0.784296 -1.289820 12 16 0 1.616303 0.141302 -0.481590 13 8 0 1.861108 1.531185 -0.605631 14 6 0 -2.437564 0.468955 -1.172174 15 1 0 -2.919894 -0.121674 -1.937760 16 1 0 -2.781648 1.492885 -1.149323 17 6 0 -1.151861 2.074563 0.955057 18 1 0 -1.873049 2.635188 0.378055 19 1 0 -0.689260 2.660854 1.735824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355621 0.000000 3 C 2.472645 1.476963 0.000000 4 C 2.872146 2.521440 1.487883 0.000000 5 C 2.427318 2.813693 2.526491 1.478708 0.000000 6 C 1.449527 2.436784 2.882761 2.476321 1.354644 7 H 1.089879 2.139043 3.469866 3.960575 3.389158 8 H 2.139383 1.090901 2.191028 3.494256 3.901661 9 H 3.427710 3.893878 3.495383 2.194670 1.090620 10 H 2.182557 3.395936 3.968730 3.472845 2.137771 11 O 3.040404 3.110276 3.093094 2.690694 2.311654 12 S 2.917002 2.564508 2.819738 3.127632 3.180530 13 O 3.959613 3.163577 3.109651 3.715803 4.233031 14 C 4.204657 3.779299 2.490966 1.342351 2.442820 15 H 4.856742 4.656276 3.489740 2.135406 2.698994 16 H 4.907834 4.227841 2.779686 2.140235 3.454283 17 C 3.663674 2.445015 1.342892 2.491125 3.783300 18 H 4.585838 3.455078 2.139922 2.778397 4.228720 19 H 4.030601 2.705994 2.137003 3.490552 4.662268 6 7 8 9 10 6 C 0.000000 7 H 2.180169 0.000000 8 H 3.439204 2.498713 0.000000 9 H 2.138421 4.299038 4.977378 0.000000 10 H 1.087131 2.465384 4.307600 2.500435 0.000000 11 O 2.652803 3.798291 3.896065 2.668480 3.250114 12 S 3.218322 3.550293 2.999747 3.849900 3.953135 13 O 4.448380 4.596880 3.260184 4.909275 5.288489 14 C 3.665423 5.289951 4.662788 2.653348 4.553741 15 H 4.026361 5.914883 5.611538 2.456443 4.734065 16 H 4.590543 5.987182 4.941566 3.732758 5.539583 17 C 4.213868 4.551516 2.647744 4.665345 5.297145 18 H 4.913240 5.534797 3.727864 4.943913 5.990929 19 H 4.869461 4.737344 2.451571 5.614315 5.925623 11 12 13 14 15 11 O 0.000000 12 S 1.424097 0.000000 13 O 2.599999 1.416718 0.000000 14 C 3.563790 4.125299 4.464065 0.000000 15 H 3.927330 4.771443 5.231107 1.080558 0.000000 16 H 4.328305 4.649152 4.674639 1.080439 1.802095 17 C 4.172340 3.669358 3.436421 2.959074 4.039528 18 H 4.705869 4.374246 4.016265 2.722949 3.749556 19 H 4.851627 4.071939 3.641832 4.039485 5.119903 16 17 18 19 16 H 0.000000 17 C 2.724513 0.000000 18 H 2.112650 1.080437 0.000000 19 H 3.750508 1.080432 1.801541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2651449 1.0447436 0.9020174 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8988467824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000216 -0.000019 0.000094 Rot= 1.000000 0.000059 0.000022 0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106424372234E-03 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=1.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.76D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.79D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069246 -0.000338770 0.000548122 2 6 -0.003678357 -0.000769723 0.003331739 3 6 -0.001787270 -0.000747076 0.001412958 4 6 -0.002108364 -0.000817589 0.001556748 5 6 -0.005020824 -0.001527794 0.003307049 6 6 -0.000580518 -0.000491618 0.000515539 7 1 0.000116182 -0.000024602 -0.000073401 8 1 -0.000446743 -0.000065568 0.000371327 9 1 -0.000727620 -0.000178104 0.000489945 10 1 0.000083578 -0.000008534 -0.000017577 11 8 0.006271932 0.000541072 -0.004498855 12 16 0.004888927 0.002192330 -0.005756931 13 8 0.001780379 0.001214533 0.000576590 14 6 0.000560575 0.000682139 -0.000433465 15 1 0.000002683 0.000086839 -0.000029012 16 1 0.000300680 0.000103998 -0.000201149 17 6 0.000215100 0.000079019 -0.000808519 18 1 0.000178309 0.000037849 -0.000202365 19 1 0.000020598 0.000031598 -0.000088742 ------------------------------------------------------------------- Cartesian Forces: Max 0.006271932 RMS 0.001910393 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 = 0.000000169 at pt 34 Maximum DWI gradient std dev = 0.004677620 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 = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 2.72547 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175175 -1.275419 1.625022 2 6 0 0.096192 0.076542 1.604475 3 6 0 -0.857447 0.783974 0.726728 4 6 0 -1.511503 -0.025700 -0.336469 5 6 0 -1.152902 -1.458243 -0.400415 6 6 0 -0.466659 -2.068788 0.593526 7 1 0 0.776947 -1.802522 2.365104 8 1 0 0.640015 0.691719 2.322745 9 1 0 -1.509254 -2.010328 -1.270927 10 1 0 -0.298565 -3.142991 0.598798 11 8 0 0.913544 -0.782803 -1.301971 12 16 0 1.622935 0.144251 -0.489498 13 8 0 1.866019 1.534540 -0.604017 14 6 0 -2.435620 0.471361 -1.173906 15 1 0 -2.919475 -0.118035 -1.939443 16 1 0 -2.769489 1.498775 -1.158026 17 6 0 -1.151073 2.074972 0.952179 18 1 0 -1.865999 2.637322 0.369013 19 1 0 -0.688079 2.662440 1.731839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354422 0.000000 3 C 2.472719 1.476594 0.000000 4 C 2.873000 2.522380 1.487867 0.000000 5 C 2.428911 2.816982 2.526911 1.478128 0.000000 6 C 1.450989 2.437470 2.882483 2.476044 1.353371 7 H 1.089811 2.138425 3.470659 3.961388 3.389829 8 H 2.138347 1.090916 2.190473 3.495016 3.905443 9 H 3.429856 3.898772 3.496227 2.193619 1.090677 10 H 2.182977 3.395970 3.968598 3.473247 2.136983 11 O 3.058618 3.139103 3.115576 2.717766 2.353555 12 S 2.929618 2.592345 2.835620 3.142769 3.206429 13 O 3.965279 3.183628 3.122738 3.730092 4.255830 14 C 4.207314 3.779598 2.490134 1.342521 2.442749 15 H 4.860227 4.657410 3.489133 2.135518 2.699175 16 H 4.910453 4.226854 2.778335 2.140446 3.454168 17 C 3.665620 2.444358 1.343027 2.490652 3.783269 18 H 4.588409 3.454585 2.140102 2.777599 4.227786 19 H 4.032785 2.705212 2.137187 3.490275 4.662896 6 7 8 9 10 6 C 0.000000 7 H 2.180812 0.000000 8 H 3.440251 2.498356 0.000000 9 H 2.136962 4.300071 4.983462 0.000000 10 H 1.087288 2.464431 4.307891 2.498912 0.000000 11 O 2.674252 3.808664 3.922703 2.716197 3.263834 12 S 3.230617 3.557298 3.028954 3.881165 3.960114 13 O 4.456397 4.597580 3.283195 4.939972 5.292588 14 C 3.667830 5.292987 4.662044 2.650726 4.557743 15 H 4.029599 5.918627 5.611766 2.452837 4.739430 16 H 4.593306 5.990676 4.938808 3.730247 5.544176 17 C 4.215187 4.555060 2.645720 4.664780 5.298942 18 H 4.914878 5.539111 3.725929 4.941388 5.993469 19 H 4.871273 4.741646 2.448825 5.614775 5.927776 11 12 13 14 15 11 O 0.000000 12 S 1.422243 0.000000 13 O 2.600852 1.416019 0.000000 14 C 3.578579 4.128835 4.467574 0.000000 15 H 3.942122 4.775418 5.235964 1.080532 0.000000 16 H 4.334864 4.644895 4.668633 1.080417 1.801994 17 C 4.184580 3.674402 3.437536 2.956666 4.037079 18 H 4.713311 4.373225 4.011343 2.719643 3.745768 19 H 4.861985 4.076322 3.640302 4.037089 5.117469 16 17 18 19 16 H 0.000000 17 C 2.721074 0.000000 18 H 2.108182 1.080482 0.000000 19 H 3.746692 1.080440 1.801505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2614777 1.0370675 0.8969593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4142360673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000215 -0.000020 0.000094 Rot= 1.000000 0.000062 0.000026 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121278060448E-02 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.61D-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=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=6.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.61D-07 Max=3.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.53D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.72D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.55D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123669 -0.000331036 0.000505539 2 6 -0.003356698 -0.000746200 0.002979703 3 6 -0.001770937 -0.000695189 0.001397191 4 6 -0.002060723 -0.000753584 0.001515369 5 6 -0.004516805 -0.001355636 0.003061799 6 6 -0.000595841 -0.000451667 0.000532900 7 1 0.000097914 -0.000020086 -0.000062080 8 1 -0.000415780 -0.000068078 0.000338800 9 1 -0.000658555 -0.000155461 0.000465722 10 1 0.000059469 -0.000009948 -0.000010014 11 8 0.005805234 0.000468037 -0.004198647 12 16 0.004586633 0.002081567 -0.005432318 13 8 0.001703792 0.001142496 0.000571174 14 6 0.000548349 0.000596644 -0.000411659 15 1 0.000016951 0.000080836 -0.000038086 16 1 0.000278535 0.000087002 -0.000182867 17 6 0.000207179 0.000067013 -0.000754878 18 1 0.000166043 0.000030831 -0.000186021 19 1 0.000028909 0.000032458 -0.000091626 ------------------------------------------------------------------- Cartesian Forces: Max 0.005805234 RMS 0.001776129 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 = 0.000000045 at pt 33 Maximum DWI gradient std dev = 0.004720786 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 = 0.30667 NET REACTION COORDINATE UP TO THIS POINT = 3.03214 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174651 -1.276654 1.627122 2 6 0 0.083125 0.073615 1.615931 3 6 0 -0.864465 0.781061 0.732236 4 6 0 -1.519442 -0.028733 -0.330259 5 6 0 -1.170365 -1.463345 -0.388384 6 6 0 -0.469155 -2.070632 0.595637 7 1 0 0.781665 -1.803883 2.362723 8 1 0 0.621348 0.688833 2.338388 9 1 0 -1.540049 -2.018446 -1.251456 10 1 0 -0.295961 -3.144175 0.598620 11 8 0 0.930592 -0.781391 -1.314250 12 16 0 1.629665 0.147275 -0.497536 13 8 0 1.871082 1.537944 -0.602307 14 6 0 -2.433604 0.473602 -1.175681 15 1 0 -2.918450 -0.114448 -1.941588 16 1 0 -2.757419 1.504297 -1.166606 17 6 0 -1.150267 2.075369 0.949323 18 1 0 -1.858988 2.639321 0.360085 19 1 0 -0.686468 2.664157 1.727512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353413 0.000000 3 C 2.472807 1.476253 0.000000 4 C 2.873778 2.523163 1.487837 0.000000 5 C 2.430264 2.819709 2.527197 1.477615 0.000000 6 C 1.452188 2.437992 2.882201 2.475831 1.352327 7 H 1.089746 2.137909 3.471336 3.962121 3.390424 8 H 2.137423 1.090927 2.189948 3.495649 3.908631 9 H 3.431714 3.902988 3.496954 2.192712 1.090732 10 H 2.183329 3.395997 3.968442 3.473572 2.136339 11 O 3.077077 3.167838 3.138725 2.745432 2.395059 12 S 2.942586 2.619915 2.852142 3.158455 3.232055 13 O 3.971170 3.203378 3.136414 3.744882 4.278306 14 C 4.209762 3.779816 2.489352 1.342673 2.442821 15 H 4.863505 4.658407 3.488571 2.135638 2.699586 16 H 4.912803 4.225879 2.777039 2.140617 3.454167 17 C 3.667543 2.443899 1.343146 2.490153 3.783168 18 H 4.590852 3.454243 2.140257 2.776757 4.226852 19 H 4.035046 2.704743 2.137360 3.489975 4.663416 6 7 8 9 10 6 C 0.000000 7 H 2.181353 0.000000 8 H 3.441079 2.497984 0.000000 9 H 2.135717 4.301010 4.988785 0.000000 10 H 1.087428 2.463680 4.308154 2.497559 0.000000 11 O 2.696128 3.819398 3.949551 2.763750 3.278148 12 S 3.243330 3.564717 3.058178 3.912266 3.967775 13 O 4.464706 4.598483 3.306132 4.970424 5.297219 14 C 3.670116 5.295772 4.661302 2.648487 4.561356 15 H 4.032767 5.922173 5.611918 2.449791 4.744401 16 H 4.595842 5.993775 4.936196 3.728123 5.548251 17 C 4.216436 4.558361 2.643975 4.664190 5.300610 18 H 4.916378 5.543074 3.724266 4.938985 5.995729 19 H 4.873048 4.745766 2.446520 5.615124 5.929892 11 12 13 14 15 11 O 0.000000 12 S 1.420614 0.000000 13 O 2.602056 1.415351 0.000000 14 C 3.593330 4.132375 4.471230 0.000000 15 H 3.956449 4.779031 5.240580 1.080506 0.000000 16 H 4.341381 4.640654 4.662894 1.080403 1.801906 17 C 4.197000 3.679534 3.438740 2.954361 4.034741 18 H 4.720850 4.372243 4.006576 2.716450 3.742112 19 H 4.872268 4.080442 3.638334 4.034792 5.115143 16 17 18 19 16 H 0.000000 17 C 2.717759 0.000000 18 H 2.103864 1.080522 0.000000 19 H 3.742998 1.080444 1.801465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2579219 1.0293358 0.8918268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9303973299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000213 -0.000024 0.000094 Rot= 1.000000 0.000064 0.000029 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223436384044E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-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=1.65D-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=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=6.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.51D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.32D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.66D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.38D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181582 -0.000312373 0.000468837 2 6 -0.003039010 -0.000708136 0.002650201 3 6 -0.001714951 -0.000634643 0.001348976 4 6 -0.001977995 -0.000687010 0.001446717 5 6 -0.004061286 -0.001202301 0.002817796 6 6 -0.000624817 -0.000411523 0.000544121 7 1 0.000080610 -0.000016144 -0.000052516 8 1 -0.000380680 -0.000068202 0.000304853 9 1 -0.000590631 -0.000134530 0.000436382 10 1 0.000038053 -0.000010610 -0.000002679 11 8 0.005370760 0.000421582 -0.003909174 12 16 0.004286448 0.001957415 -0.005080340 13 8 0.001612650 0.001061349 0.000551037 14 6 0.000521623 0.000500037 -0.000378440 15 1 0.000027100 0.000071755 -0.000042539 16 1 0.000254389 0.000070009 -0.000164612 17 6 0.000193061 0.000048448 -0.000681562 18 1 0.000151785 0.000024134 -0.000166900 19 1 0.000034471 0.000030743 -0.000090160 ------------------------------------------------------------------- Cartesian Forces: Max 0.005370760 RMS 0.001643616 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 = 0.000000028 at pt 71 Maximum DWI gradient std dev = 0.004894454 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 = 0.30667 NET REACTION COORDINATE UP TO THIS POINT = 3.33881 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173808 -1.277944 1.629239 2 6 0 0.070292 0.070646 1.626978 3 6 0 -0.871781 0.778151 0.737966 4 6 0 -1.527658 -0.031747 -0.323837 5 6 0 -1.187448 -1.468236 -0.376388 6 6 0 -0.471990 -2.072467 0.598026 7 1 0 0.785873 -1.805140 2.360577 8 1 0 0.602905 0.685761 2.353680 9 1 0 -1.570218 -2.026295 -1.231877 10 1 0 -0.294231 -3.145392 0.598806 11 8 0 0.947744 -0.779995 -1.326697 12 16 0 1.636506 0.150361 -0.505678 13 8 0 1.876273 1.541375 -0.600533 14 6 0 -2.431567 0.475614 -1.177455 15 1 0 -2.916934 -0.111062 -1.944048 16 1 0 -2.745546 1.509376 -1.175031 17 6 0 -1.149473 2.075722 0.946569 18 1 0 -1.852110 2.641163 0.351433 19 1 0 -0.684499 2.665907 1.722998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352560 0.000000 3 C 2.472883 1.475943 0.000000 4 C 2.874456 2.523809 1.487796 0.000000 5 C 2.431413 2.821976 2.527387 1.477160 0.000000 6 C 1.453176 2.438390 2.881916 2.475641 1.351465 7 H 1.089685 2.137474 3.471898 3.962755 3.390941 8 H 2.136604 1.090934 2.189467 3.496172 3.911309 9 H 3.433313 3.906596 3.497573 2.191932 1.090781 10 H 2.183624 3.396015 3.968265 3.473816 2.135813 11 O 3.095883 3.196516 3.162488 2.773666 2.436351 12 S 2.955911 2.647188 2.869195 3.174613 3.257497 13 O 3.977289 3.222796 3.150538 3.760056 4.300510 14 C 4.211944 3.779966 2.488634 1.342807 2.442968 15 H 4.866486 4.659267 3.488059 2.135758 2.700111 16 H 4.914846 4.224943 2.775832 2.140758 3.454225 17 C 3.669359 2.443587 1.343249 2.489655 3.783027 18 H 4.593096 3.454012 2.140389 2.775915 4.225950 19 H 4.037257 2.704498 2.137518 3.489670 4.663853 6 7 8 9 10 6 C 0.000000 7 H 2.181804 0.000000 8 H 3.441735 2.497622 0.000000 9 H 2.134662 4.301837 4.993389 0.000000 10 H 1.087552 2.463075 4.308384 2.496382 0.000000 11 O 2.718582 3.830551 3.976497 2.811119 3.293201 12 S 3.256514 3.572531 3.087217 3.943131 3.976131 13 O 4.473336 4.599599 3.328800 5.000517 5.302385 14 C 3.672191 5.298248 4.660590 2.646589 4.564537 15 H 4.035716 5.925410 5.612011 2.447233 4.748878 16 H 4.598085 5.996454 4.933788 3.726338 5.551784 17 C 4.217575 4.561368 2.642496 4.663604 5.302114 18 H 4.917707 5.546640 3.722860 4.936749 5.997699 19 H 4.874721 4.749606 2.444616 5.615385 5.931890 11 12 13 14 15 11 O 0.000000 12 S 1.419165 0.000000 13 O 2.603505 1.414711 0.000000 14 C 3.608126 4.135976 4.475061 0.000000 15 H 3.970432 4.782371 5.245037 1.080479 0.000000 16 H 4.347944 4.636522 4.657497 1.080394 1.801827 17 C 4.209654 3.684796 3.440086 2.952217 4.032569 18 H 4.728597 4.371404 4.002076 2.713460 3.738693 19 H 4.882531 4.084365 3.636059 4.032649 5.112979 16 17 18 19 16 H 0.000000 17 C 2.714661 0.000000 18 H 2.099824 1.080559 0.000000 19 H 3.739526 1.080446 1.801422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2544951 1.0215334 0.8866213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4472979315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000213 -0.000031 0.000098 Rot= 1.000000 0.000066 0.000030 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317357110544E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.86D-05 Max=7.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.00D-06 Max=6.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.41D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.14D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.60D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.22D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240993 -0.000288569 0.000439352 2 6 -0.002732841 -0.000660278 0.002345036 3 6 -0.001630202 -0.000570663 0.001276822 4 6 -0.001870893 -0.000620580 0.001359059 5 6 -0.003651325 -0.001065588 0.002580498 6 6 -0.000662910 -0.000373390 0.000553422 7 1 0.000064144 -0.000012895 -0.000043921 8 1 -0.000343760 -0.000066383 0.000271093 9 1 -0.000526325 -0.000115691 0.000404416 10 1 0.000018632 -0.000011009 0.000004746 11 8 0.004973387 0.000395027 -0.003638922 12 16 0.004000168 0.001825978 -0.004717134 13 8 0.001513034 0.000977339 0.000519562 14 6 0.000481657 0.000400644 -0.000336943 15 1 0.000033005 0.000060905 -0.000043018 16 1 0.000229577 0.000053858 -0.000147036 17 6 0.000172029 0.000026055 -0.000595455 18 1 0.000136387 0.000018097 -0.000146441 19 1 0.000037228 0.000027142 -0.000085137 ------------------------------------------------------------------- Cartesian Forces: Max 0.004973387 RMS 0.001516057 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005116969 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 = 0.30667 NET REACTION COORDINATE UP TO THIS POINT = 3.64549 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172591 -1.279264 1.631407 2 6 0 0.057734 0.067666 1.637612 3 6 0 -0.879304 0.775274 0.743838 4 6 0 -1.536072 -0.034727 -0.317273 5 6 0 -1.204208 -1.472939 -0.364442 6 6 0 -0.475258 -2.074291 0.600714 7 1 0 0.789506 -1.806307 2.358683 8 1 0 0.584860 0.682557 2.368496 9 1 0 -1.599689 -2.033863 -1.212296 10 1 0 -0.293444 -3.146649 0.599431 11 8 0 0.965080 -0.778561 -1.339359 12 16 0 1.643478 0.153494 -0.513896 13 8 0 1.881570 1.544821 -0.598725 14 6 0 -2.429569 0.477346 -1.179182 15 1 0 -2.915073 -0.107999 -1.946671 16 1 0 -2.733969 1.513959 -1.183271 17 6 0 -1.148729 2.076005 0.943993 18 1 0 -1.845457 2.642833 0.343199 19 1 0 -0.682268 2.667595 1.718459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351833 0.000000 3 C 2.472931 1.475663 0.000000 4 C 2.875023 2.524338 1.487751 0.000000 5 C 2.432385 2.823860 2.527510 1.476758 0.000000 6 C 1.453996 2.438693 2.881624 2.475449 1.350747 7 H 1.089629 2.137104 3.472350 3.963276 3.391378 8 H 2.135886 1.090937 2.189038 3.496599 3.913550 9 H 3.434682 3.909661 3.498094 2.191269 1.090824 10 H 2.183870 3.396022 3.968068 3.473979 2.135380 11 O 3.115155 3.225172 3.186826 2.802448 2.477586 12 S 2.969617 2.674124 2.886681 3.191180 3.282824 13 O 3.983661 3.241847 3.164981 3.775509 4.322475 14 C 4.213826 3.780059 2.487989 1.342923 2.443138 15 H 4.869103 4.659992 3.487601 2.135872 2.700661 16 H 4.916563 4.224068 2.774740 2.140872 3.454303 17 C 3.671002 2.443376 1.343337 2.489180 3.782867 18 H 4.595088 3.453856 2.140500 2.775116 4.225107 19 H 4.039314 2.704398 2.137660 3.489374 4.664217 6 7 8 9 10 6 C 0.000000 7 H 2.182178 0.000000 8 H 3.442255 2.497283 0.000000 9 H 2.133772 4.302549 4.997325 0.000000 10 H 1.087662 2.462573 4.308576 2.495380 0.000000 11 O 2.741783 3.842214 4.003452 2.858316 3.309174 12 S 3.270233 3.580754 3.115889 3.973717 3.985236 13 O 4.482328 4.600971 3.351024 5.030170 5.308122 14 C 3.673992 5.300379 4.659926 2.644990 4.567257 15 H 4.038337 5.928257 5.612056 2.445096 4.752785 16 H 4.599990 5.998707 4.931623 3.724845 5.554768 17 C 4.218573 4.564039 2.641257 4.663042 5.303428 18 H 4.918843 5.549780 3.721687 4.934719 5.999374 19 H 4.876238 4.753084 2.443059 5.615576 5.933704 11 12 13 14 15 11 O 0.000000 12 S 1.417865 0.000000 13 O 2.605110 1.414098 0.000000 14 C 3.623065 4.139710 4.479102 0.000000 15 H 3.984228 4.785562 5.249434 1.080455 0.000000 16 H 4.354650 4.632598 4.652510 1.080389 1.801756 17 C 4.222610 3.690244 3.441634 2.950277 4.030605 18 H 4.736672 4.370822 3.997947 2.710749 3.735593 19 H 4.892852 4.088179 3.633625 4.030704 5.111019 16 17 18 19 16 H 0.000000 17 C 2.711850 0.000000 18 H 2.096168 1.080591 0.000000 19 H 3.736360 1.080445 1.801378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2512089 1.0136429 0.8813393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9645564941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000217 -0.000040 0.000104 Rot= 1.000000 0.000067 0.000031 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.403432600768E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.72D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.33D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.97D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.07D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299958 -0.000263960 0.000417580 2 6 -0.002442428 -0.000606508 0.002064164 3 6 -0.001526142 -0.000507165 0.001188433 4 6 -0.001748121 -0.000556254 0.001259451 5 6 -0.003281952 -0.000943086 0.002352833 6 6 -0.000705862 -0.000338946 0.000563351 7 1 0.000048521 -0.000010416 -0.000035786 8 1 -0.000306544 -0.000063020 0.000238482 9 1 -0.000466738 -0.000098982 0.000371421 10 1 0.000000832 -0.000011472 0.000012365 11 8 0.004612935 0.000382745 -0.003390261 12 16 0.003733484 0.001691707 -0.004355176 13 8 0.001409631 0.000894348 0.000480028 14 6 0.000430593 0.000304918 -0.000290000 15 1 0.000035048 0.000049441 -0.000040450 16 1 0.000204920 0.000039111 -0.000130368 17 6 0.000143982 0.000002284 -0.000502805 18 1 0.000120391 0.000012851 -0.000125751 19 1 0.000037409 0.000022405 -0.000077510 ------------------------------------------------------------------- Cartesian Forces: Max 0.004612935 RMS 0.001395325 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 = 0.000000088 at pt 69 Maximum DWI gradient std dev = 0.005335341 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 = 0.30667 NET REACTION COORDINATE UP TO THIS POINT = 3.95216 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170944 -1.280599 1.633666 2 6 0 0.045492 0.064702 1.647816 3 6 0 -0.886950 0.772453 0.749773 4 6 0 -1.544613 -0.037656 -0.310634 5 6 0 -1.220677 -1.477470 -0.352566 6 6 0 -0.479047 -2.076111 0.603733 7 1 0 0.792488 -1.807406 2.357083 8 1 0 0.567374 0.679272 2.382718 9 1 0 -1.628398 -2.041139 -1.192811 10 1 0 -0.293692 -3.147959 0.600585 11 8 0 0.982671 -0.777040 -1.352281 12 16 0 1.650601 0.156663 -0.522169 13 8 0 1.886954 1.548272 -0.596914 14 6 0 -2.427676 0.478763 -1.180817 15 1 0 -2.913026 -0.105352 -1.949308 16 1 0 -2.722785 1.518011 -1.191286 17 6 0 -1.148083 2.076192 0.941664 18 1 0 -1.839130 2.644318 0.335510 19 1 0 -0.679891 2.669141 1.714042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351211 0.000000 3 C 2.472938 1.475412 0.000000 4 C 2.875473 2.524765 1.487703 0.000000 5 C 2.433205 2.825422 2.527584 1.476401 0.000000 6 C 1.454678 2.438920 2.881324 2.475238 1.350147 7 H 1.089576 2.136785 3.472697 3.963681 3.391739 8 H 2.135259 1.090935 2.188664 3.496945 3.915412 9 H 3.435844 3.912242 3.498525 2.190709 1.090858 10 H 2.184074 3.396017 3.967851 3.474063 2.135025 11 O 3.135020 3.253832 3.211704 2.831763 2.518884 12 S 2.983745 2.700680 2.904514 3.208099 3.308081 13 O 3.990324 3.260488 3.179623 3.791144 4.344214 14 C 4.215387 3.780102 2.487422 1.343022 2.443296 15 H 4.871321 4.660585 3.487200 2.135975 2.701173 16 H 4.917950 4.223265 2.773781 2.140966 3.454372 17 C 3.672429 2.443228 1.343409 2.488742 3.782699 18 H 4.596800 3.453747 2.140594 2.774387 4.224343 19 H 4.041141 2.704380 2.137783 3.489098 4.664516 6 7 8 9 10 6 C 0.000000 7 H 2.182484 0.000000 8 H 3.442662 2.496978 0.000000 9 H 2.133027 4.303147 5.000647 0.000000 10 H 1.087761 2.462145 4.308728 2.494546 0.000000 11 O 2.765899 3.854505 4.030327 2.905350 3.326265 12 S 3.284561 3.589432 3.144022 4.003990 3.995169 13 O 4.491733 4.602665 3.372634 5.059315 5.314490 14 C 3.675481 5.302147 4.659326 2.643652 4.569507 15 H 4.040565 5.930668 5.612065 2.443323 4.756082 16 H 4.601540 6.000538 4.929720 3.723605 5.557208 17 C 4.219411 4.566350 2.640230 4.662521 5.304533 18 H 4.919779 5.552478 3.720716 4.932919 6.000760 19 H 4.877555 4.756140 2.441798 5.615710 5.935284 11 12 13 14 15 11 O 0.000000 12 S 1.416693 0.000000 13 O 2.606796 1.413515 0.000000 14 C 3.638256 4.143659 4.483394 0.000000 15 H 3.998007 4.788744 5.253879 1.080432 0.000000 16 H 4.361603 4.628984 4.647998 1.080386 1.801692 17 C 4.235945 3.695948 3.443453 2.948569 4.028880 18 H 4.745197 4.370614 3.994300 2.708369 3.732872 19 H 4.903327 4.091990 3.631193 4.028985 5.109289 16 17 18 19 16 H 0.000000 17 C 2.709378 0.000000 18 H 2.092970 1.080618 0.000000 19 H 3.733557 1.080445 1.801333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2480701 1.0056479 0.8759748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4816252248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000225 -0.000051 0.000115 Rot= 1.000000 0.000067 0.000031 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.482142984436E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.76D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=7.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.82D-08 Max=7.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.50D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000356650 -0.000241440 0.000403260 2 6 -0.002170138 -0.000549878 0.001806991 3 6 -0.001410620 -0.000446876 0.001090471 4 6 -0.001616597 -0.000495427 0.001153764 5 6 -0.002948053 -0.000832785 0.002136247 6 6 -0.000749804 -0.000309221 0.000574938 7 1 0.000033834 -0.000008728 -0.000027850 8 1 -0.000270051 -0.000058471 0.000207615 9 1 -0.000412216 -0.000084295 0.000338366 10 1 -0.000015464 -0.000012172 0.000020140 11 8 0.004286380 0.000380079 -0.003162099 12 16 0.003488257 0.001557945 -0.004003867 13 8 0.001306044 0.000814671 0.000435417 14 6 0.000371173 0.000217416 -0.000240135 15 1 0.000033903 0.000038272 -0.000035805 16 1 0.000180926 0.000026128 -0.000114642 17 6 0.000109501 -0.000020842 -0.000408909 18 1 0.000104175 0.000008408 -0.000105665 19 1 0.000035402 0.000017217 -0.000068237 ------------------------------------------------------------------- Cartesian Forces: Max 0.004286380 RMS 0.001282450 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 = 0.000000095 at pt 69 Maximum DWI gradient std dev = 0.005512213 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30667 NET REACTION COORDINATE UP TO THIS POINT = 4.25883 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168813 -1.281945 1.636062 2 6 0 0.033612 0.061777 1.657569 3 6 0 -0.894643 0.769707 0.755704 4 6 0 -1.553212 -0.040520 -0.303981 5 6 0 -1.236869 -1.481838 -0.340787 6 6 0 -0.483435 -2.077938 0.607125 7 1 0 0.794734 -1.808460 2.355835 8 1 0 0.550604 0.675961 2.396231 9 1 0 -1.656282 -2.048112 -1.173524 10 1 0 -0.295073 -3.149345 0.602364 11 8 0 1.000576 -0.775392 -1.365501 12 16 0 1.657901 0.159854 -0.530479 13 8 0 1.892407 1.551720 -0.595129 14 6 0 -2.425957 0.479845 -1.182313 15 1 0 -2.910955 -0.103181 -1.951824 16 1 0 -2.712090 1.521515 -1.199028 17 6 0 -1.147592 2.076262 0.939641 18 1 0 -1.833234 2.645607 0.328475 19 1 0 -0.677491 2.670483 1.709880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350678 0.000000 3 C 2.472902 1.475189 0.000000 4 C 2.875808 2.525105 1.487654 0.000000 5 C 2.433892 2.826711 2.527621 1.476084 0.000000 6 C 1.455247 2.439088 2.881015 2.474997 1.349642 7 H 1.089527 2.136508 3.472947 3.963973 3.392028 8 H 2.134717 1.090928 2.188345 3.497218 3.916940 9 H 3.436823 3.914391 3.498874 2.190240 1.090883 10 H 2.184240 3.395997 3.967615 3.474071 2.134734 11 O 3.155599 3.282503 3.237082 2.861589 2.560325 12 S 2.998344 2.726810 2.922613 3.225321 3.333291 13 O 3.997330 3.278674 3.194361 3.806874 4.365722 14 C 4.216630 3.780104 2.486936 1.343104 2.443420 15 H 4.873128 4.661052 3.486855 2.136066 2.701611 16 H 4.919016 4.222542 2.772960 2.141042 3.454415 17 C 3.673620 2.443116 1.343467 2.488352 3.782532 18 H 4.598221 3.453662 2.140672 2.773750 4.223667 19 H 4.042693 2.704394 2.137885 3.488848 4.664751 6 7 8 9 10 6 C 0.000000 7 H 2.182732 0.000000 8 H 3.442977 2.496713 0.000000 9 H 2.132410 4.303636 5.003406 0.000000 10 H 1.087849 2.461770 4.308839 2.493869 0.000000 11 O 2.791087 3.867550 4.057035 2.952213 3.344675 12 S 3.299572 3.598628 3.171452 4.033910 4.006026 13 O 4.501606 4.604768 3.393468 5.087880 5.321567 14 C 3.676647 5.303553 4.658793 2.642545 4.571297 15 H 4.042368 5.932624 5.612044 2.441867 4.758764 16 H 4.602733 6.001966 4.928085 3.722582 5.559129 17 C 4.220077 4.568293 2.639388 4.662049 5.305424 18 H 4.920516 5.554738 3.719920 4.931359 6.001868 19 H 4.878650 4.758743 2.440781 5.615798 5.936601 11 12 13 14 15 11 O 0.000000 12 S 1.415635 0.000000 13 O 2.608503 1.412963 0.000000 14 C 3.653807 4.147912 4.487980 0.000000 15 H 4.011947 4.792062 5.258479 1.080412 0.000000 16 H 4.368911 4.625786 4.644028 1.080383 1.801634 17 C 4.249735 3.701982 3.445615 2.947109 4.027405 18 H 4.754289 4.370903 3.991245 2.706348 3.730559 19 H 4.914054 4.095915 3.628921 4.027506 5.107802 16 17 18 19 16 H 0.000000 17 C 2.707269 0.000000 18 H 2.090271 1.080640 0.000000 19 H 3.731148 1.080444 1.801289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2450811 0.9975352 0.8705203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9979441273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000237 -0.000063 0.000129 Rot= 1.000000 0.000068 0.000029 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554015335831E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.48D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.18D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.67D-08 Max=7.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.46D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.80D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409392 -0.000222610 0.000395507 2 6 -0.001917368 -0.000492722 0.001572921 3 6 -0.001289928 -0.000391529 0.000988455 4 6 -0.001481680 -0.000439050 0.001046706 5 6 -0.002645175 -0.000733124 0.001931407 6 6 -0.000791284 -0.000284599 0.000588036 7 1 0.000020215 -0.000007792 -0.000020035 8 1 -0.000235008 -0.000053069 0.000178875 9 1 -0.000362742 -0.000071500 0.000305840 10 1 -0.000030212 -0.000013150 0.000027888 11 8 0.003989256 0.000383220 -0.002951617 12 16 0.003264074 0.001427271 -0.003669990 13 8 0.001205001 0.000739542 0.000388290 14 6 0.000306433 0.000140929 -0.000189557 15 1 0.000030358 0.000028044 -0.000029950 16 1 0.000157929 0.000015109 -0.000099842 17 6 0.000069798 -0.000041819 -0.000317985 18 1 0.000088042 0.000004726 -0.000086783 19 1 0.000031682 0.000012125 -0.000058167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989256 RMS 0.001177891 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 = 0.000000095 at pt 69 Maximum DWI gradient std dev = 0.005619805 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 4.56549 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166150 -1.283308 1.638642 2 6 0 0.022139 0.058912 1.666845 3 6 0 -0.902315 0.767051 0.761569 4 6 0 -1.561808 -0.043309 -0.297373 5 6 0 -1.252772 -1.486045 -0.329140 6 6 0 -0.488490 -2.079785 0.610930 7 1 0 0.796161 -1.809501 2.355005 8 1 0 0.534696 0.672674 2.408926 9 1 0 -1.683267 -2.054767 -1.154543 10 1 0 -0.297685 -3.150834 0.604865 11 8 0 1.018837 -0.773584 -1.379044 12 16 0 1.665398 0.163054 -0.538811 13 8 0 1.897915 1.555158 -0.593397 14 6 0 -2.424479 0.480588 -1.183625 15 1 0 -2.909016 -0.101512 -1.954103 16 1 0 -2.701980 1.524471 -1.206434 17 6 0 -1.147318 2.076202 0.937973 18 1 0 -1.827882 2.646685 0.322180 19 1 0 -0.675195 2.671577 1.706081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350219 0.000000 3 C 2.472822 1.474992 0.000000 4 C 2.876038 2.525369 1.487607 0.000000 5 C 2.434463 2.827764 2.527630 1.475805 0.000000 6 C 1.455720 2.439206 2.880698 2.474724 1.349217 7 H 1.089480 2.136268 3.473108 3.964159 3.392254 8 H 2.134252 1.090917 2.188079 3.497429 3.918178 9 H 3.437641 3.916156 3.499147 2.189853 1.090898 10 H 2.184374 3.395963 3.967362 3.474011 2.134498 11 O 3.177000 3.311178 3.262914 2.891892 2.601944 12 S 3.013472 2.752465 2.940910 3.242797 3.358454 13 O 4.004735 3.296359 3.209101 3.822618 4.386979 14 C 4.217568 3.780070 2.486528 1.343172 2.443499 15 H 4.874537 4.661402 3.486564 2.136144 2.701959 16 H 4.919783 4.221898 2.772277 2.141103 3.454426 17 C 3.674568 2.443019 1.343511 2.488014 3.782368 18 H 4.599357 3.453588 2.140738 2.773213 4.223083 19 H 4.043950 2.704410 2.137968 3.488627 4.664927 6 7 8 9 10 6 C 0.000000 7 H 2.182929 0.000000 8 H 3.443215 2.496491 0.000000 9 H 2.131903 4.304026 5.005657 0.000000 10 H 1.087929 2.461435 4.308910 2.493334 0.000000 11 O 2.817480 3.881473 4.083475 2.998866 3.364587 12 S 3.315338 3.608424 3.198023 4.063424 4.017903 13 O 4.512000 4.607371 3.413369 5.115790 5.329433 14 C 3.677498 5.304614 4.658329 2.641641 4.572655 15 H 4.043749 5.934136 5.611999 2.440689 4.760855 16 H 4.603587 6.003017 4.926709 3.721749 5.560569 17 C 4.220574 4.569878 2.638705 4.661628 5.306105 18 H 4.921063 5.556579 3.719274 4.930038 6.002720 19 H 4.879514 4.760888 2.439967 5.615844 5.937648 11 12 13 14 15 11 O 0.000000 12 S 1.414681 0.000000 13 O 2.610183 1.412444 0.000000 14 C 3.669817 4.152554 4.492900 0.000000 15 H 4.026214 4.795655 5.263331 1.080395 0.000000 16 H 4.376681 4.623112 4.640667 1.080379 1.801581 17 C 4.264045 3.708423 3.448192 2.945896 4.026180 18 H 4.764054 4.371811 3.988894 2.704690 3.728659 19 H 4.925127 4.100074 3.626966 4.026267 5.106557 16 17 18 19 16 H 0.000000 17 C 2.705525 0.000000 18 H 2.088079 1.080657 0.000000 19 H 3.729136 1.080445 1.801246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2422409 0.9892969 0.8649689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5130686232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000255 -0.000077 0.000147 Rot= 1.000000 0.000068 0.000027 0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.619595897308E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.83D-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=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.33D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.12D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.54D-08 Max=7.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.42D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000456709 -0.000208013 0.000392989 2 6 -0.001685031 -0.000436852 0.001361495 3 6 -0.001168980 -0.000342052 0.000886768 4 6 -0.001347471 -0.000387713 0.000941895 5 6 -0.002369756 -0.000643017 0.001738641 6 6 -0.000827285 -0.000264856 0.000601651 7 1 0.000007806 -0.000007524 -0.000012385 8 1 -0.000201989 -0.000047138 0.000152530 9 1 -0.000318134 -0.000060410 0.000274253 10 1 -0.000043272 -0.000014338 0.000035356 11 8 0.003716568 0.000389128 -0.002755396 12 16 0.003059328 0.001301627 -0.003358103 13 8 0.001108501 0.000669542 0.000340722 14 6 0.000239426 0.000076765 -0.000140195 15 1 0.000025203 0.000019142 -0.000023594 16 1 0.000136168 0.000006120 -0.000085974 17 6 0.000026591 -0.000059655 -0.000233147 18 1 0.000072299 0.000001738 -0.000069515 19 1 0.000026738 0.000007505 -0.000047993 ------------------------------------------------------------------- Cartesian Forces: Max 0.003716568 RMS 0.001081699 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.005640374 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 = 0.30665 NET REACTION COORDINATE UP TO THIS POINT = 4.87214 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162915 -1.284700 1.641455 2 6 0 0.011118 0.056127 1.675622 3 6 0 -0.909904 0.764495 0.767315 4 6 0 -1.570342 -0.046013 -0.290860 5 6 0 -1.268365 -1.490091 -0.317667 6 6 0 -0.494259 -2.081669 0.615186 7 1 0 0.796693 -1.810560 2.354665 8 1 0 0.519777 0.669463 2.420709 9 1 0 -1.709272 -2.061090 -1.135980 10 1 0 -0.301602 -3.152454 0.608174 11 8 0 1.037475 -0.771590 -1.392916 12 16 0 1.673111 0.166252 -0.547155 13 8 0 1.903465 1.558580 -0.591742 14 6 0 -2.423304 0.480999 -1.184712 15 1 0 -2.907345 -0.100345 -1.956052 16 1 0 -2.692550 1.526892 -1.213436 17 6 0 -1.147322 2.076002 0.936695 18 1 0 -1.823183 2.647540 0.316694 19 1 0 -0.673129 2.672402 1.702732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349824 0.000000 3 C 2.472703 1.474818 0.000000 4 C 2.876173 2.525570 1.487560 0.000000 5 C 2.434935 2.828616 2.527615 1.475557 0.000000 6 C 1.456114 2.439283 2.880373 2.474423 1.348858 7 H 1.089437 2.136059 3.473192 3.964251 3.392422 8 H 2.133855 1.090903 2.187860 3.497587 3.919162 9 H 3.438316 3.917583 3.499350 2.189535 1.090906 10 H 2.184480 3.395914 3.967095 3.473894 2.134306 11 O 3.199303 3.339828 3.289139 2.922618 2.643728 12 S 3.029186 2.777605 2.959341 3.260480 3.383551 13 O 4.012596 3.313501 3.223764 3.838305 4.407949 14 C 4.218228 3.780006 2.486194 1.343227 2.443532 15 H 4.875577 4.661649 3.486323 2.136210 2.702213 16 H 4.920278 4.221330 2.771724 2.141151 3.454401 17 C 3.675286 2.442928 1.343543 2.487727 3.782208 18 H 4.600227 3.453515 2.140793 2.772774 4.222585 19 H 4.044920 2.704408 2.138031 3.488435 4.665046 6 7 8 9 10 6 C 0.000000 7 H 2.183082 0.000000 8 H 3.443387 2.496309 0.000000 9 H 2.131493 4.304328 5.007457 0.000000 10 H 1.088001 2.461131 4.308944 2.492927 0.000000 11 O 2.845169 3.896382 4.109547 3.045233 3.386148 12 S 3.331918 3.618903 3.223604 4.092467 4.030891 13 O 4.522960 4.610571 3.432198 5.142964 5.338161 14 C 3.678059 5.305358 4.657930 2.640915 4.573625 15 H 4.044736 5.935235 5.611935 2.439757 4.762407 16 H 4.604134 6.003728 4.925570 3.721081 5.561580 17 C 4.220911 4.571127 2.638157 4.661255 5.306592 18 H 4.921438 5.558033 3.718754 4.928938 6.003340 19 H 4.880157 4.762598 2.439320 5.615854 5.938437 11 12 13 14 15 11 O 0.000000 12 S 1.413822 0.000000 13 O 2.611802 1.411959 0.000000 14 C 3.686369 4.157663 4.498191 0.000000 15 H 4.040952 4.799651 5.268517 1.080381 0.000000 16 H 4.385011 4.621068 4.637981 1.080375 1.801531 17 C 4.278926 3.715347 3.451253 2.944916 4.025190 18 H 4.774576 4.373454 3.987354 2.703380 3.727151 19 H 4.936626 4.104585 3.625472 4.025256 5.105540 16 17 18 19 16 H 0.000000 17 C 2.704129 0.000000 18 H 2.086373 1.080668 0.000000 19 H 3.727504 1.080446 1.801205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2395458 0.9809314 0.8593159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0267620322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000277 -0.000090 0.000167 Rot= 1.000000 0.000067 0.000025 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679429375862E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.18D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.06D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.42D-08 Max=7.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.58D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000497344 -0.000197340 0.000394126 2 6 -0.001473782 -0.000383720 0.001172389 3 6 -0.001051502 -0.000298722 0.000788745 4 6 -0.001217099 -0.000341620 0.000841945 5 6 -0.002119044 -0.000561750 0.001558257 6 6 -0.000855317 -0.000249296 0.000614188 7 1 -0.000003273 -0.000007786 -0.000005013 8 1 -0.000171479 -0.000041006 0.000128747 9 1 -0.000278153 -0.000050905 0.000243922 10 1 -0.000054482 -0.000015587 0.000042256 11 8 0.003463423 0.000395428 -0.002570137 12 16 0.002871921 0.001182506 -0.003070856 13 8 0.001017900 0.000604781 0.000294276 14 6 0.000173022 0.000025064 -0.000093671 15 1 0.000019138 0.000011735 -0.000017257 16 1 0.000115842 -0.000000891 -0.000073090 17 6 -0.000018076 -0.000073837 -0.000156501 18 1 0.000057266 -0.000000627 -0.000054113 19 1 0.000021038 0.000003573 -0.000038214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463423 RMS 0.000993629 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 = 0.000000081 at pt 69 Maximum DWI gradient std dev = 0.005565550 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 = 0.30665 NET REACTION COORDINATE UP TO THIS POINT = 5.17879 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159080 -1.286132 1.644543 2 6 0 0.000583 0.053434 1.683885 3 6 0 -0.917361 0.762043 0.772900 4 6 0 -1.578762 -0.048624 -0.284488 5 6 0 -1.283611 -1.493971 -0.306416 6 6 0 -0.500770 -2.083605 0.619918 7 1 0 0.796270 -1.811670 2.354882 8 1 0 0.505950 0.666371 2.431511 9 1 0 -1.734218 -2.067065 -1.117953 10 1 0 -0.306871 -3.154228 0.612353 11 8 0 1.056484 -0.769395 -1.407101 12 16 0 1.681056 0.169435 -0.555505 13 8 0 1.909049 1.561979 -0.590186 14 6 0 -2.422486 0.481098 -1.185542 15 1 0 -2.906061 -0.099658 -1.957600 16 1 0 -2.683883 1.528802 -1.219965 17 6 0 -1.147662 2.075658 0.935829 18 1 0 -1.819233 2.648162 0.312059 19 1 0 -0.671410 2.672948 1.699895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349484 0.000000 3 C 2.472551 1.474667 0.000000 4 C 2.876227 2.525716 1.487516 0.000000 5 C 2.435322 2.829295 2.527580 1.475338 0.000000 6 C 1.456441 2.439327 2.880046 2.474099 1.348555 7 H 1.089396 2.135876 3.473211 3.964263 3.392542 8 H 2.133520 1.090886 2.187683 3.497699 3.919930 9 H 3.438869 3.918718 3.499491 2.189278 1.090907 10 H 2.184561 3.395851 3.966819 3.473731 2.134153 11 O 3.222558 3.368408 3.315686 2.953691 2.685621 12 S 3.045538 2.802198 2.977855 3.278325 3.408550 13 O 4.020963 3.330068 3.238286 3.853870 4.428592 14 C 4.218645 3.779917 2.485926 1.343269 2.443522 15 H 4.876294 4.661806 3.486128 2.136266 2.702381 16 H 4.920539 4.220831 2.771287 2.141187 3.454344 17 C 3.675797 2.442835 1.343565 2.487487 3.782050 18 H 4.600859 3.453441 2.140839 2.772426 4.222163 19 H 4.045627 2.704383 2.138076 3.488268 4.665113 6 7 8 9 10 6 C 0.000000 7 H 2.183200 0.000000 8 H 3.443505 2.496166 0.000000 9 H 2.131165 4.304553 5.008865 0.000000 10 H 1.088066 2.460852 4.308944 2.492629 0.000000 11 O 2.874194 3.912360 4.135149 3.091209 3.409451 12 S 3.349355 3.630149 3.248090 4.120969 4.045057 13 O 4.534519 4.614457 3.449849 5.169323 5.347804 14 C 3.678366 5.305825 4.657589 2.640345 4.574259 15 H 4.045377 5.935970 5.611855 2.439040 4.763491 16 H 4.604415 6.004145 4.924643 3.720556 5.562225 17 C 4.221106 4.572078 2.637724 4.660925 5.306908 18 H 4.921660 5.559144 3.718340 4.928035 6.003761 19 H 4.880601 4.763916 2.438810 5.615831 5.938991 11 12 13 14 15 11 O 0.000000 12 S 1.413050 0.000000 13 O 2.613336 1.411510 0.000000 14 C 3.703519 4.163308 4.503881 0.000000 15 H 4.056274 4.804157 5.274101 1.080369 0.000000 16 H 4.393982 4.619749 4.636028 1.080369 1.801486 17 C 4.294404 3.722823 3.454863 2.944148 4.024413 18 H 4.785912 4.375932 3.986719 2.702385 3.725997 19 H 4.948613 4.109563 3.624569 4.024452 5.104731 16 17 18 19 16 H 0.000000 17 C 2.703049 0.000000 18 H 2.085109 1.080675 0.000000 19 H 3.726218 1.080448 1.801166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2369899 0.9724442 0.8535597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5390425636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000303 -0.000103 0.000190 Rot= 1.000000 0.000067 0.000022 0.000066 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) = -0.734042464569E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.30D-08 Max=7.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530355 -0.000189731 0.000397273 2 6 -0.001284063 -0.000334475 0.001005259 3 6 -0.000940258 -0.000261362 0.000696803 4 6 -0.001092880 -0.000300766 0.000748645 5 6 -0.001890939 -0.000488840 0.001390593 6 6 -0.000873545 -0.000236893 0.000623858 7 1 -0.000012933 -0.000008414 0.000001926 8 1 -0.000143876 -0.000034992 0.000107618 9 1 -0.000242530 -0.000042838 0.000215153 10 1 -0.000063686 -0.000016715 0.000048296 11 8 0.003225475 0.000400368 -0.002393136 12 16 0.002699725 0.001070932 -0.002809291 13 8 0.000934018 0.000545134 0.000250026 14 6 0.000109715 -0.000014875 -0.000051301 15 1 0.000012784 0.000005832 -0.000011327 16 1 0.000097114 -0.000006065 -0.000061256 17 6 -0.000062053 -0.000084264 -0.000089264 18 1 0.000043271 -0.000002446 -0.000040692 19 1 0.000015017 0.000000411 -0.000029182 ------------------------------------------------------------------- Cartesian Forces: Max 0.003225475 RMS 0.000913220 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 = 0.000000072 at pt 69 Maximum DWI gradient std dev = 0.005399257 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 = 0.30664 NET REACTION COORDINATE UP TO THIS POINT = 5.48543 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154628 -1.287620 1.647942 2 6 0 -0.009445 0.050844 1.691630 3 6 0 -0.924645 0.759699 0.778293 4 6 0 -1.587023 -0.051137 -0.278294 5 6 0 -1.298471 -1.497683 -0.295431 6 6 0 -0.508023 -2.085605 0.625141 7 1 0 0.794849 -1.812860 2.355713 8 1 0 0.493277 0.663435 2.441294 9 1 0 -1.758032 -2.072683 -1.100568 10 1 0 -0.313497 -3.156174 0.617438 11 8 0 1.075834 -0.766992 -1.421566 12 16 0 1.689243 0.172594 -0.563861 13 8 0 1.914662 1.565346 -0.588748 14 6 0 -2.422065 0.480912 -1.186087 15 1 0 -2.905254 -0.099409 -1.958700 16 1 0 -2.676048 1.530239 -1.225959 17 6 0 -1.148386 2.075170 0.935388 18 1 0 -1.816110 2.648545 0.308290 19 1 0 -0.670138 2.673224 1.697610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349191 0.000000 3 C 2.472375 1.474534 0.000000 4 C 2.876217 2.525817 1.487473 0.000000 5 C 2.435636 2.829830 2.527529 1.475145 0.000000 6 C 1.456712 2.439343 2.879719 2.473761 1.348299 7 H 1.089357 2.135717 3.473179 3.964211 3.392622 8 H 2.133239 1.090867 2.187542 3.497773 3.920517 9 H 3.439317 3.919604 3.499577 2.189070 1.090902 10 H 2.184622 3.395777 3.966539 3.473536 2.134032 11 O 3.246776 3.396863 3.342467 2.985017 2.727529 12 S 3.062572 2.826236 2.996412 3.296289 3.433412 13 O 4.029879 3.346047 3.252620 3.869263 4.448866 14 C 4.218860 3.779809 2.485715 1.343302 2.443476 15 H 4.876740 4.661888 3.485973 2.136312 2.702478 16 H 4.920607 4.220393 2.770952 2.141214 3.454261 17 C 3.676131 2.442741 1.343578 2.487289 3.781893 18 H 4.601291 3.453364 2.140877 2.772156 4.221805 19 H 4.046108 2.704335 2.138106 3.488125 4.665134 6 7 8 9 10 6 C 0.000000 7 H 2.183288 0.000000 8 H 3.443579 2.496058 0.000000 9 H 2.130906 4.304717 5.009942 0.000000 10 H 1.088125 2.460594 4.308915 2.492424 0.000000 11 O 2.904540 3.929456 4.160190 3.136664 3.434525 12 S 3.367666 3.642236 3.271424 4.148859 4.060435 13 O 4.546688 4.619102 3.466257 5.194795 5.358388 14 C 3.678466 5.306060 4.657298 2.639906 4.574621 15 H 4.045729 5.936399 5.611764 2.438508 4.764190 16 H 4.604480 6.004316 4.923893 3.720151 5.562574 17 C 4.221180 4.572774 2.637386 4.660629 5.307079 18 H 4.921754 5.559962 3.718015 4.927296 6.004014 19 H 4.880873 4.764896 2.438412 5.615776 5.939347 11 12 13 14 15 11 O 0.000000 12 S 1.412357 0.000000 13 O 2.614770 1.411095 0.000000 14 C 3.721292 4.169542 4.509991 0.000000 15 H 4.072253 4.809259 5.280130 1.080359 0.000000 16 H 4.403652 4.619236 4.634856 1.080363 1.801443 17 C 4.310484 3.730909 3.459071 2.943564 4.023819 18 H 4.798087 4.379324 3.987061 2.701662 3.725149 19 H 4.961126 4.115104 3.624365 4.023827 5.104100 16 17 18 19 16 H 0.000000 17 C 2.702244 0.000000 18 H 2.084232 1.080678 0.000000 19 H 3.725231 1.080450 1.801130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2345654 0.9638468 0.8477024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0501826832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000331 -0.000114 0.000213 Rot= 1.000000 0.000065 0.000020 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783930725743E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-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=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=7.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.92D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.19D-08 Max=7.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.31D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000555135 -0.000184024 0.000400882 2 6 -0.001116015 -0.000289992 0.000859613 3 6 -0.000837207 -0.000229471 0.000612560 4 6 -0.000976590 -0.000264906 0.000663065 5 6 -0.001683834 -0.000423935 0.001235972 6 6 -0.000880848 -0.000226504 0.000628980 7 1 -0.000021126 -0.000009232 0.000008274 8 1 -0.000119487 -0.000029379 0.000089166 9 1 -0.000210958 -0.000036066 0.000188231 10 1 -0.000070770 -0.000017541 0.000053214 11 8 0.002999234 0.000402736 -0.002222525 12 16 0.002540807 0.000967552 -0.002573133 13 8 0.000857215 0.000490334 0.000208599 14 6 0.000051610 -0.000044315 -0.000013995 15 1 0.000006616 0.000001322 -0.000006038 16 1 0.000080127 -0.000009623 -0.000050559 17 6 -0.000103296 -0.000091161 -0.000031948 18 1 0.000030611 -0.000003797 -0.000029256 19 1 0.000009043 -0.000001996 -0.000021102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999234 RMS 0.000839876 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 = 0.000000063 at pt 68 Maximum DWI gradient std dev = 0.005159702 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 = 0.30664 NET REACTION COORDINATE UP TO THIS POINT = 5.79207 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149561 -1.289175 1.651680 2 6 0 -0.018965 0.048362 1.698872 3 6 0 -0.931732 0.757459 0.783476 4 6 0 -1.595089 -0.053551 -0.272303 5 6 0 -1.312907 -1.501227 -0.284755 6 6 0 -0.515992 -2.087677 0.630849 7 1 0 0.792412 -1.814153 2.357200 8 1 0 0.481771 0.660678 2.450059 9 1 0 -1.780656 -2.077937 -1.083919 10 1 0 -0.321439 -3.158297 0.623428 11 8 0 1.095472 -0.764381 -1.436260 12 16 0 1.697681 0.175720 -0.572227 13 8 0 1.920301 1.568674 -0.587446 14 6 0 -2.422069 0.480473 -1.186332 15 1 0 -2.904984 -0.099548 -1.959330 16 1 0 -2.669093 1.531245 -1.231372 17 6 0 -1.149529 2.074544 0.935368 18 1 0 -1.813859 2.648692 0.305380 19 1 0 -0.669392 2.673244 1.695898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348938 0.000000 3 C 2.472182 1.474419 0.000000 4 C 2.876158 2.525883 1.487431 0.000000 5 C 2.435890 2.830245 2.527464 1.474973 0.000000 6 C 1.456935 2.439338 2.879398 2.473419 1.348083 7 H 1.089320 2.135578 3.473106 3.964110 3.392671 8 H 2.133002 1.090848 2.187431 3.497818 3.920957 9 H 3.439678 3.920284 3.499616 2.188902 1.090893 10 H 2.184664 3.395693 3.966260 3.473322 2.133937 11 O 3.271930 3.425138 3.369389 3.016487 2.769332 12 S 3.080317 2.849733 3.014989 3.314341 3.458096 13 O 4.039370 3.361450 3.266740 3.884443 4.468730 14 C 4.218916 3.779687 2.485553 1.343327 2.443403 15 H 4.876972 4.661912 3.485853 2.136352 2.702520 16 H 4.920525 4.220006 2.770701 2.141233 3.454158 17 C 3.676322 2.442647 1.343584 2.487124 3.781736 18 H 4.601558 3.453285 2.140908 2.771948 4.221497 19 H 4.046407 2.704269 2.138122 3.488000 4.665115 6 7 8 9 10 6 C 0.000000 7 H 2.183352 0.000000 8 H 3.443618 2.495979 0.000000 9 H 2.130704 4.304830 5.010747 0.000000 10 H 1.088179 2.460356 4.308862 2.492293 0.000000 11 O 2.936132 3.947683 4.184602 3.181460 3.461327 12 S 3.386842 3.655222 3.293604 4.176078 4.077021 13 O 4.559459 4.624564 3.481417 5.219324 5.369904 14 C 3.678406 5.306112 4.657049 2.639577 4.574771 15 H 4.045858 5.936585 5.611663 2.438131 4.764587 16 H 4.604379 6.004295 4.923288 3.719847 5.562694 17 C 4.221158 4.573260 2.637128 4.660359 5.307133 18 H 4.921745 5.560540 3.717764 4.926690 6.004131 19 H 4.881007 4.765599 2.438106 5.615694 5.939540 11 12 13 14 15 11 O 0.000000 12 S 1.411736 0.000000 13 O 2.616099 1.410714 0.000000 14 C 3.739682 4.176403 4.516528 0.000000 15 H 4.088918 4.815013 5.286625 1.080350 0.000000 16 H 4.414049 4.619592 4.634499 1.080357 1.801403 17 C 4.327141 3.739650 3.463917 2.943133 4.023379 18 H 4.811090 4.383685 3.988424 2.701166 3.724552 19 H 4.974176 4.121293 3.624948 4.023353 5.103620 16 17 18 19 16 H 0.000000 17 C 2.701668 0.000000 18 H 2.083679 1.080678 0.000000 19 H 3.724496 1.080453 1.801096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2322637 0.9551554 0.8417495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5606575034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000361 -0.000125 0.000237 Rot= 1.000000 0.000064 0.000017 0.000061 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) = -0.829549064747E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.90D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.08D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=2.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571472 -0.000179065 0.000403609 2 6 -0.000969440 -0.000250805 0.000734683 3 6 -0.000743634 -0.000202403 0.000537016 4 6 -0.000869403 -0.000233634 0.000585733 5 6 -0.001496336 -0.000366712 0.001094694 6 6 -0.000876850 -0.000217019 0.000628189 7 1 -0.000027848 -0.000010071 0.000013884 8 1 -0.000098485 -0.000024392 0.000073342 9 1 -0.000183135 -0.000030435 0.000163420 10 1 -0.000075725 -0.000017928 0.000056833 11 8 0.002782177 0.000401770 -0.002057411 12 16 0.002393610 0.000872739 -0.002361043 13 8 0.000787459 0.000440020 0.000170264 14 6 0.000000234 -0.000064820 0.000017701 15 1 0.000001001 -0.000001968 -0.000001528 16 1 0.000064968 -0.000011832 -0.000041051 17 6 -0.000140080 -0.000094951 0.000015481 18 1 0.000019541 -0.000004763 -0.000019743 19 1 0.000003416 -0.000003730 -0.000014071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782177 RMS 0.000772932 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 = 0.000000056 at pt 68 Maximum DWI gradient std dev = 0.004872923 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 = 0.30664 NET REACTION COORDINATE UP TO THIS POINT = 6.09871 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143893 -1.290805 1.655772 2 6 0 -0.027998 0.045987 1.705641 3 6 0 -0.938609 0.755319 0.788445 4 6 0 -1.602938 -0.055868 -0.266533 5 6 0 -1.326890 -1.504602 -0.274422 6 6 0 -0.524626 -2.089820 0.637021 7 1 0 0.788966 -1.815567 2.359368 8 1 0 0.471392 0.658110 2.457850 9 1 0 -1.802057 -2.082831 -1.068078 10 1 0 -0.330612 -3.160593 0.630287 11 8 0 1.115328 -0.761569 -1.451120 12 16 0 1.706374 0.178804 -0.580610 13 8 0 1.925968 1.571955 -0.586296 14 6 0 -2.422508 0.479817 -1.186274 15 1 0 -2.905278 -0.100017 -1.959492 16 1 0 -2.663042 1.531868 -1.236173 17 6 0 -1.151110 2.073789 0.935759 18 1 0 -1.812493 2.648610 0.303292 19 1 0 -0.669227 2.673032 1.694759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348721 0.000000 3 C 2.471981 1.474318 0.000000 4 C 2.876064 2.525921 1.487392 0.000000 5 C 2.436095 2.830564 2.527388 1.474820 0.000000 6 C 1.457119 2.439316 2.879085 2.473081 1.347900 7 H 1.089285 2.135457 3.473006 3.963976 3.392697 8 H 2.132805 1.090827 2.187343 3.497839 3.921282 9 H 3.439969 3.920799 3.499616 2.188767 1.090882 10 H 2.184692 3.395603 3.965986 3.473099 2.133864 11 O 3.297961 3.453184 3.396359 3.047988 2.810897 12 S 3.098790 2.872739 3.033581 3.332455 3.482570 13 O 4.049451 3.376319 3.280641 3.899389 4.488156 14 C 4.218856 3.779558 2.485432 1.343345 2.443312 15 H 4.877043 4.661893 3.485763 2.136386 2.702522 16 H 4.920336 4.219664 2.770519 2.141244 3.454043 17 C 3.676404 2.442555 1.343585 2.486985 3.781576 18 H 4.601699 3.453208 2.140933 2.771789 4.221223 19 H 4.046565 2.704192 2.138129 3.487890 4.665063 6 7 8 9 10 6 C 0.000000 7 H 2.183396 0.000000 8 H 3.443631 2.495923 0.000000 9 H 2.130549 4.304906 5.011337 0.000000 10 H 1.088228 2.460136 4.308792 2.492221 0.000000 11 O 2.968844 3.967019 4.208347 3.225460 3.489744 12 S 3.406852 3.669145 3.314687 4.202583 4.094771 13 O 4.572801 4.630876 3.495387 5.242876 5.382308 14 C 3.678233 5.306028 4.656832 2.639336 4.574769 15 H 4.045824 5.936590 5.611557 2.437881 4.764764 16 H 4.604161 6.004131 4.922798 3.719623 5.562651 17 C 4.221063 4.573581 2.636934 4.660106 5.307098 18 H 4.921655 5.560927 3.717572 4.926184 6.004143 19 H 4.881033 4.766083 2.437874 5.615586 5.939607 11 12 13 14 15 11 O 0.000000 12 S 1.411178 0.000000 13 O 2.617325 1.410363 0.000000 14 C 3.758652 4.183910 4.523492 0.000000 15 H 4.106259 4.821451 5.293590 1.080343 0.000000 16 H 4.425170 4.620859 4.634971 1.080350 1.801365 17 C 4.344328 3.749074 3.469423 2.942826 4.023061 18 H 4.824874 4.389037 3.990819 2.700849 3.724154 19 H 4.987752 4.128190 3.626378 4.023001 5.103261 16 17 18 19 16 H 0.000000 17 C 2.701279 0.000000 18 H 2.083387 1.080676 0.000000 19 H 3.723965 1.080455 1.801065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2300750 0.9463890 0.8357096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0710647547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000391 -0.000134 0.000261 Rot= 1.000000 0.000062 0.000014 0.000058 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) = -0.871306365246E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.97D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.98D-08 Max=7.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=2.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000579549 -0.000173871 0.000404446 2 6 -0.000843669 -0.000217126 0.000629380 3 6 -0.000660223 -0.000179422 0.000470594 4 6 -0.000772095 -0.000206500 0.000516778 5 6 -0.001327232 -0.000316778 0.000966824 6 6 -0.000861894 -0.000207535 0.000620674 7 1 -0.000033150 -0.000010793 0.000018652 8 1 -0.000080897 -0.000020164 0.000060049 9 1 -0.000158720 -0.000025778 0.000140912 10 1 -0.000078599 -0.000017813 0.000059051 11 8 0.002572861 0.000397187 -0.001897711 12 16 0.002256804 0.000786437 -0.002171036 13 8 0.000724469 0.000393892 0.000135032 14 6 -0.000043413 -0.000078026 0.000043624 15 1 -0.000003824 -0.000004245 0.000002153 16 1 0.000051694 -0.000012973 -0.000032751 17 6 -0.000171129 -0.000096175 0.000053472 18 1 0.000010208 -0.000005417 -0.000012026 19 1 -0.000001641 -0.000004901 -0.000008115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002572861 RMS 0.000711722 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 68 Maximum DWI gradient std dev = 0.004569485 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30664 NET REACTION COORDINATE UP TO THIS POINT = 6.40535 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137651 -1.292512 1.660224 2 6 0 -0.036591 0.043714 1.711987 3 6 0 -0.945282 0.753271 0.793206 4 6 0 -1.610557 -0.058090 -0.260989 5 6 0 -1.340396 -1.507812 -0.264456 6 6 0 -0.533854 -2.092031 0.643617 7 1 0 0.784538 -1.817109 2.362225 8 1 0 0.462047 0.655729 2.464754 9 1 0 -1.822227 -2.087374 -1.053090 10 1 0 -0.340890 -3.163045 0.637945 11 8 0 1.135319 -0.758567 -1.466078 12 16 0 1.715328 0.181842 -0.589021 13 8 0 1.931667 1.575182 -0.585312 14 6 0 -2.423377 0.478979 -1.185918 15 1 0 -2.906135 -0.100761 -1.959205 16 1 0 -2.657892 1.532156 -1.240355 17 6 0 -1.153131 2.072918 0.936539 18 1 0 -1.811987 2.648315 0.301969 19 1 0 -0.669671 2.672612 1.694181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348532 0.000000 3 C 2.471779 1.474229 0.000000 4 C 2.875950 2.525939 1.487355 0.000000 5 C 2.436262 2.830807 2.527304 1.474684 0.000000 6 C 1.457271 2.439281 2.878784 2.472755 1.347746 7 H 1.089252 2.135350 3.472888 3.963821 3.392707 8 H 2.132638 1.090807 2.187273 3.497842 3.921518 9 H 3.440203 3.921184 3.499587 2.188657 1.090869 10 H 2.184708 3.395507 3.965719 3.472878 2.133807 11 O 3.324786 3.480966 3.423291 3.079406 2.852092 12 S 3.117994 2.895331 3.052201 3.350625 3.506811 13 O 4.060122 3.390725 3.294342 3.914092 4.507128 14 C 4.218716 3.779426 2.485343 1.343359 2.443211 15 H 4.877003 4.661846 3.485696 2.136417 2.702499 16 H 4.920078 4.219361 2.770390 2.141250 3.453923 17 C 3.676405 2.442468 1.343582 2.486867 3.781413 18 H 4.601745 3.453133 2.140953 2.771664 4.220975 19 H 4.046620 2.704111 2.138127 3.487792 4.664985 6 7 8 9 10 6 C 0.000000 7 H 2.183427 0.000000 8 H 3.443624 2.495885 0.000000 9 H 2.130432 4.304955 5.011761 0.000000 10 H 1.088273 2.459934 4.308709 2.492192 0.000000 11 O 3.002512 3.987412 4.231426 3.268542 3.519605 12 S 3.427640 3.684023 3.334790 4.228356 4.113605 13 O 4.586667 4.638051 3.508287 5.265440 5.395523 14 C 3.677987 5.305851 4.656642 2.639166 4.574666 15 H 4.045683 5.936469 5.611447 2.437731 4.764792 16 H 4.603870 6.003872 4.922395 3.719463 5.562501 17 C 4.220913 4.573778 2.636790 4.659865 5.306995 18 H 4.921506 5.561169 3.717427 4.925752 6.004074 19 H 4.880979 4.766403 2.437701 5.615456 5.939581 11 12 13 14 15 11 O 0.000000 12 S 1.410676 0.000000 13 O 2.618454 1.410040 0.000000 14 C 3.778139 4.192071 4.530872 0.000000 15 H 4.124225 4.828580 5.301009 1.080336 0.000000 16 H 4.436983 4.623055 4.636269 1.080344 1.801330 17 C 4.361981 3.759197 3.475594 2.942616 4.022839 18 H 4.839364 4.395373 3.994224 2.700671 3.723907 19 H 5.001821 4.135840 3.628691 4.022745 5.102998 16 17 18 19 16 H 0.000000 17 C 2.701036 0.000000 18 H 2.083297 1.080672 0.000000 19 H 3.723595 1.080458 1.801036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2279895 0.9375670 0.8295929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5820287735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000420 -0.000142 0.000283 Rot= 1.000000 0.000060 0.000012 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909564564080E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.59D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.88D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.22D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000579890 -0.000167803 0.000402732 2 6 -0.000737619 -0.000188801 0.000542267 3 6 -0.000587134 -0.000159848 0.000413294 4 6 -0.000684933 -0.000182981 0.000455991 5 6 -0.001175319 -0.000273617 0.000852151 6 6 -0.000836934 -0.000197453 0.000606263 7 1 -0.000037115 -0.000011301 0.000022523 8 1 -0.000066612 -0.000016739 0.000049158 9 1 -0.000137380 -0.000021942 0.000120804 10 1 -0.000079533 -0.000017207 0.000059864 11 8 0.002370759 0.000389033 -0.001744021 12 16 0.002129350 0.000708384 -0.002000750 13 8 0.000667746 0.000351640 0.000102764 14 6 -0.000078907 -0.000085525 0.000063969 15 1 -0.000007716 -0.000005708 0.000005008 16 1 0.000040277 -0.000013326 -0.000025627 17 6 -0.000195719 -0.000095359 0.000082759 18 1 0.000002669 -0.000005822 -0.000005951 19 1 -0.000005989 -0.000005624 -0.000003197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002370759 RMS 0.000655635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 68 Maximum DWI gradient std dev = 0.004274589 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30665 NET REACTION COORDINATE UP TO THIS POINT = 6.71200 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130870 -1.294294 1.665033 2 6 0 -0.044808 0.041532 1.717978 3 6 0 -0.951771 0.751305 0.797782 4 6 0 -1.617948 -0.060224 -0.255665 5 6 0 -1.353416 -1.510865 -0.254869 6 6 0 -0.543589 -2.094298 0.650587 7 1 0 0.779178 -1.818778 2.365758 8 1 0 0.453595 0.653521 2.470892 9 1 0 -1.841181 -2.091583 -1.038973 10 1 0 -0.352117 -3.165627 0.646302 11 8 0 1.155359 -0.755390 -1.481069 12 16 0 1.724550 0.184829 -0.597476 13 8 0 1.937407 1.578348 -0.584511 14 6 0 -2.424660 0.477992 -1.185277 15 1 0 -2.907524 -0.101724 -1.958506 16 1 0 -2.653620 1.532159 -1.243924 17 6 0 -1.155582 2.071944 0.937680 18 1 0 -1.812284 2.647830 0.301333 19 1 0 -0.670729 2.672013 1.694136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348368 0.000000 3 C 2.471581 1.474151 0.000000 4 C 2.875825 2.525943 1.487320 0.000000 5 C 2.436398 2.830992 2.527214 1.474563 0.000000 6 C 1.457396 2.439237 2.878495 2.472447 1.347614 7 H 1.089221 2.135257 3.472760 3.963657 3.392706 8 H 2.132497 1.090787 2.187216 3.497833 3.921687 9 H 3.440393 3.921468 3.499534 2.188567 1.090856 10 H 2.184715 3.395408 3.965462 3.472665 2.133764 11 O 3.352306 3.508474 3.450115 3.110644 2.892795 12 S 3.137925 2.917618 3.070886 3.368854 3.530812 13 O 4.071375 3.404767 3.307882 3.928562 4.525640 14 C 4.218530 3.779296 2.485281 1.343369 2.443107 15 H 4.876894 4.661781 3.485649 2.136445 2.702463 16 H 4.919782 4.219091 2.770304 2.141251 3.453802 17 C 3.676351 2.442387 1.343576 2.486763 3.781247 18 H 4.601724 3.453063 2.140969 2.771564 4.220742 19 H 4.046603 2.704029 2.138119 3.487702 4.664885 6 7 8 9 10 6 C 0.000000 7 H 2.183446 0.000000 8 H 3.443602 2.495860 0.000000 9 H 2.130343 4.304985 5.012060 0.000000 10 H 1.088314 2.459748 4.308618 2.492195 0.000000 11 O 3.036948 4.008788 4.253881 3.310606 3.550695 12 S 3.449135 3.699855 3.354085 4.253400 4.133411 13 O 4.600993 4.646078 3.520297 5.287028 5.409447 14 C 3.677702 5.305617 4.656472 2.639047 4.574503 15 H 4.045479 5.936270 5.611335 2.437657 4.764728 16 H 4.603540 6.003555 4.922058 3.719350 5.562289 17 C 4.220725 4.573884 2.636686 4.659631 5.306845 18 H 4.921315 5.561304 3.717319 4.925372 6.003946 19 H 4.880868 4.766603 2.437574 5.615309 5.939487 11 12 13 14 15 11 O 0.000000 12 S 1.410222 0.000000 13 O 2.619495 1.409742 0.000000 14 C 3.798060 4.200880 4.538648 0.000000 15 H 4.142734 4.836386 5.308847 1.080330 0.000000 16 H 4.449432 4.626183 4.638371 1.080337 1.801296 17 C 4.380024 3.770022 3.482424 2.942479 4.022688 18 H 4.854459 4.402662 3.998586 2.700594 3.723771 19 H 5.016335 4.144266 3.631901 4.022564 5.102809 16 17 18 19 16 H 0.000000 17 C 2.700904 0.000000 18 H 2.083360 1.080666 0.000000 19 H 3.723348 1.080459 1.801009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2259968 0.9287073 0.8234102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0941162531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000448 -0.000148 0.000304 Rot= 1.000000 0.000058 0.000010 0.000052 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) = -0.944641711374E-02 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.01D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=5.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.79D-08 Max=7.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.19D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.15D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000573366 -0.000160563 0.000398221 2 6 -0.000649764 -0.000165402 0.000471635 3 6 -0.000524087 -0.000143056 0.000364731 4 6 -0.000607796 -0.000162595 0.000402964 5 6 -0.001039362 -0.000236597 0.000750134 6 6 -0.000803360 -0.000186489 0.000585353 7 1 -0.000039867 -0.000011549 0.000025497 8 1 -0.000055375 -0.000014074 0.000040489 9 1 -0.000118779 -0.000018789 0.000103092 10 1 -0.000078734 -0.000016187 0.000059368 11 8 0.002176108 0.000377652 -0.001597306 12 16 0.002010330 0.000638092 -0.001847791 13 8 0.000616707 0.000312977 0.000073267 14 6 -0.000106318 -0.000088722 0.000079176 15 1 -0.000010648 -0.000006551 0.000007098 16 1 0.000030646 -0.000013120 -0.000019617 17 6 -0.000213648 -0.000092994 0.000104278 18 1 -0.000003127 -0.000006029 -0.000001337 19 1 -0.000009560 -0.000006004 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002176108 RMS 0.000604139 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 = 0.000000042 at pt 68 Maximum DWI gradient std dev = 0.004005322 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30665 NET REACTION COORDINATE UP TO THIS POINT = 7.01865 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123591 -1.296145 1.670191 2 6 0 -0.052736 0.039428 1.723695 3 6 0 -0.958108 0.749410 0.802204 4 6 0 -1.625120 -0.062278 -0.250545 5 6 0 -1.365949 -1.513767 -0.245663 6 6 0 -0.553735 -2.096606 0.657869 7 1 0 0.772946 -1.820567 2.369945 8 1 0 0.445861 0.651459 2.476417 9 1 0 -1.858954 -2.095481 -1.025724 10 1 0 -0.364113 -3.168308 0.655240 11 8 0 1.175363 -0.752055 -1.496036 12 16 0 1.734047 0.187762 -0.605990 13 8 0 1.943195 1.581448 -0.583908 14 6 0 -2.426326 0.476886 -1.184371 15 1 0 -2.909395 -0.102857 -1.957443 16 1 0 -2.650183 1.531919 -1.246904 17 6 0 -1.158437 2.070882 0.939149 18 1 0 -1.813301 2.647181 0.301295 19 1 0 -0.672387 2.671260 1.694592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348224 0.000000 3 C 2.471390 1.474082 0.000000 4 C 2.875699 2.525937 1.487287 0.000000 5 C 2.436511 2.831133 2.527119 1.474454 0.000000 6 C 1.457500 2.439186 2.878221 2.472160 1.347502 7 H 1.089190 2.135174 3.472627 3.963492 3.392699 8 H 2.132375 1.090767 2.187169 3.497814 3.921808 9 H 3.440549 3.921678 3.499464 2.188491 1.090843 10 H 2.184713 3.395308 3.965216 3.472465 2.133731 11 O 3.380421 3.535723 3.476780 3.141615 2.932900 12 S 3.158567 2.939733 3.089686 3.387162 3.554576 13 O 4.083193 3.418567 3.321318 3.942822 4.543699 14 C 4.218322 3.779173 2.485240 1.343376 2.443005 15 H 4.876748 4.661708 3.485618 2.136471 2.702422 16 H 4.919473 4.218853 2.770250 2.141249 3.453685 17 C 3.676260 2.442313 1.343567 2.486671 3.781078 18 H 4.601657 3.452997 2.140981 2.771481 4.220519 19 H 4.046539 2.703952 2.138106 3.487619 4.664769 6 7 8 9 10 6 C 0.000000 7 H 2.183457 0.000000 8 H 3.443570 2.495843 0.000000 9 H 2.130277 4.305002 5.012269 0.000000 10 H 1.088351 2.459577 4.308522 2.492218 0.000000 11 O 3.071954 4.031063 4.275793 3.351576 3.582771 12 S 3.471257 3.716624 3.372784 4.277736 4.154055 13 O 4.615708 4.654937 3.531640 5.307669 5.423960 14 C 3.677405 5.305355 4.656319 2.638968 4.574312 15 H 4.045247 5.936030 5.611225 2.437637 4.764616 16 H 4.603200 6.003213 4.921770 3.719273 5.562050 17 C 4.220514 4.573925 2.636612 4.659401 5.306662 18 H 4.921094 5.561363 3.717240 4.925028 6.003777 19 H 4.880719 4.766717 2.437482 5.615147 5.939346 11 12 13 14 15 11 O 0.000000 12 S 1.409810 0.000000 13 O 2.620454 1.409465 0.000000 14 C 3.818323 4.210323 4.546793 0.000000 15 H 4.161682 4.844836 5.317059 1.080323 0.000000 16 H 4.462444 4.630227 4.641244 1.080332 1.801263 17 C 4.398377 3.781542 3.489896 2.942397 4.022591 18 H 4.870042 4.410849 4.003828 2.700590 3.723712 19 H 5.031239 4.153476 3.636003 4.022438 5.102675 16 17 18 19 16 H 0.000000 17 C 2.700854 0.000000 18 H 2.083531 1.080660 0.000000 19 H 3.723194 1.080460 1.800984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2240867 0.9198260 0.8171724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6077825721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000473 -0.000152 0.000323 Rot= 1.000000 0.000056 0.000009 0.000049 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) = -0.976817884896E-02 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.40D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.71D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.16D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000561037 -0.000152191 0.000390999 2 6 -0.000578269 -0.000146279 0.000415550 3 6 -0.000470418 -0.000128542 0.000324240 4 6 -0.000540169 -0.000144870 0.000357097 5 6 -0.000918072 -0.000205009 0.000659978 6 6 -0.000762866 -0.000174628 0.000558833 7 1 -0.000041563 -0.000011530 0.000027634 8 1 -0.000046843 -0.000012061 0.000033842 9 1 -0.000102594 -0.000016190 0.000087678 10 1 -0.000076460 -0.000014877 0.000057719 11 8 0.001989642 0.000363566 -0.001458681 12 16 0.001898927 0.000574932 -0.001709911 13 8 0.000570734 0.000277655 0.000046355 14 6 -0.000126168 -0.000088810 0.000089879 15 1 -0.000012647 -0.000006938 0.000008498 16 1 0.000022656 -0.000012557 -0.000014612 17 6 -0.000225179 -0.000089468 0.000119078 18 1 -0.000007317 -0.000006073 0.000002003 19 1 -0.000012357 -0.000006130 0.000003823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001989642 RMS 0.000556805 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.003769628 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 = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 7.32531 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115858 -1.298057 1.675682 2 6 0 -0.060470 0.037387 1.729227 3 6 0 -0.964332 0.747574 0.806511 4 6 0 -1.632093 -0.064259 -0.245608 5 6 0 -1.377999 -1.516528 -0.236833 6 6 0 -0.564191 -2.098939 0.665398 7 1 0 0.765910 -1.822463 2.374755 8 1 0 0.438641 0.649515 2.481500 9 1 0 -1.875591 -2.099090 -1.013322 10 1 0 -0.376689 -3.171051 0.664628 11 8 0 1.195249 -0.748576 -1.510931 12 16 0 1.743825 0.190638 -0.614580 13 8 0 1.949044 1.584476 -0.583520 14 6 0 -2.428340 0.475686 -1.183225 15 1 0 -2.911680 -0.104118 -1.956072 16 1 0 -2.647527 1.531476 -1.249326 17 6 0 -1.161664 2.069748 0.940911 18 1 0 -1.814933 2.646399 0.301753 19 1 0 -0.674614 2.670379 1.695508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348098 0.000000 3 C 2.471209 1.474021 0.000000 4 C 2.875578 2.525927 1.487257 0.000000 5 C 2.436606 2.831241 2.527023 1.474357 0.000000 6 C 1.457585 2.439130 2.877962 2.471897 1.347407 7 H 1.089161 2.135100 3.472494 3.963332 3.392688 8 H 2.132268 1.090746 2.187130 3.497790 3.921895 9 H 3.440678 3.921833 3.499383 2.188427 1.090831 10 H 2.184706 3.395208 3.964981 3.472280 2.133705 11 O 3.409035 3.562751 3.503255 3.172254 2.972319 12 S 3.179905 2.961823 3.108665 3.405575 3.578113 13 O 4.095554 3.432263 3.334720 3.956900 4.561319 14 C 4.218111 3.779059 2.485215 1.343382 2.442907 15 H 4.876588 4.661636 3.485600 2.136496 2.702381 16 H 4.919169 4.218643 2.770219 2.141244 3.453575 17 C 3.676148 2.442246 1.343558 2.486587 3.780907 18 H 4.601561 3.452936 2.140990 2.771408 4.220302 19 H 4.046446 2.703879 2.138091 3.487541 4.664642 6 7 8 9 10 6 C 0.000000 7 H 2.183463 0.000000 8 H 3.443530 2.495832 0.000000 9 H 2.130228 4.305011 5.012413 0.000000 10 H 1.088384 2.459422 4.308423 2.492253 0.000000 11 O 3.107333 4.054149 4.297280 3.391396 3.615582 12 S 3.493916 3.734303 3.391133 4.301398 4.175393 13 O 4.630734 4.664593 3.542571 5.327403 5.438929 14 C 3.677112 5.305087 4.656179 2.638914 4.574114 15 H 4.045011 5.935776 5.611119 2.437656 4.764485 16 H 4.602866 6.002868 4.921519 3.719219 5.561806 17 C 4.220289 4.573922 2.636561 4.659176 5.306457 18 H 4.920857 5.561368 3.717182 4.924709 6.003578 19 H 4.880545 4.766772 2.437419 5.614975 5.939173 11 12 13 14 15 11 O 0.000000 12 S 1.409434 0.000000 13 O 2.621342 1.409207 0.000000 14 C 3.838829 4.220376 4.555277 0.000000 15 H 4.180950 4.853886 5.325588 1.080316 0.000000 16 H 4.475936 4.635162 4.644844 1.080326 1.801232 17 C 4.416959 3.793742 3.497983 2.942355 4.022531 18 H 4.885988 4.419863 4.009852 2.700633 3.723704 19 H 5.046474 4.163469 3.640980 4.022354 5.102581 16 17 18 19 16 H 0.000000 17 C 2.700863 0.000000 18 H 2.083773 1.080652 0.000000 19 H 3.723108 1.080459 1.800960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2222484 0.9109363 0.8108896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.1233512104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000496 -0.000156 0.000340 Rot= 1.000000 0.000053 0.000009 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100634246267E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.62D-08 Max=6.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-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 6 -0.000544163 -0.000142943 0.000381462 2 6 -0.000521048 -0.000130680 0.000371967 3 6 -0.000425199 -0.000115883 0.000290961 4 6 -0.000481257 -0.000129390 0.000317687 5 6 -0.000810093 -0.000178107 0.000580648 6 6 -0.000717233 -0.000162059 0.000527908 7 1 -0.000042369 -0.000011277 0.000029028 8 1 -0.000040615 -0.000010567 0.000028986 9 1 -0.000088523 -0.000014045 0.000074383 10 1 -0.000072999 -0.000013414 0.000055135 11 8 0.001812349 0.000347351 -0.001329182 12 16 0.001794367 0.000518272 -0.001585161 13 8 0.000529232 0.000245427 0.000021893 14 6 -0.000139307 -0.000086755 0.000096801 15 1 -0.000013812 -0.000007005 0.000009315 16 1 0.000016136 -0.000011776 -0.000010494 17 6 -0.000230937 -0.000085093 0.000128253 18 1 -0.000010092 -0.000005981 0.000004263 19 1 -0.000014437 -0.000006075 0.000006146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812349 RMS 0.000513290 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003567143 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 = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 7.63197 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107710 -1.300017 1.681494 2 6 0 -0.068113 0.035393 1.734669 3 6 0 -0.970491 0.745786 0.810747 4 6 0 -1.638888 -0.066176 -0.240828 5 6 0 -1.389573 -1.519157 -0.228368 6 6 0 -0.574856 -2.101279 0.673107 7 1 0 0.758138 -1.824451 2.380153 8 1 0 0.431723 0.647655 2.486322 9 1 0 -1.891140 -2.102434 -1.001740 10 1 0 -0.389656 -3.173820 0.674332 11 8 0 1.214947 -0.744969 -1.525720 12 16 0 1.753892 0.193454 -0.623263 13 8 0 1.954962 1.587428 -0.583362 14 6 0 -2.430663 0.474415 -1.181860 15 1 0 -2.914303 -0.105472 -1.954448 16 1 0 -2.645592 1.530866 -1.251226 17 6 0 -1.165225 2.068559 0.942931 18 1 0 -1.817067 2.645515 0.302605 19 1 0 -0.677372 2.669395 1.696843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347985 0.000000 3 C 2.471038 1.473966 0.000000 4 C 2.875464 2.525914 1.487228 0.000000 5 C 2.436688 2.831324 2.526927 1.474269 0.000000 6 C 1.457657 2.439072 2.877717 2.471657 1.347325 7 H 1.089133 2.135032 3.472364 3.963182 3.392675 8 H 2.132173 1.090726 2.187095 3.497761 3.921955 9 H 3.440788 3.921947 3.499295 2.188371 1.090819 10 H 2.184694 3.395108 3.964756 3.472111 2.133684 11 O 3.438063 3.589616 3.529528 3.202512 3.010982 12 S 3.201918 2.984046 3.127893 3.424124 3.601437 13 O 4.108437 3.446000 3.348160 3.970831 4.578516 14 C 4.217908 3.778958 2.485202 1.343386 2.442816 15 H 4.876430 4.661568 3.485591 2.136520 2.702343 16 H 4.918884 4.218460 2.770207 2.141237 3.453471 17 C 3.676023 2.442185 1.343548 2.486510 3.780738 18 H 4.601448 3.452880 2.140997 2.771341 4.220092 19 H 4.046335 2.703811 2.138073 3.487468 4.664509 6 7 8 9 10 6 C 0.000000 7 H 2.183464 0.000000 8 H 3.443485 2.495822 0.000000 9 H 2.130191 4.305015 5.012510 0.000000 10 H 1.088414 2.459280 4.308323 2.492295 0.000000 11 O 3.142899 4.077965 4.318486 3.430021 3.648876 12 S 3.517022 3.752862 3.409391 4.324420 4.197272 13 O 4.645993 4.675011 3.553364 5.346272 5.454220 14 C 3.676836 5.304826 4.656052 2.638879 4.573924 15 H 4.044786 5.935526 5.611018 2.437698 4.764355 16 H 4.602551 6.002536 4.921300 3.719181 5.561572 17 C 4.220058 4.573889 2.636525 4.658957 5.306241 18 H 4.920611 5.561338 3.717138 4.924411 6.003361 19 H 4.880357 4.766787 2.437376 5.614797 5.938980 11 12 13 14 15 11 O 0.000000 12 S 1.409088 0.000000 13 O 2.622163 1.408965 0.000000 14 C 3.859482 4.231013 4.564066 0.000000 15 H 4.200412 4.863482 5.334372 1.080309 0.000000 16 H 4.489825 4.640955 4.649122 1.080321 1.801202 17 C 4.435695 3.806603 3.506654 2.942340 4.022497 18 H 4.902169 4.429625 4.016552 2.700705 3.723727 19 H 5.061983 4.174233 3.646803 4.022300 5.102516 16 17 18 19 16 H 0.000000 17 C 2.700911 0.000000 18 H 2.084055 1.080645 0.000000 19 H 3.723070 1.080458 1.800937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2204714 0.9020492 0.8045716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6410250887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000515 -0.000157 0.000355 Rot= 1.000000 0.000050 0.000010 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.103344128559E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=3.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.54D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000524008 -0.000133184 0.000370159 2 6 -0.000475956 -0.000117859 0.000338838 3 6 -0.000387311 -0.000104757 0.000263913 4 6 -0.000430097 -0.000115783 0.000283991 5 6 -0.000714029 -0.000155181 0.000510988 6 6 -0.000668258 -0.000149078 0.000493964 7 1 -0.000042476 -0.000010835 0.000029812 8 1 -0.000036279 -0.000009449 0.000025664 9 1 -0.000076267 -0.000012265 0.000062969 10 1 -0.000068645 -0.000011923 0.000051849 11 8 0.001645273 0.000329660 -0.001209573 12 16 0.001695895 0.000467427 -0.001471976 13 8 0.000491660 0.000216041 -0.000000182 14 6 -0.000146757 -0.000083290 0.000100689 15 1 -0.000014272 -0.000006862 0.000009658 16 1 0.000010875 -0.000010879 -0.000007130 17 6 -0.000231782 -0.000080116 0.000132895 18 1 -0.000011687 -0.000005781 0.000005643 19 1 -0.000015878 -0.000005885 0.000007831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695895 RMS 0.000473330 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 = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.003395736 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 = 0.30667 NET REACTION COORDINATE UP TO THIS POINT = 7.93864 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099184 -1.302015 1.687615 2 6 0 -0.075771 0.033434 1.740118 3 6 0 -0.976629 0.744039 0.814956 4 6 0 -1.645528 -0.068035 -0.236177 5 6 0 -1.400676 -1.521662 -0.220257 6 6 0 -0.585634 -2.103607 0.680932 7 1 0 0.749691 -1.826512 2.386110 8 1 0 0.424889 0.645847 2.491068 9 1 0 -1.905641 -2.105537 -0.990947 10 1 0 -0.402828 -3.176582 0.684218 11 8 0 1.234391 -0.741249 -1.540380 12 16 0 1.764251 0.196207 -0.632053 13 8 0 1.960959 1.590297 -0.583451 14 6 0 -2.433252 0.473090 -1.180301 15 1 0 -2.917182 -0.106889 -1.952627 16 1 0 -2.644319 1.530115 -1.252637 17 6 0 -1.169079 2.067330 0.945173 18 1 0 -1.819583 2.644560 0.303749 19 1 0 -0.680619 2.668332 1.698557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347883 0.000000 3 C 2.470879 1.473916 0.000000 4 C 2.875361 2.525901 1.487202 0.000000 5 C 2.436760 2.831390 2.526832 1.474190 0.000000 6 C 1.457717 2.439012 2.877486 2.471440 1.347254 7 H 1.089106 2.134969 3.472239 3.963042 3.392663 8 H 2.132085 1.090705 2.187064 3.497731 3.921998 9 H 3.440881 3.922032 3.499204 2.188322 1.090808 10 H 2.184679 3.395010 3.964543 3.471958 2.133667 11 O 3.467435 3.616396 3.555601 3.232351 3.048827 12 S 3.224590 3.006555 3.147440 3.442838 3.624557 13 O 4.121822 3.459922 3.361714 3.984647 4.595301 14 C 4.217721 3.778871 2.485199 1.343390 2.442731 15 H 4.876285 4.661510 3.485590 2.136543 2.702310 16 H 4.918623 4.218302 2.770207 2.141229 3.453375 17 C 3.675893 2.442128 1.343537 2.486438 3.780572 18 H 4.601326 3.452827 2.141001 2.771279 4.219890 19 H 4.046216 2.703748 2.138054 3.487398 4.664373 6 7 8 9 10 6 C 0.000000 7 H 2.183462 0.000000 8 H 3.443436 2.495812 0.000000 9 H 2.130164 4.305015 5.012576 0.000000 10 H 1.088441 2.459151 4.308223 2.492340 0.000000 11 O 3.178481 4.102444 4.339574 3.467414 3.682414 12 S 3.540486 3.772272 3.427821 4.346831 4.219539 13 O 4.661409 4.686155 3.564290 5.364312 5.469699 14 C 3.676581 5.304582 4.655939 2.638854 4.573747 15 H 4.044580 5.935293 5.610925 2.437753 4.764236 16 H 4.602261 6.002227 4.921107 3.719153 5.561356 17 C 4.219828 4.573837 2.636501 4.658745 5.306020 18 H 4.920365 5.561285 3.717106 4.924131 6.003136 19 H 4.880162 4.766775 2.437348 5.614618 5.938776 11 12 13 14 15 11 O 0.000000 12 S 1.408770 0.000000 13 O 2.622922 1.408738 0.000000 14 C 3.880192 4.242202 4.573126 0.000000 15 H 4.219943 4.873561 5.343346 1.080302 0.000000 16 H 4.504030 4.647572 4.654033 1.080316 1.801173 17 C 4.454521 3.820101 3.515877 2.942341 4.022479 18 H 4.918462 4.440048 4.023816 2.700791 3.723765 19 H 5.077718 4.185754 3.653444 4.022267 5.102471 16 17 18 19 16 H 0.000000 17 C 2.700982 0.000000 18 H 2.084350 1.080637 0.000000 19 H 3.723063 1.080455 1.800915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2187446 0.8931743 0.7982274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1609255583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000531 -0.000158 0.000368 Rot= 1.000000 0.000048 0.000011 0.000039 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) = -0.105832262101E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=3.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.46D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.03D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000501809 -0.000123287 0.000357763 2 6 -0.000440842 -0.000107144 0.000314188 3 6 -0.000355600 -0.000094891 0.000242092 4 6 -0.000385613 -0.000103738 0.000255214 5 6 -0.000628508 -0.000135564 0.000449827 6 6 -0.000617599 -0.000136024 0.000458352 7 1 -0.000042066 -0.000010260 0.000030126 8 1 -0.000033432 -0.000008584 0.000023605 9 1 -0.000065562 -0.000010781 0.000053188 10 1 -0.000063686 -0.000010503 0.000048091 11 8 0.001489316 0.000311074 -0.001100332 12 16 0.001602810 0.000421750 -0.001369070 13 8 0.000457542 0.000189292 -0.000019910 14 6 -0.000149653 -0.000078977 0.000102271 15 1 -0.000014170 -0.000006584 0.000009634 16 1 0.000006671 -0.000009930 -0.000004394 17 6 -0.000228675 -0.000074745 0.000134022 18 1 -0.000012329 -0.000005498 0.000006327 19 1 -0.000016795 -0.000005605 0.000009006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602810 RMS 0.000436707 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.003250421 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 = 0.30667 NET REACTION COORDINATE UP TO THIS POINT = 8.24531 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090310 -1.304038 1.694036 2 6 0 -0.083542 0.031497 1.745666 3 6 0 -0.982792 0.742324 0.819183 4 6 0 -1.652029 -0.069842 -0.231629 5 6 0 -1.411307 -1.524048 -0.212493 6 6 0 -0.596433 -2.105906 0.688812 7 1 0 0.740620 -1.828631 2.392602 8 1 0 0.417933 0.644062 2.495917 9 1 0 -1.919120 -2.108416 -0.980920 10 1 0 -0.416031 -3.179303 0.694163 11 8 0 1.253529 -0.737429 -1.554899 12 16 0 1.774902 0.198893 -0.640964 13 8 0 1.967043 1.593078 -0.583798 14 6 0 -2.436070 0.471727 -1.178566 15 1 0 -2.920239 -0.108345 -1.950661 16 1 0 -2.643655 1.529249 -1.253589 17 6 0 -1.173186 2.066077 0.947608 18 1 0 -1.822366 2.643565 0.305088 19 1 0 -0.684313 2.667209 1.700614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347791 0.000000 3 C 2.470731 1.473872 0.000000 4 C 2.875268 2.525889 1.487178 0.000000 5 C 2.436824 2.831442 2.526741 1.474119 0.000000 6 C 1.457767 2.438952 2.877271 2.471245 1.347193 7 H 1.089080 2.134911 3.472119 3.962915 3.392650 8 H 2.132004 1.090683 2.187035 3.497700 3.922027 9 H 3.440962 3.922097 3.499114 2.188278 1.090798 10 H 2.184662 3.394914 3.964342 3.471820 2.133652 11 O 3.497099 3.643176 3.581489 3.261745 3.085802 12 S 3.247904 3.029495 3.167368 3.461738 3.647470 13 O 4.135691 3.474167 3.375450 3.998376 4.611680 14 C 4.217556 3.778799 2.485204 1.343394 2.442653 15 H 4.876157 4.661463 3.485595 2.136565 2.702281 16 H 4.918391 4.218172 2.770217 2.141219 3.453286 17 C 3.675765 2.442076 1.343527 2.486371 3.780414 18 H 4.601203 3.452778 2.141003 2.771220 4.219699 19 H 4.046095 2.703689 2.138035 3.487332 4.664240 6 7 8 9 10 6 C 0.000000 7 H 2.183459 0.000000 8 H 3.443383 2.495799 0.000000 9 H 2.130143 4.305014 5.012618 0.000000 10 H 1.088465 2.459034 4.308124 2.492384 0.000000 11 O 3.213927 4.127536 4.360716 3.503536 3.715974 12 S 3.564216 3.792508 3.446674 4.368644 4.242047 13 O 4.676904 4.697996 3.575614 5.381545 5.485239 14 C 3.676351 5.304361 4.655840 2.638833 4.573587 15 H 4.044396 5.935083 5.610843 2.437811 4.764131 16 H 4.601999 6.001948 4.920942 3.719128 5.561161 17 C 4.219604 4.573774 2.636483 4.658544 5.305802 18 H 4.920125 5.561218 3.717079 4.923871 6.002912 19 H 4.879969 4.766746 2.437330 5.614443 5.938571 11 12 13 14 15 11 O 0.000000 12 S 1.408476 0.000000 13 O 2.623624 1.408523 0.000000 14 C 3.900875 4.253908 4.582420 0.000000 15 H 4.239424 4.884060 5.352446 1.080294 0.000000 16 H 4.518480 4.654976 4.659531 1.080311 1.801145 17 C 4.473380 3.834209 3.525616 2.942353 4.022470 18 H 4.934754 4.451041 4.031533 2.700878 3.723807 19 H 5.093639 4.198013 3.660872 4.022247 5.102438 16 17 18 19 16 H 0.000000 17 C 2.701061 0.000000 18 H 2.084632 1.080629 0.000000 19 H 3.723075 1.080452 1.800893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2170570 0.8843208 0.7918666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6831374648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000544 -0.000158 0.000380 Rot= 1.000000 0.000045 0.000012 0.000036 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) = -0.108118134149E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.27D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=3.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.38D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000478672 -0.000113591 0.000344904 2 6 -0.000413702 -0.000097973 0.000296211 3 6 -0.000328920 -0.000086072 0.000224520 4 6 -0.000346769 -0.000093002 0.000230604 5 6 -0.000552186 -0.000118687 0.000396010 6 6 -0.000566734 -0.000123193 0.000422338 7 1 -0.000041310 -0.000009607 0.000030096 8 1 -0.000031712 -0.000007880 0.000022541 9 1 -0.000056166 -0.000009533 0.000044795 10 1 -0.000058385 -0.000009224 0.000044085 11 8 0.001345156 0.000292110 -0.001001587 12 16 0.001514427 0.000380663 -0.001275415 13 8 0.000426491 0.000164975 -0.000037303 14 6 -0.000149070 -0.000074203 0.000102187 15 1 -0.000013653 -0.000006233 0.000009353 16 1 0.000003318 -0.000008972 -0.000002164 17 6 -0.000222570 -0.000069152 0.000132552 18 1 -0.000012244 -0.000005162 0.000006496 19 1 -0.000017298 -0.000005265 0.000009778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514427 RMS 0.000403227 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 = 0.000000036 at pt 35 Maximum DWI gradient std dev = 0.003129412 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 = 0.30667 NET REACTION COORDINATE UP TO THIS POINT = 8.55198 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081111 -1.306074 1.700755 2 6 0 -0.091519 0.029571 1.751400 3 6 0 -0.989015 0.740638 0.823466 4 6 0 -1.658406 -0.071600 -0.227161 5 6 0 -1.421456 -1.526319 -0.205071 6 6 0 -0.607168 -2.108161 0.696694 7 1 0 0.730962 -1.830791 2.399615 8 1 0 0.410663 0.642275 2.501032 9 1 0 -1.931587 -2.111086 -0.971643 10 1 0 -0.429105 -3.181958 0.704056 11 8 0 1.272315 -0.733524 -1.569275 12 16 0 1.785836 0.201507 -0.650008 13 8 0 1.973218 1.595764 -0.584414 14 6 0 -2.439078 0.470338 -1.176671 15 1 0 -2.923399 -0.109821 -1.948594 16 1 0 -2.643556 1.528287 -1.254104 17 6 0 -1.177506 2.064815 0.950205 18 1 0 -1.825304 2.642559 0.306535 19 1 0 -0.688415 2.666048 1.702983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347708 0.000000 3 C 2.470595 1.473831 0.000000 4 C 2.875187 2.525880 1.487156 0.000000 5 C 2.436881 2.831485 2.526656 1.474056 0.000000 6 C 1.457810 2.438893 2.877070 2.471070 1.347139 7 H 1.089055 2.134856 3.472005 3.962800 3.392639 8 H 2.131927 1.090660 2.187008 3.497670 3.922047 9 H 3.441034 3.922147 3.499028 2.188238 1.090789 10 H 2.184644 3.394822 3.964154 3.471696 2.133638 11 O 3.527021 3.670047 3.607212 3.290675 3.121856 12 S 3.271846 3.052997 3.187725 3.480832 3.670160 13 O 4.150028 3.488858 3.389423 4.012035 4.627647 14 C 4.217413 3.778744 2.485215 1.343397 2.442581 15 H 4.876049 4.661430 3.485605 2.136587 2.702254 16 H 4.918191 4.218067 2.770233 2.141208 3.453204 17 C 3.675641 2.442028 1.343516 2.486308 3.780267 18 H 4.601084 3.452731 2.141004 2.771163 4.219523 19 H 4.045977 2.703634 2.138016 3.487270 4.664114 6 7 8 9 10 6 C 0.000000 7 H 2.183453 0.000000 8 H 3.443328 2.495783 0.000000 9 H 2.130128 4.305011 5.012645 0.000000 10 H 1.088486 2.458928 4.308026 2.492426 0.000000 11 O 3.249108 4.153210 4.382085 3.538338 3.749360 12 S 3.588125 3.813554 3.466184 4.389849 4.264656 13 O 4.692407 4.710511 3.587576 5.397980 5.500721 14 C 3.676145 5.304166 4.655758 2.638813 4.573444 15 H 4.044235 5.934899 5.610775 2.437865 4.764041 16 H 4.601765 6.001703 4.920804 3.719102 5.560988 17 C 4.219394 4.573707 2.636469 4.658357 5.305594 18 H 4.919900 5.561146 3.717056 4.923634 6.002698 19 H 4.879783 4.766706 2.437317 5.614277 5.938372 11 12 13 14 15 11 O 0.000000 12 S 1.408204 0.000000 13 O 2.624271 1.408321 0.000000 14 C 3.921461 4.266092 4.591917 0.000000 15 H 4.258745 4.894911 5.361610 1.080285 0.000000 16 H 4.533119 4.663131 4.665580 1.080307 1.801118 17 C 4.492227 3.848895 3.535834 2.942367 4.022464 18 H 4.950944 4.462516 4.039596 2.700956 3.723844 19 H 5.109719 4.210991 3.669058 4.022234 5.102412 16 17 18 19 16 H 0.000000 17 C 2.701137 0.000000 18 H 2.084881 1.080621 0.000000 19 H 3.723095 1.080447 1.800871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2153977 0.8754979 0.7854990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2077552755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000555 -0.000156 0.000390 Rot= 1.000000 0.000042 0.000015 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110220119191E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.31D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455524 -0.000104332 0.000332134 2 6 -0.000392726 -0.000089928 0.000283285 3 6 -0.000306217 -0.000078122 0.000210296 4 6 -0.000312597 -0.000083368 0.000209471 5 6 -0.000483881 -0.000104073 0.000348536 6 6 -0.000516860 -0.000110834 0.000386958 7 1 -0.000040356 -0.000008916 0.000029842 8 1 -0.000030817 -0.000007276 0.000022206 9 1 -0.000047866 -0.000008472 0.000037571 10 1 -0.000052966 -0.000008113 0.000040008 11 8 0.001213184 0.000273217 -0.000913145 12 16 0.001430120 0.000343626 -0.001190144 13 8 0.000398171 0.000142903 -0.000052392 14 6 -0.000145995 -0.000069247 0.000100976 15 1 -0.000012849 -0.000005844 0.000008903 16 1 0.000000636 -0.000008029 -0.000000335 17 6 -0.000214352 -0.000063501 0.000129278 18 1 -0.000011619 -0.000004802 0.000006307 19 1 -0.000017489 -0.000004890 0.000010246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430120 RMS 0.000372700 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.003033714 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 = 0.30667 NET REACTION COORDINATE UP TO THIS POINT = 8.85865 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071605 -1.308115 1.707773 2 6 0 -0.099782 0.027652 1.757397 3 6 0 -0.995330 0.738979 0.827841 4 6 0 -1.664663 -0.073311 -0.222754 5 6 0 -1.431107 -1.528477 -0.197992 6 6 0 -0.617762 -2.110357 0.704530 7 1 0 0.720742 -1.832978 2.407148 8 1 0 0.402912 0.640466 2.506562 9 1 0 -1.943034 -2.113557 -0.963115 10 1 0 -0.441909 -3.184522 0.713799 11 8 0 1.290715 -0.729547 -1.583516 12 16 0 1.797039 0.204043 -0.659191 13 8 0 1.979486 1.598346 -0.585307 14 6 0 -2.442244 0.468933 -1.174629 15 1 0 -2.926597 -0.111301 -1.946463 16 1 0 -2.643987 1.527244 -1.254196 17 6 0 -1.182003 2.063559 0.952941 18 1 0 -1.828300 2.641566 0.308012 19 1 0 -0.692890 2.664864 1.705638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347631 0.000000 3 C 2.470470 1.473793 0.000000 4 C 2.875118 2.525875 1.487135 0.000000 5 C 2.436932 2.831520 2.526577 1.473998 0.000000 6 C 1.457846 2.438835 2.876886 2.470914 1.347093 7 H 1.089030 2.134802 3.471898 3.962698 3.392628 8 H 2.131852 1.090637 2.186982 3.497644 3.922059 9 H 3.441096 3.922185 3.498946 2.188202 1.090780 10 H 2.184625 3.394733 3.963980 3.471584 2.133626 11 O 3.557183 3.697098 3.632797 3.319123 3.156941 12 S 3.296401 3.077165 3.208542 3.500112 3.692594 13 O 4.164822 3.504097 3.403679 4.025631 4.643186 14 C 4.217295 3.778708 2.485230 1.343401 2.442512 15 H 4.875963 4.661413 3.485618 2.136607 2.702227 16 H 4.918024 4.217991 2.770255 2.141197 3.453126 17 C 3.675526 2.441981 1.343507 2.486249 3.780135 18 H 4.600972 3.452685 2.141004 2.771108 4.219367 19 H 4.045865 2.703580 2.137997 3.487211 4.663998 6 7 8 9 10 6 C 0.000000 7 H 2.183447 0.000000 8 H 3.443272 2.495761 0.000000 9 H 2.130116 4.305008 5.012660 0.000000 10 H 1.088504 2.458833 4.307929 2.492465 0.000000 11 O 3.283911 4.179453 4.403847 3.571766 3.782399 12 S 3.612124 3.835402 3.486553 4.410417 4.287232 13 O 4.707850 4.723686 3.600385 5.413605 5.516036 14 C 3.675963 5.303999 4.655696 2.638788 4.573318 15 H 4.044095 5.934744 5.610723 2.437909 4.763964 16 H 4.601558 6.001495 4.920699 3.719072 5.560836 17 C 4.219200 4.573638 2.636454 4.658190 5.305401 18 H 4.919694 5.561073 3.717033 4.923425 6.002503 19 H 4.879610 4.766662 2.437304 5.614126 5.938186 11 12 13 14 15 11 O 0.000000 12 S 1.407952 0.000000 13 O 2.624864 1.408129 0.000000 14 C 3.941894 4.278710 4.601584 0.000000 15 H 4.277813 4.906042 5.370781 1.080277 0.000000 16 H 4.547905 4.672002 4.672149 1.080303 1.801092 17 C 4.511030 3.864125 3.546497 2.942378 4.022458 18 H 4.966944 4.474380 4.047908 2.701015 3.723867 19 H 5.125939 4.224667 3.677973 4.022224 5.102389 16 17 18 19 16 H 0.000000 17 C 2.701201 0.000000 18 H 2.085078 1.080613 0.000000 19 H 3.723113 1.080440 1.800849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2137562 0.8667160 0.7791350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7349197316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000562 -0.000154 0.000400 Rot= 1.000000 0.000039 0.000018 0.000030 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) = -0.112155541850E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=3.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.23D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=2.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000433048 -0.000095674 0.000319850 2 6 -0.000376358 -0.000082705 0.000274034 3 6 -0.000286588 -0.000070909 0.000198651 4 6 -0.000282270 -0.000074676 0.000191191 5 6 -0.000422517 -0.000091345 0.000306501 6 6 -0.000468928 -0.000099108 0.000353036 7 1 -0.000039325 -0.000008221 0.000029445 8 1 -0.000030503 -0.000006736 0.000022360 9 1 -0.000040482 -0.000007553 0.000031336 10 1 -0.000047605 -0.000007172 0.000036012 11 8 0.001093487 0.000254768 -0.000834549 12 16 0.001349299 0.000310165 -0.001112458 13 8 0.000372315 0.000122892 -0.000065239 14 6 -0.000141259 -0.000064296 0.000099068 15 1 -0.000011865 -0.000005436 0.000008363 16 1 -0.000001523 -0.000007121 0.000001180 17 6 -0.000204758 -0.000057921 0.000124834 18 1 -0.000010617 -0.000004452 0.000005899 19 1 -0.000017458 -0.000004501 0.000010488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349299 RMS 0.000344926 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 = 0.000000031 at pt 43 Maximum DWI gradient std dev = 0.002971022 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 = 0.30667 NET REACTION COORDINATE UP TO THIS POINT = 9.16532 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061803 -1.310150 1.715095 2 6 0 -0.108396 0.025735 1.763722 3 6 0 -1.001755 0.737346 0.832334 4 6 0 -1.670801 -0.074972 -0.218396 5 6 0 -1.440233 -1.530521 -0.191261 6 6 0 -0.628148 -2.112482 0.712281 7 1 0 0.709972 -1.835181 2.415206 8 1 0 0.394537 0.638621 2.512633 9 1 0 -1.953433 -2.115834 -0.955340 10 1 0 -0.454321 -3.186977 0.723310 11 8 0 1.308704 -0.725514 -1.597634 12 16 0 1.808483 0.206494 -0.668518 13 8 0 1.985849 1.600814 -0.586479 14 6 0 -2.445540 0.467523 -1.172447 15 1 0 -2.929776 -0.112773 -1.944296 16 1 0 -2.644925 1.526135 -1.253872 17 6 0 -1.186642 2.062322 0.955794 18 1 0 -1.831263 2.640608 0.309453 19 1 0 -0.697709 2.663675 1.708559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347560 0.000000 3 C 2.470357 1.473759 0.000000 4 C 2.875059 2.525875 1.487117 0.000000 5 C 2.436979 2.831551 2.526506 1.473947 0.000000 6 C 1.457877 2.438778 2.876719 2.470775 1.347052 7 H 1.089007 2.134751 3.471799 3.962609 3.392619 8 H 2.131780 1.090614 2.186958 3.497622 3.922066 9 H 3.441152 3.922216 3.498873 2.188169 1.090772 10 H 2.184605 3.394648 3.963821 3.471484 2.133614 11 O 3.587581 3.724415 3.658268 3.347081 3.191014 12 S 3.321553 3.102079 3.229830 3.519552 3.714721 13 O 4.180061 3.519969 3.418243 4.039163 4.658271 14 C 4.217201 3.778691 2.485250 1.343404 2.442447 15 H 4.875900 4.661413 3.485634 2.136628 2.702199 16 H 4.917891 4.217945 2.770280 2.141185 3.453053 17 C 3.675420 2.441936 1.343498 2.486194 3.780021 18 H 4.600871 3.452642 2.141003 2.771056 4.219234 19 H 4.045761 2.703528 2.137979 3.487155 4.663897 6 7 8 9 10 6 C 0.000000 7 H 2.183440 0.000000 8 H 3.443213 2.495734 0.000000 9 H 2.130106 4.305005 5.012667 0.000000 10 H 1.088521 2.458747 4.307834 2.492499 0.000000 11 O 3.318250 4.206272 4.426156 3.603758 3.814950 12 S 3.636128 3.858046 3.507948 4.430292 4.309654 13 O 4.723169 4.737513 3.614219 5.428396 5.531087 14 C 3.675804 5.303862 4.655655 2.638757 4.573206 15 H 4.043974 5.934619 5.610692 2.437937 4.763899 16 H 4.601378 6.001326 4.920627 3.719035 5.560703 17 C 4.219028 4.573571 2.636437 4.658046 5.305231 18 H 4.919514 5.561003 3.717007 4.923248 6.002332 19 H 4.879454 4.766615 2.437289 5.613992 5.938019 11 12 13 14 15 11 O 0.000000 12 S 1.407720 0.000000 13 O 2.625407 1.407948 0.000000 14 C 3.962129 4.291712 4.611390 0.000000 15 H 4.296549 4.917381 5.379909 1.080268 0.000000 16 H 4.562815 4.681553 4.679216 1.080298 1.801068 17 C 4.529765 3.879853 3.557569 2.942383 4.022446 18 H 4.982685 4.486545 4.056379 2.701049 3.723872 19 H 5.142295 4.239013 3.687594 4.022212 5.102365 16 17 18 19 16 H 0.000000 17 C 2.701242 0.000000 18 H 2.085205 1.080606 0.000000 19 H 3.723123 1.080433 1.800826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2121229 0.8579867 0.7727863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2648386059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000568 -0.000151 0.000408 Rot= 1.000000 0.000036 0.000021 0.000027 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) = -0.113940620635E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.47D-07 Max=2.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.16D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411697 -0.000087683 0.000308271 2 6 -0.000363315 -0.000076110 0.000267301 3 6 -0.000269275 -0.000064326 0.000188944 4 6 -0.000255100 -0.000066817 0.000175261 5 6 -0.000367227 -0.000080193 0.000269190 6 6 -0.000423593 -0.000088116 0.000321129 7 1 -0.000038305 -0.000007542 0.000028956 8 1 -0.000030582 -0.000006258 0.000022792 9 1 -0.000033860 -0.000006732 0.000025945 10 1 -0.000042440 -0.000006381 0.000032206 11 8 0.000985863 0.000237068 -0.000765127 12 16 0.001271419 0.000279842 -0.001041568 13 8 0.000348698 0.000104783 -0.000075953 14 6 -0.000135508 -0.000059464 0.000096761 15 1 -0.000010785 -0.000005025 0.000007792 16 1 -0.000003286 -0.000006262 0.000002446 17 6 -0.000194371 -0.000052531 0.000119703 18 1 -0.000009361 -0.000004141 0.000005389 19 1 -0.000017275 -0.000004111 0.000010560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271419 RMS 0.000319683 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 = 0.000000028 at pt 43 Maximum DWI gradient std dev = 0.002950497 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 9.47198 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051713 -1.312170 1.722730 2 6 0 -0.117413 0.023818 1.770428 3 6 0 -1.008303 0.735742 0.836966 4 6 0 -1.676811 -0.076584 -0.214078 5 6 0 -1.448804 -1.532450 -0.184888 6 6 0 -0.638268 -2.114525 0.719917 7 1 0 0.698654 -1.837389 2.423800 8 1 0 0.385425 0.636733 2.519345 9 1 0 -1.962750 -2.117923 -0.948333 10 1 0 -0.466239 -3.189307 0.732527 11 8 0 1.326269 -0.721437 -1.611649 12 16 0 1.820134 0.208856 -0.677987 13 8 0 1.992305 1.603159 -0.587928 14 6 0 -2.448942 0.466114 -1.170132 15 1 0 -2.932888 -0.114226 -1.942116 16 1 0 -2.646354 1.524970 -1.253135 17 6 0 -1.191393 2.061114 0.958748 18 1 0 -1.834118 2.639705 0.310804 19 1 0 -0.702844 2.662492 1.711729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347495 0.000000 3 C 2.470255 1.473727 0.000000 4 C 2.875012 2.525879 1.487101 0.000000 5 C 2.437023 2.831577 2.526444 1.473901 0.000000 6 C 1.457903 2.438724 2.876569 2.470652 1.347016 7 H 1.088984 2.134702 3.471707 3.962533 3.392611 8 H 2.131709 1.090591 2.186934 3.497605 3.922069 9 H 3.441202 3.922241 3.498808 2.188139 1.090764 10 H 2.184587 3.394567 3.963679 3.471396 2.133602 11 O 3.618223 3.752074 3.683654 3.374541 3.224037 12 S 3.347279 3.127789 3.251576 3.539112 3.736475 13 O 4.195734 3.536533 3.433130 4.052618 4.672870 14 C 4.217134 3.778696 2.485272 1.343408 2.442384 15 H 4.875860 4.661431 3.485652 2.136647 2.702169 16 H 4.917794 4.217929 2.770308 2.141174 3.452983 17 C 3.675327 2.441891 1.343490 2.486142 3.779929 18 H 4.600784 3.452599 2.141002 2.771006 4.219129 19 H 4.045667 2.703475 2.137963 3.487103 4.663813 6 7 8 9 10 6 C 0.000000 7 H 2.183433 0.000000 8 H 3.443154 2.495701 0.000000 9 H 2.130098 4.305002 5.012668 0.000000 10 H 1.088535 2.458671 4.307741 2.492528 0.000000 11 O 3.352058 4.233685 4.449149 3.634254 3.846898 12 S 3.660051 3.881483 3.530496 4.449404 4.331808 13 O 4.738306 4.751990 3.629214 5.442315 5.545789 14 C 3.675666 5.303756 4.655640 2.638716 4.573108 15 H 4.043871 5.934527 5.610684 2.437945 4.763842 16 H 4.601224 6.001198 4.920595 3.718990 5.560589 17 C 4.218880 4.573509 2.636414 4.657928 5.305086 18 H 4.919363 5.560940 3.716977 4.923108 6.002193 19 H 4.879319 4.766568 2.437268 5.613881 5.937876 11 12 13 14 15 11 O 0.000000 12 S 1.407506 0.000000 13 O 2.625901 1.407777 0.000000 14 C 3.982139 4.305043 4.621309 0.000000 15 H 4.314896 4.928857 5.388948 1.080259 0.000000 16 H 4.577838 4.691744 4.686765 1.080294 1.801044 17 C 4.548423 3.896031 3.569014 2.942377 4.022427 18 H 4.998114 4.498921 4.064930 2.701051 3.723853 19 H 5.158791 4.253998 3.697896 4.022196 5.102338 16 17 18 19 16 H 0.000000 17 C 2.701256 0.000000 18 H 2.085250 1.080599 0.000000 19 H 3.723118 1.080425 1.800803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2104897 0.8493225 0.7664647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.7977908080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000571 -0.000147 0.000417 Rot= 1.000000 0.000033 0.000025 0.000024 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) = -0.115590347735E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391726 -0.000080406 0.000297447 2 6 -0.000352542 -0.000070008 0.000262160 3 6 -0.000253702 -0.000058298 0.000180667 4 6 -0.000230550 -0.000059704 0.000161249 5 6 -0.000317291 -0.000070387 0.000236007 6 6 -0.000381253 -0.000077876 0.000291598 7 1 -0.000037354 -0.000006890 0.000028399 8 1 -0.000030909 -0.000005843 0.000023315 9 1 -0.000027879 -0.000005967 0.000021297 10 1 -0.000037559 -0.000005706 0.000028663 11 8 0.000889840 0.000220339 -0.000704061 12 16 0.001195986 0.000252252 -0.000976677 13 8 0.000327132 0.000088447 -0.000084671 14 6 -0.000129224 -0.000054827 0.000094265 15 1 -0.000009678 -0.000004615 0.000007235 16 1 -0.000004734 -0.000005469 0.000003512 17 6 -0.000183617 -0.000047412 0.000114231 18 1 -0.000007939 -0.000003892 0.000004857 19 1 -0.000016999 -0.000003738 0.000010507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001195986 RMS 0.000296732 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 = 0.000000025 at pt 47 Maximum DWI gradient std dev = 0.002981732 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 9.77864 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041341 -1.314170 1.730685 2 6 0 -0.126869 0.021903 1.777552 3 6 0 -1.014977 0.734169 0.841748 4 6 0 -1.682681 -0.078142 -0.209797 5 6 0 -1.456787 -1.534260 -0.178882 6 6 0 -0.648072 -2.116478 0.727412 7 1 0 0.686787 -1.839594 2.432944 8 1 0 0.375488 0.634796 2.526777 9 1 0 -1.970941 -2.119823 -0.942108 10 1 0 -0.477582 -3.191501 0.741400 11 8 0 1.343408 -0.717330 -1.625583 12 16 0 1.831947 0.211121 -0.687591 13 8 0 1.998850 1.605372 -0.589650 14 6 0 -2.452428 0.464714 -1.167687 15 1 0 -2.935896 -0.115653 -1.939938 16 1 0 -2.648261 1.523757 -1.251982 17 6 0 -1.196227 2.059946 0.961787 18 1 0 -1.836799 2.638871 0.312023 19 1 0 -0.708272 2.661329 1.715138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347435 0.000000 3 C 2.470164 1.473698 0.000000 4 C 2.874976 2.525889 1.487086 0.000000 5 C 2.437062 2.831600 2.526391 1.473860 0.000000 6 C 1.457925 2.438671 2.876435 2.470544 1.346984 7 H 1.088962 2.134653 3.471622 3.962470 3.392605 8 H 2.131639 1.090568 2.186913 3.497596 3.922069 9 H 3.441247 3.922262 3.498754 2.188112 1.090758 10 H 2.184568 3.394492 3.963553 3.471317 2.133591 11 O 3.649127 3.780146 3.708983 3.401504 3.255981 12 S 3.373551 3.154314 3.273750 3.558732 3.757781 13 O 4.211831 3.553829 3.448341 4.065979 4.686945 14 C 4.217093 3.778722 2.485297 1.343413 2.442322 15 H 4.875844 4.661468 3.485672 2.136667 2.702134 16 H 4.917733 4.217945 2.770339 2.141163 3.452915 17 C 3.675246 2.441847 1.343483 2.486095 3.779859 18 H 4.600711 3.452558 2.141002 2.770958 4.219054 19 H 4.045584 2.703423 2.137948 3.487054 4.663748 6 7 8 9 10 6 C 0.000000 7 H 2.183426 0.000000 8 H 3.443094 2.495660 0.000000 9 H 2.130092 4.305000 5.012666 0.000000 10 H 1.088548 2.458603 4.307650 2.492552 0.000000 11 O 3.385291 4.261721 4.472941 3.663200 3.878161 12 S 3.683809 3.905709 3.554285 4.467666 4.353594 13 O 4.753211 4.767114 3.645468 5.455323 5.560072 14 C 3.675548 5.303683 4.655652 2.638664 4.573023 15 H 4.043785 5.934467 5.610702 2.437929 4.763793 16 H 4.601095 6.001113 4.920602 3.718933 5.560493 17 C 4.218758 4.573451 2.636385 4.657840 5.304971 18 H 4.919244 5.560885 3.716942 4.923008 6.002089 19 H 4.879207 4.766523 2.437237 5.613796 5.937760 11 12 13 14 15 11 O 0.000000 12 S 1.407309 0.000000 13 O 2.626348 1.407616 0.000000 14 C 4.001908 4.318643 4.631318 0.000000 15 H 4.332815 4.940393 5.397863 1.080250 0.000000 16 H 4.592981 4.702533 4.694783 1.080291 1.801022 17 C 4.567000 3.912600 3.580798 2.942357 4.022399 18 H 5.013194 4.511418 4.073492 2.701018 3.723808 19 H 5.175436 4.269583 3.708855 4.022173 5.102305 16 17 18 19 16 H 0.000000 17 C 2.701237 0.000000 18 H 2.085201 1.080592 0.000000 19 H 3.723094 1.080416 1.800780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2088503 0.8407368 0.7601826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.3341163256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000572 -0.000143 0.000424 Rot= 1.000000 0.000031 0.000029 0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117118353714E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.90D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=2.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373186 -0.000073821 0.000287306 2 6 -0.000343215 -0.000064336 0.000257864 3 6 -0.000239404 -0.000052762 0.000173396 4 6 -0.000208214 -0.000053280 0.000148821 5 6 -0.000272155 -0.000061741 0.000206494 6 6 -0.000342089 -0.000068374 0.000264577 7 1 -0.000036505 -0.000006271 0.000027771 8 1 -0.000031383 -0.000005503 0.000023792 9 1 -0.000022451 -0.000005223 0.000017328 10 1 -0.000033017 -0.000005107 0.000025428 11 8 0.000804760 0.000204746 -0.000650443 12 16 0.001122514 0.000227035 -0.000916954 13 8 0.000307466 0.000073764 -0.000091575 14 6 -0.000122735 -0.000050429 0.000091689 15 1 -0.000008579 -0.000004206 0.000006717 16 1 -0.000005934 -0.000004760 0.000004417 17 6 -0.000172786 -0.000042622 0.000108646 18 1 -0.000006420 -0.000003724 0.000004373 19 1 -0.000016665 -0.000003387 0.000010354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122514 RMS 0.000275818 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 = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.003071488 at pt 95 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 = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 10.08530 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030693 -1.316142 1.738966 2 6 0 -0.136786 0.019991 1.785120 3 6 0 -1.021772 0.732631 0.846689 4 6 0 -1.688397 -0.079645 -0.205550 5 6 0 -1.464153 -1.535950 -0.173251 6 6 0 -0.657522 -2.118334 0.734750 7 1 0 0.674366 -1.841791 2.442650 8 1 0 0.364668 0.632810 2.534978 9 1 0 -1.977970 -2.121536 -0.936679 10 1 0 -0.488287 -3.193552 0.749897 11 8 0 1.360134 -0.713204 -1.639463 12 16 0 1.843869 0.213285 -0.697321 13 8 0 2.005485 1.607441 -0.591637 14 6 0 -2.455981 0.463329 -1.165115 15 1 0 -2.938772 -0.117046 -1.937771 16 1 0 -2.650640 1.522505 -1.250414 17 6 0 -1.201114 2.058826 0.964900 18 1 0 -1.839252 2.638117 0.313080 19 1 0 -0.713969 2.660192 1.718773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347380 0.000000 3 C 2.470084 1.473672 0.000000 4 C 2.874950 2.525904 1.487073 0.000000 5 C 2.437099 2.831620 2.526348 1.473823 0.000000 6 C 1.457944 2.438622 2.876319 2.470450 1.346956 7 H 1.088941 2.134606 3.471545 3.962420 3.392601 8 H 2.131570 1.090546 2.186892 3.497593 3.922067 9 H 3.441287 3.922281 3.498712 2.188086 1.090753 10 H 2.184551 3.394421 3.963444 3.471248 2.133579 11 O 3.680317 3.808689 3.734283 3.427980 3.286835 12 S 3.400331 3.181645 3.296299 3.578345 3.778556 13 O 4.228340 3.571876 3.463865 4.079227 4.700462 14 C 4.217079 3.778770 2.485324 1.343418 2.442260 15 H 4.875853 4.661526 3.485693 2.136686 2.702095 16 H 4.917708 4.217994 2.770370 2.141153 3.452850 17 C 3.675179 2.441803 1.343477 2.486052 3.779813 18 H 4.600654 3.452518 2.141002 2.770914 4.219011 19 H 4.045512 2.703369 2.137935 3.487009 4.663704 6 7 8 9 10 6 C 0.000000 7 H 2.183420 0.000000 8 H 3.443034 2.495614 0.000000 9 H 2.130086 4.304998 5.012661 0.000000 10 H 1.088560 2.458543 4.307562 2.492571 0.000000 11 O 3.417925 4.290412 4.497629 3.690561 3.908686 12 S 3.707321 3.930711 3.579357 4.484990 4.374920 13 O 4.767841 4.782884 3.663047 5.467379 5.573880 14 C 3.675450 5.303642 4.655692 2.638599 4.572950 15 H 4.043714 5.934441 5.610747 2.437890 4.763751 16 H 4.600989 6.001072 4.920653 3.718864 5.560414 17 C 4.218664 4.573399 2.636349 4.657782 5.304886 18 H 4.919158 5.560838 3.716900 4.922950 6.002023 19 H 4.879119 4.766479 2.437196 5.613737 5.937674 11 12 13 14 15 11 O 0.000000 12 S 1.407129 0.000000 13 O 2.626749 1.407466 0.000000 14 C 4.021439 4.332444 4.641395 0.000000 15 H 4.350285 4.951918 5.406626 1.080241 0.000000 16 H 4.608260 4.713871 4.703265 1.080287 1.801002 17 C 4.585504 3.929494 3.592887 2.942323 4.022359 18 H 5.027906 4.523948 4.082011 2.700947 3.723734 19 H 5.192249 4.285721 3.720445 4.022141 5.102266 16 17 18 19 16 H 0.000000 17 C 2.701181 0.000000 18 H 2.085054 1.080587 0.000000 19 H 3.723049 1.080406 1.800756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2072005 0.8322432 0.7539519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8741915837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000572 -0.000138 0.000432 Rot= 1.000000 0.000028 0.000033 0.000017 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) = -0.118536798493E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.77D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.94D-08 Max=6.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.87D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000355995 -0.000067898 0.000277663 2 6 -0.000334704 -0.000059029 0.000253843 3 6 -0.000226034 -0.000047680 0.000166833 4 6 -0.000187804 -0.000047498 0.000137716 5 6 -0.000231378 -0.000054102 0.000180281 6 6 -0.000306131 -0.000059566 0.000240071 7 1 -0.000035760 -0.000005686 0.000027060 8 1 -0.000031929 -0.000005254 0.000024109 9 1 -0.000017496 -0.000004466 0.000013980 10 1 -0.000028833 -0.000004550 0.000022513 11 8 0.000729780 0.000190367 -0.000603334 12 16 0.001050602 0.000203865 -0.000861573 13 8 0.000289561 0.000060649 -0.000096843 14 6 -0.000116233 -0.000046288 0.000089084 15 1 -0.000007527 -0.000003798 0.000006259 16 1 -0.000006916 -0.000004154 0.000005175 17 6 -0.000162058 -0.000038200 0.000103071 18 1 -0.000004853 -0.000003645 0.000003977 19 1 -0.000016292 -0.000003067 0.000010116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050602 RMS 0.000256680 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 = 0.000000019 at pt 57 Maximum DWI gradient std dev = 0.003226061 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 10.39196 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019774 -1.318083 1.747575 2 6 0 -0.147173 0.018086 1.793143 3 6 0 -1.028680 0.731131 0.851789 4 6 0 -1.693945 -0.081088 -0.201338 5 6 0 -1.470876 -1.537517 -0.168001 6 6 0 -0.666587 -2.120088 0.741920 7 1 0 0.661389 -1.843974 2.452925 8 1 0 0.352930 0.630776 2.543977 9 1 0 -1.983802 -2.123062 -0.932052 10 1 0 -0.498310 -3.195453 0.757998 11 8 0 1.376467 -0.709067 -1.653320 12 16 0 1.855839 0.215343 -0.707158 13 8 0 2.012209 1.609359 -0.593879 14 6 0 -2.459586 0.461964 -1.162418 15 1 0 -2.941493 -0.118402 -1.935621 16 1 0 -2.653480 1.521219 -1.248429 17 6 0 -1.206031 2.057760 0.968076 18 1 0 -1.841434 2.637451 0.313952 19 1 0 -0.719911 2.659090 1.722624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347329 0.000000 3 C 2.470014 1.473647 0.000000 4 C 2.874935 2.525925 1.487062 0.000000 5 C 2.437133 2.831638 2.526316 1.473790 0.000000 6 C 1.457960 2.438575 2.876219 2.470369 1.346932 7 H 1.088921 2.134561 3.471475 3.962383 3.392598 8 H 2.131501 1.090524 2.186874 3.497599 3.922063 9 H 3.441324 3.922297 3.498681 2.188063 1.090748 10 H 2.184535 3.394356 3.963351 3.471187 2.133568 11 O 3.711820 3.837752 3.759584 3.453989 3.316604 12 S 3.427572 3.209747 3.319157 3.597873 3.798716 13 O 4.245247 3.590676 3.479690 4.092343 4.713393 14 C 4.217091 3.778839 2.485352 1.343423 2.442199 15 H 4.875887 4.661602 3.485716 2.136704 2.702052 16 H 4.917720 4.218074 2.770402 2.141143 3.452787 17 C 3.675123 2.441759 1.343473 2.486012 3.779791 18 H 4.600611 3.452478 2.141003 2.770872 4.218998 19 H 4.045450 2.703314 2.137924 3.486968 4.663681 6 7 8 9 10 6 C 0.000000 7 H 2.183414 0.000000 8 H 3.442975 2.495560 0.000000 9 H 2.130082 4.304997 5.012656 0.000000 10 H 1.088570 2.458491 4.307477 2.492585 0.000000 11 O 3.449961 4.319791 4.523285 3.716318 3.938446 12 S 3.730510 3.956466 3.605718 4.501285 4.395706 13 O 4.782163 4.799296 3.681980 5.478452 5.587172 14 C 3.675369 5.303634 4.655761 2.638522 4.572887 15 H 4.043658 5.934450 5.610819 2.437824 4.763714 16 H 4.600907 6.001075 4.920745 3.718783 5.560351 17 C 4.218597 4.573353 2.636306 4.657755 5.304832 18 H 4.919106 5.560800 3.716852 4.922935 6.001994 19 H 4.879054 4.766437 2.437144 5.613707 5.937616 11 12 13 14 15 11 O 0.000000 12 S 1.406966 0.000000 13 O 2.627105 1.407325 0.000000 14 C 4.040744 4.346376 4.651527 0.000000 15 H 4.367306 4.963356 5.415218 1.080232 0.000000 16 H 4.623699 4.725701 4.712203 1.080284 1.800983 17 C 4.603949 3.946638 3.605251 2.942273 4.022308 18 H 5.042245 4.536420 4.090440 2.700838 3.723632 19 H 5.209250 4.302352 3.732640 4.022101 5.102219 16 17 18 19 16 H 0.000000 17 C 2.701088 0.000000 18 H 2.084809 1.080582 0.000000 19 H 3.722982 1.080395 1.800733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2055385 0.8238547 0.7477837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4184030146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000570 -0.000132 0.000439 Rot= 1.000000 0.000025 0.000037 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119856316365E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.64D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.34D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.87D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.85D-09 Max=2.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339980 -0.000062600 0.000268298 2 6 -0.000326516 -0.000054056 0.000249653 3 6 -0.000213349 -0.000043022 0.000160735 4 6 -0.000169079 -0.000042316 0.000127691 5 6 -0.000194604 -0.000047347 0.000157052 6 6 -0.000273274 -0.000051393 0.000217985 7 1 -0.000035115 -0.000005131 0.000026242 8 1 -0.000032487 -0.000005101 0.000024191 9 1 -0.000012963 -0.000003670 0.000011221 10 1 -0.000025013 -0.000004005 0.000019924 11 8 0.000663970 0.000177251 -0.000561804 12 16 0.000979913 0.000182446 -0.000809734 13 8 0.000273280 0.000049019 -0.000100672 14 6 -0.000109841 -0.000042420 0.000086471 15 1 -0.000006530 -0.000003391 0.000005864 16 1 -0.000007717 -0.000003668 0.000005809 17 6 -0.000151530 -0.000034155 0.000097582 18 1 -0.000003271 -0.000003661 0.000003692 19 1 -0.000015895 -0.000002780 0.000009802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979913 RMS 0.000239066 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 = 0.000000016 at pt 63 Maximum DWI gradient std dev = 0.003461755 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 10.69862 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008593 -1.319988 1.756511 2 6 0 -0.158029 0.016189 1.801623 3 6 0 -1.035686 0.729673 0.857044 4 6 0 -1.699309 -0.082469 -0.197164 5 6 0 -1.476936 -1.538959 -0.163132 6 6 0 -0.675248 -2.121737 0.748918 7 1 0 0.647858 -1.846140 2.463769 8 1 0 0.340261 0.628696 2.553781 9 1 0 -1.988419 -2.124403 -0.928224 10 1 0 -0.507622 -3.197203 0.765696 11 8 0 1.392444 -0.704928 -1.667185 12 16 0 1.867793 0.217293 -0.717083 13 8 0 2.019025 1.611119 -0.596365 14 6 0 -2.463230 0.460620 -1.159598 15 1 0 -2.944046 -0.119717 -1.933490 16 1 0 -2.656772 1.519902 -1.246032 17 6 0 -1.210951 2.056752 0.971304 18 1 0 -1.843310 2.636878 0.314627 19 1 0 -0.726074 2.658029 1.726678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347282 0.000000 3 C 2.469954 1.473625 0.000000 4 C 2.874931 2.525950 1.487052 0.000000 5 C 2.437165 2.831654 2.526292 1.473760 0.000000 6 C 1.457973 2.438531 2.876134 2.470300 1.346910 7 H 1.088902 2.134517 3.471412 3.962359 3.392597 8 H 2.131434 1.090504 2.186857 3.497613 3.922059 9 H 3.441358 3.922311 3.498661 2.188042 1.090745 10 H 2.184520 3.394296 3.963275 3.471135 2.133556 11 O 3.743667 3.867377 3.784921 3.479562 3.345314 12 S 3.455218 3.238561 3.342245 3.617235 3.818180 13 O 4.262541 3.610223 3.495798 4.105314 4.725719 14 C 4.217128 3.778928 2.485380 1.343429 2.442137 15 H 4.875944 4.661698 3.485739 2.136723 2.702004 16 H 4.917765 4.218183 2.770435 2.141134 3.452726 17 C 3.675080 2.441715 1.343470 2.485976 3.779792 18 H 4.600583 3.452440 2.141005 2.770833 4.219016 19 H 4.045398 2.703258 2.137914 3.486930 4.663676 6 7 8 9 10 6 C 0.000000 7 H 2.183410 0.000000 8 H 3.442915 2.495501 0.000000 9 H 2.130077 4.304997 5.012650 0.000000 10 H 1.088580 2.458446 4.307395 2.492594 0.000000 11 O 3.481415 4.349891 4.549966 3.740483 3.967442 12 S 3.753302 3.982941 3.633340 4.516469 4.415881 13 O 4.796155 4.816343 3.702272 5.488521 5.599920 14 C 3.675306 5.303659 4.655856 2.638432 4.572835 15 H 4.043616 5.934491 5.610917 2.437734 4.763683 16 H 4.600848 6.001120 4.920878 3.718691 5.560304 17 C 4.218554 4.573312 2.636255 4.657759 5.304808 18 H 4.919085 5.560772 3.716799 4.922960 6.002002 19 H 4.879012 4.766395 2.437081 5.613704 5.937587 11 12 13 14 15 11 O 0.000000 12 S 1.406819 0.000000 13 O 2.627419 1.407194 0.000000 14 C 4.059848 4.360366 4.661704 0.000000 15 H 4.383894 4.974637 5.423630 1.080223 0.000000 16 H 4.639330 4.737961 4.721595 1.080282 1.800965 17 C 4.622354 3.963953 3.617861 2.942207 4.022245 18 H 5.056219 4.548748 4.098746 2.700693 3.723502 19 H 5.226461 4.319410 3.745412 4.022052 5.102166 16 17 18 19 16 H 0.000000 17 C 2.700960 0.000000 18 H 2.084469 1.080578 0.000000 19 H 3.722893 1.080384 1.800709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2038650 0.8155831 0.7416879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.9671193747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000567 -0.000127 0.000446 Rot= 1.000000 0.000023 0.000041 0.000011 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) = -0.121086030792E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.51D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.31D-07 Max=2.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.81D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.68D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.83D-09 Max=2.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324917 -0.000057879 0.000258967 2 6 -0.000318293 -0.000049392 0.000244994 3 6 -0.000201159 -0.000038744 0.000154910 4 6 -0.000151879 -0.000037703 0.000118580 5 6 -0.000161529 -0.000041368 0.000136535 6 6 -0.000243348 -0.000043798 0.000198145 7 1 -0.000034548 -0.000004603 0.000025296 8 1 -0.000033020 -0.000005048 0.000023991 9 1 -0.000008820 -0.000002817 0.000009022 10 1 -0.000021548 -0.000003451 0.000017650 11 8 0.000606354 0.000165359 -0.000524967 12 16 0.000910175 0.000162550 -0.000760723 13 8 0.000258511 0.000038807 -0.000103234 14 6 -0.000103606 -0.000038827 0.000083837 15 1 -0.000005595 -0.000002984 0.000005528 16 1 -0.000008350 -0.000003311 0.000006330 17 6 -0.000141248 -0.000030494 0.000092192 18 1 -0.000001702 -0.000003768 0.000003534 19 1 -0.000015476 -0.000002527 0.000009414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910175 RMS 0.000222740 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 = 0.000000013 at pt 63 Maximum DWI gradient std dev = 0.003811051 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 11.00528 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002841 -1.321855 1.765768 2 6 0 -0.169344 0.014305 1.810548 3 6 0 -1.042776 0.728259 0.862447 4 6 0 -1.704478 -0.083789 -0.193028 5 6 0 -1.482324 -1.540277 -0.158640 6 6 0 -0.683491 -2.123278 0.755741 7 1 0 0.633778 -1.848286 2.475173 8 1 0 0.326666 0.626573 2.564378 9 1 0 -1.991813 -2.125561 -0.925180 10 1 0 -0.516209 -3.198799 0.772994 11 8 0 1.408106 -0.700788 -1.681092 12 16 0 1.879662 0.219131 -0.727072 13 8 0 2.025940 1.612716 -0.599083 14 6 0 -2.466901 0.459299 -1.156659 15 1 0 -2.946421 -0.120992 -1.931377 16 1 0 -2.660503 1.518557 -1.243231 17 6 0 -1.215852 2.055805 0.974575 18 1 0 -1.844852 2.636400 0.315097 19 1 0 -0.732431 2.657011 1.730922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347239 0.000000 3 C 2.469903 1.473604 0.000000 4 C 2.874936 2.525980 1.487044 0.000000 5 C 2.437195 2.831668 2.526277 1.473734 0.000000 6 C 1.457984 2.438489 2.876063 2.470242 1.346892 7 H 1.088885 2.134474 3.471355 3.962346 3.392599 8 H 2.131367 1.090485 2.186842 3.497634 3.922054 9 H 3.441388 3.922325 3.498653 2.188022 1.090744 10 H 2.184506 3.394242 3.963214 3.471091 2.133545 11 O 3.775889 3.897596 3.810327 3.504740 3.373009 12 S 3.483203 3.268011 3.365476 3.636348 3.836871 13 O 4.280207 3.630497 3.512172 4.118133 4.737432 14 C 4.217188 3.779035 2.485410 1.343435 2.442077 15 H 4.876024 4.661809 3.485763 2.136741 2.701952 16 H 4.917843 4.218319 2.770468 2.141127 3.452667 17 C 3.675047 2.441670 1.343468 2.485943 3.779813 18 H 4.600568 3.452403 2.141009 2.770798 4.219062 19 H 4.045354 2.703202 2.137907 3.486895 4.663690 6 7 8 9 10 6 C 0.000000 7 H 2.183406 0.000000 8 H 3.442857 2.495437 0.000000 9 H 2.130073 4.304999 5.012644 0.000000 10 H 1.088589 2.458408 4.307316 2.492598 0.000000 11 O 3.512322 4.380739 4.577709 3.763088 3.995696 12 S 3.775628 4.010090 3.662165 4.530469 4.435386 13 O 4.809803 4.834015 3.723909 5.497580 5.612111 14 C 3.675259 5.303712 4.655976 2.638331 4.572793 15 H 4.043588 5.934564 5.611039 2.437622 4.763659 16 H 4.600808 6.001205 4.921047 3.718588 5.560271 17 C 4.218534 4.573277 2.636198 4.657790 5.304809 18 H 4.919092 5.560751 3.716740 4.923023 6.002042 19 H 4.878989 4.766355 2.437009 5.613725 5.937583 11 12 13 14 15 11 O 0.000000 12 S 1.406688 0.000000 13 O 2.627691 1.407073 0.000000 14 C 4.078788 4.374339 4.671924 0.000000 15 H 4.400081 4.985691 5.431861 1.080215 0.000000 16 H 4.655191 4.750582 4.731442 1.080280 1.800949 17 C 4.640747 3.981354 3.630695 2.942127 4.022172 18 H 5.069845 4.560845 4.106906 2.700515 3.723347 19 H 5.243906 4.336821 3.758735 4.021995 5.102106 16 17 18 19 16 H 0.000000 17 C 2.700799 0.000000 18 H 2.084045 1.080575 0.000000 19 H 3.722784 1.080373 1.800685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2021829 0.8074391 0.7356730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.5206678434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000563 -0.000121 0.000453 Rot= 1.000000 0.000020 0.000046 0.000008 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) = -0.122233641039E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.38D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.28D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.74D-08 Max=6.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000310583 -0.000053688 0.000249478 2 6 -0.000309779 -0.000045008 0.000239647 3 6 -0.000189338 -0.000034838 0.000149226 4 6 -0.000136068 -0.000033612 0.000110236 5 6 -0.000131906 -0.000036076 0.000118501 6 6 -0.000216141 -0.000036727 0.000180339 7 1 -0.000034034 -0.000004100 0.000024202 8 1 -0.000033489 -0.000005093 0.000023485 9 1 -0.000005031 -0.000001901 0.000007340 10 1 -0.000018416 -0.000002873 0.000015665 11 8 0.000555967 0.000154675 -0.000491974 12 16 0.000841219 0.000143933 -0.000713966 13 8 0.000245130 0.000029952 -0.000104698 14 6 -0.000097544 -0.000035509 0.000081154 15 1 -0.000004736 -0.000002579 0.000005258 16 1 -0.000008822 -0.000003090 0.000006741 17 6 -0.000131227 -0.000027198 0.000086903 18 1 -0.000000163 -0.000003961 0.000003498 19 1 -0.000015038 -0.000002310 0.000008964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841219 RMS 0.000207496 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 = 0.000000011 at pt 18 Maximum DWI gradient std dev = 0.004356318 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 11.31194 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014516 -1.323681 1.775333 2 6 0 -0.181103 0.012436 1.819904 3 6 0 -1.049933 0.726892 0.867990 4 6 0 -1.709442 -0.085045 -0.188932 5 6 0 -1.487035 -1.541470 -0.154515 6 6 0 -0.691308 -2.124711 0.762393 7 1 0 0.619160 -1.850413 2.487122 8 1 0 0.312159 0.624412 2.575745 9 1 0 -1.993990 -2.126536 -0.922899 10 1 0 -0.524069 -3.200244 0.779901 11 8 0 1.423506 -0.696649 -1.695073 12 16 0 1.891377 0.220859 -0.737097 13 8 0 2.032965 1.614146 -0.602023 14 6 0 -2.470589 0.458002 -1.153604 15 1 0 -2.948614 -0.122228 -1.929281 16 1 0 -2.664658 1.517185 -1.240036 17 6 0 -1.220712 2.054921 0.977881 18 1 0 -1.846037 2.636017 0.315360 19 1 0 -0.738955 2.656040 1.735341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347199 0.000000 3 C 2.469860 1.473586 0.000000 4 C 2.874949 2.526014 1.487036 0.000000 5 C 2.437223 2.831680 2.526270 1.473711 0.000000 6 C 1.457993 2.438449 2.876004 2.470193 1.346875 7 H 1.088869 2.134433 3.471305 3.962345 3.392602 8 H 2.131301 1.090467 2.186830 3.497662 3.922049 9 H 3.441417 3.922338 3.498654 2.188005 1.090743 10 H 2.184494 3.394192 3.963166 3.471053 2.133534 11 O 3.808516 3.928439 3.835839 3.529573 3.399749 12 S 3.511458 3.298009 3.388758 3.655128 3.854721 13 O 4.298236 3.651480 3.528799 4.130800 4.748535 14 C 4.217269 3.779157 2.485439 1.343442 2.442016 15 H 4.876124 4.661935 3.485788 2.136760 2.701898 16 H 4.917949 4.218478 2.770501 2.141121 3.452611 17 C 3.675023 2.441626 1.343467 2.485913 3.779852 18 H 4.600565 3.452367 2.141014 2.770766 4.219130 19 H 4.045317 2.703145 2.137901 3.486864 4.663719 6 7 8 9 10 6 C 0.000000 7 H 2.183404 0.000000 8 H 3.442800 2.495368 0.000000 9 H 2.130069 4.305002 5.012640 0.000000 10 H 1.088598 2.458377 4.307241 2.492598 0.000000 11 O 3.542731 4.412358 4.606537 3.784192 4.023248 12 S 3.797424 4.037857 3.692114 4.543222 4.454166 13 O 4.823106 4.852302 3.746860 5.505637 5.623743 14 C 3.675227 5.303792 4.656117 2.638221 4.572761 15 H 4.043572 5.934665 5.611183 2.437491 4.763640 16 H 4.600787 6.001323 4.921247 3.718478 5.560252 17 C 4.218534 4.573245 2.636137 4.657844 5.304834 18 H 4.919123 5.560737 3.716679 4.923118 6.002111 19 H 4.878983 4.766316 2.436930 5.613768 5.937601 11 12 13 14 15 11 O 0.000000 12 S 1.406572 0.000000 13 O 2.627922 1.406962 0.000000 14 C 4.097606 4.388218 4.682191 0.000000 15 H 4.415908 4.996451 5.439921 1.080208 0.000000 16 H 4.671317 4.763493 4.741743 1.080279 1.800934 17 C 4.659154 3.998754 3.643734 2.942035 4.022091 18 H 5.083150 4.572627 4.114908 2.700309 3.723171 19 H 5.261607 4.354504 3.772580 4.021932 5.102041 16 17 18 19 16 H 0.000000 17 C 2.700611 0.000000 18 H 2.083551 1.080573 0.000000 19 H 3.722660 1.080361 1.800661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2004969 0.7994312 0.7297458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.0793248103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000558 -0.000115 0.000459 Rot= 1.000000 0.000018 0.000049 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123305572413E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.25D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.25D-07 Max=2.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.68D-08 Max=6.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.80D-09 Max=2.29D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000296778 -0.000049976 0.000239669 2 6 -0.000300808 -0.000040888 0.000233494 3 6 -0.000177806 -0.000031262 0.000143593 4 6 -0.000121535 -0.000030012 0.000102530 5 6 -0.000105487 -0.000031395 0.000102721 6 6 -0.000191432 -0.000030132 0.000164356 7 1 -0.000033548 -0.000003618 0.000022953 8 1 -0.000033870 -0.000005227 0.000022671 9 1 -0.000001582 -0.000000920 0.000006137 10 1 -0.000015593 -0.000002267 0.000013950 11 8 0.000511867 0.000145124 -0.000462098 12 16 0.000773020 0.000126421 -0.000668987 13 8 0.000233008 0.000022403 -0.000105220 14 6 -0.000091656 -0.000032457 0.000078415 15 1 -0.000003942 -0.000002176 0.000005036 16 1 -0.000009150 -0.000003004 0.000007055 17 6 -0.000121459 -0.000024260 0.000081694 18 1 0.000001328 -0.000004231 0.000003584 19 1 -0.000014576 -0.000002123 0.000008448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773020 RMS 0.000193166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005162806 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 11.61860 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026420 -1.325467 1.785193 2 6 0 -0.193285 0.010582 1.829667 3 6 0 -1.057141 0.725571 0.873662 4 6 0 -1.714195 -0.086239 -0.184877 5 6 0 -1.491075 -1.542540 -0.150744 6 6 0 -0.698700 -2.126037 0.768880 7 1 0 0.604019 -1.852519 2.499592 8 1 0 0.296767 0.622216 2.587847 9 1 0 -1.994967 -2.127334 -0.921349 10 1 0 -0.531205 -3.201537 0.786433 11 8 0 1.438698 -0.692510 -1.709163 12 16 0 1.902867 0.222474 -0.747129 13 8 0 2.040117 1.615409 -0.605176 14 6 0 -2.474285 0.456726 -1.150438 15 1 0 -2.950624 -0.123427 -1.927198 16 1 0 -2.669219 1.515783 -1.236462 17 6 0 -1.225509 2.054100 0.981213 18 1 0 -1.846847 2.635727 0.315418 19 1 0 -0.745617 2.655117 1.739921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347163 0.000000 3 C 2.469824 1.473568 0.000000 4 C 2.874969 2.526050 1.487030 0.000000 5 C 2.437250 2.831691 2.526269 1.473690 0.000000 6 C 1.458000 2.438412 2.875956 2.470153 1.346860 7 H 1.088854 2.134394 3.471260 3.962352 3.392607 8 H 2.131237 1.090451 2.186820 3.497696 3.922044 9 H 3.441444 3.922350 3.498663 2.187988 1.090744 10 H 2.184484 3.394147 3.963130 3.471022 2.133523 11 O 3.841579 3.959928 3.861496 3.554117 3.425608 12 S 3.539905 3.328458 3.411997 3.673496 3.871666 13 O 4.316617 3.673148 3.545671 4.143322 4.759041 14 C 4.217367 3.779289 2.485468 1.343449 2.441957 15 H 4.876240 4.662072 3.485813 2.136779 2.701843 16 H 4.918078 4.218653 2.770533 2.141115 3.452557 17 C 3.675006 2.441583 1.343467 2.485886 3.779904 18 H 4.600571 3.452333 2.141020 2.770738 4.219218 19 H 4.045287 2.703090 2.137896 3.486836 4.663759 6 7 8 9 10 6 C 0.000000 7 H 2.183404 0.000000 8 H 3.442744 2.495296 0.000000 9 H 2.130066 4.305007 5.012636 0.000000 10 H 1.088607 2.458353 4.307170 2.492595 0.000000 11 O 3.572697 4.444765 4.636465 3.803870 4.050152 12 S 3.818631 4.066178 3.723093 4.554675 4.472178 13 O 4.836069 4.871189 3.771086 5.512712 5.634824 14 C 3.675206 5.303893 4.656274 2.638104 4.572736 15 H 4.043568 5.934789 5.611343 2.437346 4.763627 16 H 4.600782 6.001470 4.921471 3.718362 5.560244 17 C 4.218549 4.573218 2.636075 4.657918 5.304877 18 H 4.919173 5.560729 3.716617 4.923239 6.002201 19 H 4.878991 4.766277 2.436849 5.613828 5.937635 11 12 13 14 15 11 O 0.000000 12 S 1.406470 0.000000 13 O 2.628114 1.406860 0.000000 14 C 4.116352 4.401930 4.692513 0.000000 15 H 4.431427 5.006854 5.447825 1.080201 0.000000 16 H 4.687749 4.776617 4.752504 1.080278 1.800920 17 C 4.677605 4.016063 3.656965 2.941934 4.022002 18 H 5.096165 4.584011 4.122746 2.700084 3.722980 19 H 5.279585 4.372373 3.786923 4.021864 5.101973 16 17 18 19 16 H 0.000000 17 C 2.700401 0.000000 18 H 2.083003 1.080571 0.000000 19 H 3.722524 1.080350 1.800637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1988135 0.7915666 0.7239116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.6433143478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000552 -0.000110 0.000465 Rot= 1.000000 0.000016 0.000053 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124307173532E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.13D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.22D-07 Max=2.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.62D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.92D-09 Max=9.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283329 -0.000046704 0.000229432 2 6 -0.000291308 -0.000037016 0.000226503 3 6 -0.000166509 -0.000027992 0.000137941 4 6 -0.000108181 -0.000026860 0.000095379 5 6 -0.000082038 -0.000027246 0.000088973 6 6 -0.000169002 -0.000023981 0.000149998 7 1 -0.000033067 -0.000003157 0.000021550 8 1 -0.000034147 -0.000005441 0.000021557 9 1 0.000001542 0.000000117 0.000005373 10 1 -0.000013059 -0.000001634 0.000012474 11 8 0.000473192 0.000136659 -0.000434652 12 16 0.000705662 0.000109880 -0.000625531 13 8 0.000222014 0.000016060 -0.000104938 14 6 -0.000085939 -0.000029666 0.000075595 15 1 -0.000003221 -0.000001782 0.000004861 16 1 -0.000009339 -0.000003043 0.000007276 17 6 -0.000111945 -0.000021660 0.000076554 18 1 0.000002766 -0.000004570 0.000003778 19 1 -0.000014091 -0.000001967 0.000007877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705662 RMS 0.000179621 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 = 0.000000008 at pt 22 Maximum DWI gradient std dev = 0.006259628 at pt 34 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 = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 11.92526 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038538 -1.327212 1.795331 2 6 0 -0.205870 0.008744 1.839813 3 6 0 -1.064384 0.724297 0.879451 4 6 0 -1.718733 -0.087372 -0.180863 5 6 0 -1.494450 -1.543490 -0.147311 6 6 0 -0.705668 -2.127256 0.775207 7 1 0 0.588373 -1.854605 2.512556 8 1 0 0.280520 0.619986 2.600642 9 1 0 -1.994768 -2.127956 -0.920491 10 1 0 -0.537628 -3.202682 0.792608 11 8 0 1.453742 -0.688366 -1.723392 12 16 0 1.914064 0.223979 -0.757141 13 8 0 2.047414 1.616505 -0.608533 14 6 0 -2.477981 0.455469 -1.147164 15 1 0 -2.952453 -0.124594 -1.925125 16 1 0 -2.674168 1.514349 -1.232525 17 6 0 -1.230222 2.053341 0.984562 18 1 0 -1.847267 2.635527 0.315273 19 1 0 -0.752388 2.654243 1.744642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347130 0.000000 3 C 2.469795 1.473553 0.000000 4 C 2.874995 2.526088 1.487025 0.000000 5 C 2.437275 2.831701 2.526273 1.473672 0.000000 6 C 1.458007 2.438376 2.875917 2.470121 1.346848 7 H 1.088840 2.134356 3.471221 3.962367 3.392615 8 H 2.131175 1.090437 2.186812 3.497733 3.922039 9 H 3.441470 3.922362 3.498679 2.187974 1.090746 10 H 2.184475 3.394107 3.963103 3.470996 2.133513 11 O 3.875104 3.992080 3.887334 3.578434 3.450668 12 S 3.568467 3.359258 3.435099 3.691375 3.887648 13 O 4.335346 3.695481 3.562782 4.155714 4.768972 14 C 4.217476 3.779428 2.485496 1.343455 2.441900 15 H 4.876370 4.662216 3.485838 2.136797 2.701789 16 H 4.918223 4.218838 2.770564 2.141111 3.452506 17 C 3.674996 2.441542 1.343469 2.485862 3.779966 18 H 4.600584 3.452302 2.141028 2.770713 4.219318 19 H 4.045261 2.703036 2.137894 3.486810 4.663808 6 7 8 9 10 6 C 0.000000 7 H 2.183406 0.000000 8 H 3.442690 2.495222 0.000000 9 H 2.130064 4.305014 5.012634 0.000000 10 H 1.088615 2.458335 4.307104 2.492590 0.000000 11 O 3.602284 4.477971 4.667495 3.822210 4.076469 12 S 3.839191 4.094982 3.754996 4.564784 4.489379 13 O 4.848705 4.890664 3.796547 5.518835 5.645370 14 C 3.675197 5.304010 4.656441 2.637984 4.572719 15 H 4.043574 5.934931 5.611514 2.437193 4.763621 16 H 4.600789 6.001638 4.921711 3.718243 5.560247 17 C 4.218575 4.573193 2.636013 4.658004 5.304933 18 H 4.919236 5.560726 3.716557 4.923377 6.002307 19 H 4.879008 4.766240 2.436768 5.613900 5.937682 11 12 13 14 15 11 O 0.000000 12 S 1.406382 0.000000 13 O 2.628267 1.406768 0.000000 14 C 4.135075 4.415401 4.702907 0.000000 15 H 4.446694 5.016840 5.455595 1.080195 0.000000 16 H 4.704524 4.789877 4.763732 1.080278 1.800908 17 C 4.696130 4.033191 3.670378 2.941827 4.021910 18 H 5.108921 4.594915 4.130419 2.699847 3.722779 19 H 5.297859 4.390338 3.801739 4.021793 5.101903 16 17 18 19 16 H 0.000000 17 C 2.700179 0.000000 18 H 2.082423 1.080570 0.000000 19 H 3.722381 1.080339 1.800613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1971400 0.7838510 0.7181745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2128194224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000546 -0.000104 0.000470 Rot= 1.000000 0.000014 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) = -0.125242937557E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.01D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.56D-08 Max=6.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.83D-09 Max=9.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270139 -0.000043825 0.000218745 2 6 -0.000281257 -0.000033372 0.000218685 3 6 -0.000155431 -0.000024998 0.000132257 4 6 -0.000095928 -0.000024117 0.000088699 5 6 -0.000061346 -0.000023577 0.000077065 6 6 -0.000148642 -0.000018244 0.000137067 7 1 -0.000032574 -0.000002720 0.000020000 8 1 -0.000034311 -0.000005727 0.000020169 9 1 0.000004352 0.000001201 0.000004985 10 1 -0.000010786 -0.000000976 0.000011213 11 8 0.000439139 0.000129207 -0.000409057 12 16 0.000639379 0.000094194 -0.000583489 13 8 0.000212009 0.000010859 -0.000103966 14 6 -0.000080383 -0.000027123 0.000072696 15 1 -0.000002565 -0.000001395 0.000004724 16 1 -0.000009401 -0.000003198 0.000007411 17 6 -0.000102675 -0.000019382 0.000071470 18 1 0.000004139 -0.000004970 0.000004071 19 1 -0.000013581 -0.000001836 0.000007254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639379 RMS 0.000166777 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 = 0.000000009 at pt 20 Maximum DWI gradient std dev = 0.007685079 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 12.23192 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050857 -1.328918 1.805726 2 6 0 -0.218835 0.006923 1.850314 3 6 0 -1.071646 0.723070 0.885346 4 6 0 -1.723052 -0.088446 -0.176889 5 6 0 -1.497174 -1.544320 -0.144196 6 6 0 -0.712216 -2.128370 0.781382 7 1 0 0.572244 -1.856674 2.525980 8 1 0 0.263451 0.617723 2.614087 9 1 0 -1.993424 -2.128405 -0.920285 10 1 0 -0.543350 -3.203681 0.798447 11 8 0 1.468695 -0.684213 -1.737787 12 16 0 1.924900 0.225374 -0.767101 13 8 0 2.054879 1.617436 -0.612088 14 6 0 -2.481671 0.454228 -1.143787 15 1 0 -2.954103 -0.125732 -1.923057 16 1 0 -2.679484 1.512878 -1.228242 17 6 0 -1.234830 2.052642 0.987919 18 1 0 -1.847279 2.635414 0.314929 19 1 0 -0.759235 2.653418 1.749487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347099 0.000000 3 C 2.469771 1.473538 0.000000 4 C 2.875025 2.526126 1.487021 0.000000 5 C 2.437300 2.831709 2.526280 1.473655 0.000000 6 C 1.458013 2.438343 2.875884 2.470094 1.346837 7 H 1.088828 2.134321 3.471186 3.962387 3.392624 8 H 2.131114 1.090425 2.186808 3.497773 3.922035 9 H 3.441495 3.922373 3.498699 2.187961 1.090749 10 H 2.184467 3.394070 3.963083 3.470975 2.133503 11 O 3.909114 4.024910 3.913388 3.602581 3.475010 12 S 3.597065 3.390307 3.457972 3.708690 3.902617 13 O 4.354418 3.718461 3.580134 4.167996 4.778358 14 C 4.217594 3.779569 2.485523 1.343462 2.441846 15 H 4.876507 4.662362 3.485863 2.136816 2.701737 16 H 4.918379 4.219028 2.770595 2.141109 3.452459 17 C 3.674990 2.441503 1.343470 2.485839 3.780033 18 H 4.600602 3.452274 2.141037 2.770691 4.219425 19 H 4.045240 2.702986 2.137892 3.486787 4.663861 6 7 8 9 10 6 C 0.000000 7 H 2.183410 0.000000 8 H 3.442639 2.495146 0.000000 9 H 2.130062 4.305024 5.012633 0.000000 10 H 1.088623 2.458322 4.307041 2.492584 0.000000 11 O 3.631552 4.511985 4.699623 3.839306 4.102260 12 S 3.859053 4.124195 3.787714 4.573511 4.505732 13 O 4.861032 4.910715 3.823198 5.524045 5.655403 14 C 3.675195 5.304135 4.656613 2.637865 4.572708 15 H 4.043588 5.935084 5.611690 2.437038 4.763621 16 H 4.600807 6.001817 4.921958 3.718126 5.560258 17 C 4.218607 4.573172 2.635956 4.658097 5.304996 18 H 4.919307 5.560727 3.716502 4.923524 6.002420 19 H 4.879030 4.766205 2.436693 5.613977 5.937735 11 12 13 14 15 11 O 0.000000 12 S 1.406308 0.000000 13 O 2.628383 1.406684 0.000000 14 C 4.153826 4.428559 4.713390 0.000000 15 H 4.461767 5.026349 5.463257 1.080190 0.000000 16 H 4.721677 4.803194 4.775434 1.080279 1.800896 17 C 4.714753 4.050049 3.683967 2.941719 4.021816 18 H 5.121450 4.605260 4.137932 2.699607 3.722576 19 H 5.316440 4.408309 3.817006 4.021723 5.101834 16 17 18 19 16 H 0.000000 17 C 2.699952 0.000000 18 H 2.081834 1.080570 0.000000 19 H 3.722239 1.080328 1.800589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1954851 0.7762891 0.7125378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7880014797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000538 -0.000099 0.000475 Rot= 1.000000 0.000013 0.000060 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126116724566E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.89D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.17D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.50D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.73D-09 Max=9.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257142 -0.000041307 0.000207617 2 6 -0.000270713 -0.000029956 0.000210129 3 6 -0.000144583 -0.000022259 0.000126538 4 6 -0.000084701 -0.000021738 0.000082436 5 6 -0.000043176 -0.000020339 0.000066794 6 6 -0.000130182 -0.000012898 0.000125394 7 1 -0.000032057 -0.000002297 0.000018318 8 1 -0.000034364 -0.000006075 0.000018533 9 1 0.000006866 0.000002318 0.000004949 10 1 -0.000008757 -0.000000298 0.000010141 11 8 0.000409008 0.000122722 -0.000384804 12 16 0.000574503 0.000079307 -0.000542905 13 8 0.000202855 0.000006675 -0.000102417 14 6 -0.000074985 -0.000024811 0.000069714 15 1 -0.000001973 -0.000001021 0.000004618 16 1 -0.000009349 -0.000003458 0.000007471 17 6 -0.000093653 -0.000017412 0.000066434 18 1 0.000005448 -0.000005423 0.000004450 19 1 -0.000013047 -0.000001730 0.000006591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574503 RMS 0.000154587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.009472879 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 12.53858 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063361 -1.330586 1.816360 2 6 0 -0.232159 0.005118 1.861143 3 6 0 -1.078911 0.721889 0.891335 4 6 0 -1.727150 -0.089464 -0.172955 5 6 0 -1.499259 -1.545034 -0.141382 6 6 0 -0.718348 -2.129381 0.787412 7 1 0 0.555651 -1.858728 2.539832 8 1 0 0.245594 0.615427 2.628135 9 1 0 -1.990968 -2.128685 -0.920687 10 1 0 -0.548387 -3.204536 0.803970 11 8 0 1.483611 -0.680044 -1.752371 12 16 0 1.935309 0.226662 -0.776982 13 8 0 2.062534 1.618208 -0.615838 14 6 0 -2.485347 0.452998 -1.140312 15 1 0 -2.955578 -0.126849 -1.920991 16 1 0 -2.685148 1.511366 -1.223633 17 6 0 -1.239310 2.052003 0.991274 18 1 0 -1.846869 2.635383 0.314390 19 1 0 -0.766127 2.652641 1.754437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347072 0.000000 3 C 2.469750 1.473525 0.000000 4 C 2.875057 2.526163 1.487017 0.000000 5 C 2.437323 2.831717 2.526289 1.473640 0.000000 6 C 1.458018 2.438312 2.875856 2.470071 1.346827 7 H 1.088817 2.134288 3.471156 3.962410 3.392635 8 H 2.131056 1.090414 2.186806 3.497813 3.922031 9 H 3.441520 3.922385 3.498720 2.187950 1.090753 10 H 2.184462 3.394038 3.963068 3.470957 2.133494 11 O 3.943624 4.058423 3.939686 3.626614 3.498715 12 S 3.625621 3.421506 3.480526 3.725372 3.916523 13 O 4.373831 3.742073 3.597727 4.180191 4.787231 14 C 4.217713 3.779707 2.485549 1.343468 2.441795 15 H 4.876648 4.662506 3.485888 2.136835 2.701688 16 H 4.918538 4.219215 2.770624 2.141107 3.452416 17 C 3.674987 2.441468 1.343472 2.485819 3.780100 18 H 4.600622 3.452250 2.141048 2.770673 4.219532 19 H 4.045221 2.702940 2.137892 3.486767 4.663913 6 7 8 9 10 6 C 0.000000 7 H 2.183416 0.000000 8 H 3.442589 2.495071 0.000000 9 H 2.130062 4.305037 5.012634 0.000000 10 H 1.088632 2.458316 4.306983 2.492577 0.000000 11 O 3.660560 4.546803 4.732840 3.855251 4.127585 12 S 3.878166 4.153741 3.821139 4.580826 4.521204 13 O 4.873073 4.931332 3.851000 5.528383 5.664947 14 C 3.675199 5.304263 4.656782 2.637751 4.572702 15 H 4.043609 5.935240 5.611865 2.436888 4.763627 16 H 4.600830 6.001998 4.922202 3.718014 5.560275 17 C 4.218641 4.573154 2.635906 4.658190 5.305060 18 H 4.919379 5.560731 3.716455 4.923670 6.002533 19 H 4.879053 4.766172 2.436630 5.614054 5.937788 11 12 13 14 15 11 O 0.000000 12 S 1.406247 0.000000 13 O 2.628464 1.406610 0.000000 14 C 4.172653 4.441334 4.723983 0.000000 15 H 4.476701 5.035326 5.470841 1.080185 0.000000 16 H 4.739239 4.816491 4.787621 1.080280 1.800886 17 C 4.733494 4.066548 3.697724 2.941612 4.021723 18 H 5.133776 4.614965 4.145287 2.699374 3.722377 19 H 5.335336 4.426196 3.832698 4.021656 5.101767 16 17 18 19 16 H 0.000000 17 C 2.699731 0.000000 18 H 2.081260 1.080570 0.000000 19 H 3.722103 1.080318 1.800565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1938577 0.7688846 0.7070040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3690200906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000530 -0.000094 0.000479 Rot= 1.000000 0.000011 0.000063 -0.000004 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) = -0.126931964055E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.77D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.14D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.44D-08 Max=6.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.65D-09 Max=8.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244336 -0.000039124 0.000196109 2 6 -0.000259767 -0.000026756 0.000200942 3 6 -0.000133982 -0.000019749 0.000120807 4 6 -0.000074433 -0.000019697 0.000076544 5 6 -0.000027318 -0.000017479 0.000057974 6 6 -0.000113454 -0.000007918 0.000114852 7 1 -0.000031515 -0.000001897 0.000016522 8 1 -0.000034312 -0.000006476 0.000016684 9 1 0.000009098 0.000003457 0.000005208 10 1 -0.000006945 0.000000393 0.000009235 11 8 0.000382170 0.000117155 -0.000361462 12 16 0.000511464 0.000065193 -0.000503958 13 8 0.000194412 0.000003383 -0.000100383 14 6 -0.000069752 -0.000022713 0.000066672 15 1 -0.000001440 -0.000000659 0.000004534 16 1 -0.000009194 -0.000003808 0.000007461 17 6 -0.000084896 -0.000015736 0.000061457 18 1 0.000006692 -0.000005926 0.000004908 19 1 -0.000012491 -0.000001642 0.000005893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511464 RMS 0.000143038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 20 Maximum DWI gradient std dev = 0.011659806 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 12.84525 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076037 -1.332219 1.827210 2 6 0 -0.245820 0.003326 1.872272 3 6 0 -1.086166 0.720752 0.897407 4 6 0 -1.731027 -0.090427 -0.169061 5 6 0 -1.500720 -1.545633 -0.138850 6 6 0 -0.724071 -2.130292 0.793303 7 1 0 0.538618 -1.860771 2.554075 8 1 0 0.226978 0.613098 2.642741 9 1 0 -1.987434 -2.128795 -0.921655 10 1 0 -0.552752 -3.205250 0.809196 11 8 0 1.498539 -0.675855 -1.767159 12 16 0 1.945232 0.227846 -0.786758 13 8 0 2.070405 1.618824 -0.619777 14 6 0 -2.489004 0.451774 -1.136744 15 1 0 -2.956882 -0.127950 -1.918922 16 1 0 -2.691139 1.509806 -1.218715 17 6 0 -1.243641 2.051419 0.994617 18 1 0 -1.846018 2.635431 0.313657 19 1 0 -0.773030 2.651911 1.759471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347047 0.000000 3 C 2.469733 1.473514 0.000000 4 C 2.875089 2.526197 1.487015 0.000000 5 C 2.437347 2.831724 2.526299 1.473627 0.000000 6 C 1.458023 2.438282 2.875830 2.470051 1.346818 7 H 1.088807 2.134257 3.471128 3.962433 3.392647 8 H 2.131001 1.090405 2.186808 3.497852 3.922029 9 H 3.441545 3.922396 3.498742 2.187941 1.090758 10 H 2.184458 3.394009 3.963055 3.470942 2.133486 11 O 3.978641 4.092619 3.966248 3.650581 3.521855 12 S 3.654060 3.452761 3.502676 3.741354 3.929326 13 O 4.393587 3.766303 3.615566 4.192322 4.795624 14 C 4.217827 3.779836 2.485574 1.343474 2.441748 15 H 4.876785 4.662644 3.485913 2.136853 2.701646 16 H 4.918691 4.219392 2.770653 2.141105 3.452378 17 C 3.674985 2.441436 1.343474 2.485799 3.780162 18 H 4.600643 3.452230 2.141059 2.770658 4.219632 19 H 4.045204 2.702902 2.137892 3.486748 4.663961 6 7 8 9 10 6 C 0.000000 7 H 2.183424 0.000000 8 H 3.442543 2.494996 0.000000 9 H 2.130063 4.305052 5.012636 0.000000 10 H 1.088641 2.458315 4.306930 2.492572 0.000000 11 O 3.689356 4.582416 4.767125 3.870132 4.152498 12 S 3.896484 4.183546 3.855163 4.586700 4.535763 13 O 4.884850 4.952503 3.879914 5.531892 5.674029 14 C 3.675206 5.304386 4.656941 2.637646 4.572700 15 H 4.043635 5.935393 5.612031 2.436751 4.763638 16 H 4.600856 6.002171 4.922432 3.717911 5.560294 17 C 4.218671 4.573137 2.635868 4.658274 5.305118 18 H 4.919445 5.560736 3.716420 4.923804 6.002637 19 H 4.879071 4.766142 2.436584 5.614122 5.937834 11 12 13 14 15 11 O 0.000000 12 S 1.406199 0.000000 13 O 2.628510 1.406545 0.000000 14 C 4.191595 4.453659 4.734709 0.000000 15 H 4.491548 5.043719 5.478376 1.080181 0.000000 16 H 4.757237 4.829693 4.800303 1.080281 1.800876 17 C 4.752366 4.082601 3.711645 2.941512 4.021636 18 H 5.145918 4.623954 4.152488 2.699158 3.722191 19 H 5.354546 4.443908 3.848793 4.021595 5.101706 16 17 18 19 16 H 0.000000 17 C 2.699525 0.000000 18 H 2.080728 1.080571 0.000000 19 H 3.721980 1.080308 1.800542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1922674 0.7616411 0.7015756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9560566695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000521 -0.000090 0.000483 Rot= 1.000000 0.000010 0.000065 -0.000006 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) = -0.127691821757E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.39D-08 Max=6.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.56D-09 Max=8.66D-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 6 -0.000231751 -0.000037245 0.000184316 2 6 -0.000248549 -0.000023770 0.000191269 3 6 -0.000123668 -0.000017447 0.000115106 4 6 -0.000065062 -0.000017959 0.000070993 5 6 -0.000013565 -0.000014959 0.000050437 6 6 -0.000098317 -0.000003291 0.000105320 7 1 -0.000030949 -0.000001520 0.000014635 8 1 -0.000034169 -0.000006926 0.000014650 9 1 0.000011065 0.000004607 0.000005717 10 1 -0.000005336 0.000001094 0.000008478 11 8 0.000358084 0.000112454 -0.000338670 12 16 0.000450746 0.000051883 -0.000466912 13 8 0.000186545 0.000000824 -0.000097946 14 6 -0.000064694 -0.000020813 0.000063581 15 1 -0.000000962 -0.000000310 0.000004472 16 1 -0.000008950 -0.000004233 0.000007393 17 6 -0.000076422 -0.000014343 0.000056553 18 1 0.000007873 -0.000006475 0.000005433 19 1 -0.000011919 -0.000001573 0.000005173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466912 RMS 0.000132139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.014284026 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 13.15191 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088870 -1.333819 1.838254 2 6 0 -0.259799 0.001544 1.883676 3 6 0 -1.093395 0.719657 0.903550 4 6 0 -1.734681 -0.091340 -0.165208 5 6 0 -1.501571 -1.546120 -0.136582 6 6 0 -0.729389 -2.131103 0.799061 7 1 0 0.521164 -1.862808 2.568673 8 1 0 0.207634 0.610731 2.657861 9 1 0 -1.982853 -2.128739 -0.923148 10 1 0 -0.556457 -3.205824 0.814142 11 8 0 1.513520 -0.671640 -1.782156 12 16 0 1.954610 0.228931 -0.796406 13 8 0 2.078512 1.619290 -0.623903 14 6 0 -2.492635 0.450552 -1.133090 15 1 0 -2.958017 -0.129040 -1.916849 16 1 0 -2.697436 1.508191 -1.213507 17 6 0 -1.247799 2.050889 0.997938 18 1 0 -1.844705 2.635553 0.312732 19 1 0 -0.779910 2.651225 1.764569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.469717 1.473504 0.000000 4 C 2.875119 2.526228 1.487013 0.000000 5 C 2.437370 2.831731 2.526307 1.473616 0.000000 6 C 1.458029 2.438255 2.875805 2.470033 1.346811 7 H 1.088799 2.134229 3.471103 3.962454 3.392661 8 H 2.130949 1.090397 2.186813 3.497887 3.922028 9 H 3.441571 3.922408 3.498760 2.187934 1.090763 10 H 2.184456 3.393983 3.963042 3.470929 2.133480 11 O 4.014163 4.127488 3.993085 3.674517 3.544488 12 S 3.682314 3.483985 3.524344 3.756575 3.940985 13 O 4.413685 3.791142 3.633655 4.204415 4.803571 14 C 4.217932 3.779952 2.485597 1.343479 2.441707 15 H 4.876914 4.662769 3.485937 2.136871 2.701611 16 H 4.918830 4.219550 2.770680 2.141105 3.452344 17 C 3.674982 2.441411 1.343476 2.485781 3.780213 18 H 4.600661 3.452216 2.141072 2.770646 4.219717 19 H 4.045188 2.702871 2.137892 3.486731 4.663998 6 7 8 9 10 6 C 0.000000 7 H 2.183435 0.000000 8 H 3.442500 2.494925 0.000000 9 H 2.130067 4.305071 5.012640 0.000000 10 H 1.088650 2.458320 4.306881 2.492569 0.000000 11 O 3.717977 4.618805 4.802454 3.884026 4.177039 12 S 3.913966 4.213537 3.889686 4.591110 4.549381 13 O 4.896385 4.974222 3.909904 5.534615 5.682672 14 C 3.675213 5.304494 4.657083 2.637555 4.572700 15 H 4.043663 5.935533 5.612182 2.436633 4.763655 16 H 4.600881 6.002325 4.922638 3.717822 5.560315 17 C 4.218692 4.573123 2.635846 4.658344 5.305164 18 H 4.919498 5.560742 3.716400 4.923917 6.002723 19 H 4.879080 4.766117 2.436561 5.614175 5.937868 11 12 13 14 15 11 O 0.000000 12 S 1.406162 0.000000 13 O 2.628522 1.406488 0.000000 14 C 4.210686 4.465474 4.745588 0.000000 15 H 4.506351 5.051479 5.485890 1.080179 0.000000 16 H 4.775686 4.842728 4.813487 1.080283 1.800866 17 C 4.771369 4.098124 3.725720 2.941424 4.021557 18 H 5.157882 4.632149 4.159532 2.698971 3.722025 19 H 5.374059 4.461357 3.865264 4.021544 5.101653 16 17 18 19 16 H 0.000000 17 C 2.699344 0.000000 18 H 2.080264 1.080573 0.000000 19 H 3.721878 1.080300 1.800518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1907238 0.7545620 0.6962548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5493301158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000511 -0.000086 0.000486 Rot= 1.000000 0.000009 0.000068 -0.000008 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) = -0.128399321845E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.63D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.08D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.34D-08 Max=6.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.48D-09 Max=8.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219455 -0.000035656 0.000172355 2 6 -0.000237194 -0.000020993 0.000181251 3 6 -0.000113693 -0.000015329 0.000109484 4 6 -0.000056538 -0.000016490 0.000065762 5 6 -0.000001711 -0.000012743 0.000044025 6 6 -0.000084656 0.000001005 0.000096708 7 1 -0.000030364 -0.000001164 0.000012680 8 1 -0.000033948 -0.000007419 0.000012464 9 1 0.000012788 0.000005759 0.000006436 10 1 -0.000003910 0.000001799 0.000007850 11 8 0.000336268 0.000108559 -0.000316150 12 16 0.000392872 0.000039455 -0.000432059 13 8 0.000179121 -0.000001184 -0.000095178 14 6 -0.000059816 -0.000019090 0.000060469 15 1 -0.000000536 0.000000023 0.000004424 16 1 -0.000008629 -0.000004724 0.000007275 17 6 -0.000068257 -0.000013223 0.000051741 18 1 0.000008996 -0.000007067 0.000006021 19 1 -0.000011338 -0.000001519 0.000004439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432059 RMS 0.000121911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.017390338 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 13.45856 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101849 -1.335391 1.849471 2 6 0 -0.274080 -0.000231 1.895327 3 6 0 -1.100585 0.718601 0.909752 4 6 0 -1.738112 -0.092205 -0.161396 5 6 0 -1.501824 -1.546497 -0.134563 6 6 0 -0.734306 -2.131819 0.804690 7 1 0 0.503309 -1.864845 2.583589 8 1 0 0.187589 0.608322 2.673451 9 1 0 -1.977258 -2.128515 -0.925128 10 1 0 -0.559514 -3.206261 0.818824 11 8 0 1.528583 -0.667398 -1.797357 12 16 0 1.963395 0.229922 -0.805907 13 8 0 2.086877 1.619615 -0.628210 14 6 0 -2.496232 0.449326 -1.129354 15 1 0 -2.958987 -0.130125 -1.914769 16 1 0 -2.704021 1.506516 -1.208027 17 6 0 -1.251758 2.050408 1.001226 18 1 0 -1.842907 2.635744 0.311614 19 1 0 -0.786731 2.650582 1.769713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347004 0.000000 3 C 2.469702 1.473495 0.000000 4 C 2.875144 2.526253 1.487012 0.000000 5 C 2.437393 2.831739 2.526312 1.473606 0.000000 6 C 1.458035 2.438229 2.875777 2.470014 1.346804 7 H 1.088791 2.134203 3.471080 3.962469 3.392676 8 H 2.130901 1.090391 2.186821 3.497916 3.922028 9 H 3.441599 3.922420 3.498773 2.187930 1.090769 10 H 2.184455 3.393959 3.963025 3.470917 2.133474 11 O 4.050171 4.163006 4.020194 3.698447 3.566660 12 S 3.710320 3.515100 3.545457 3.770983 3.951469 13 O 4.434128 3.816576 3.651995 4.216489 4.811104 14 C 4.218019 3.780047 2.485618 1.343483 2.441673 15 H 4.877029 4.662878 3.485960 2.136889 2.701586 16 H 4.918946 4.219681 2.770705 2.141105 3.452317 17 C 3.674976 2.441392 1.343477 2.485764 3.780248 18 H 4.600675 3.452207 2.141086 2.770637 4.219780 19 H 4.045171 2.702851 2.137893 3.486716 4.664021 6 7 8 9 10 6 C 0.000000 7 H 2.183449 0.000000 8 H 3.442460 2.494857 0.000000 9 H 2.130073 4.305093 5.012645 0.000000 10 H 1.088659 2.458330 4.306838 2.492569 0.000000 11 O 3.746444 4.655938 4.838786 3.896994 4.201235 12 S 3.930577 4.243652 3.924615 4.594038 4.562036 13 O 4.907701 4.996479 3.940935 5.536590 5.690903 14 C 3.675217 5.304581 4.657199 2.637482 4.572701 15 H 4.043691 5.935653 5.612309 2.436544 4.763676 16 H 4.600901 6.002449 4.922807 3.717751 5.560333 17 C 4.218697 4.573111 2.635843 4.658390 5.305191 18 H 4.919530 5.560747 3.716400 4.923997 6.002781 19 H 4.879075 4.766097 2.436569 5.614205 5.937881 11 12 13 14 15 11 O 0.000000 12 S 1.406136 0.000000 13 O 2.628503 1.406440 0.000000 14 C 4.229945 4.476721 4.756638 0.000000 15 H 4.521142 5.058562 5.493411 1.080177 0.000000 16 H 4.794596 4.855529 4.827181 1.080286 1.800857 17 C 4.790494 4.113041 3.739936 2.941352 4.021490 18 H 5.169666 4.639480 4.166412 2.698823 3.721887 19 H 5.393854 4.478461 3.882080 4.021506 5.101611 16 17 18 19 16 H 0.000000 17 C 2.699201 0.000000 18 H 2.079899 1.080574 0.000000 19 H 3.721803 1.080292 1.800495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1892371 0.7476506 0.6910437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1491071336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000501 -0.000082 0.000488 Rot= 1.000000 0.000008 0.000070 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129057421138E-01 A.U. after 13 cycles NFock= 12 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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.56D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.05D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.29D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=8.28D-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 6 -0.000207527 -0.000034342 0.000160345 2 6 -0.000225847 -0.000018416 0.000171030 3 6 -0.000104083 -0.000013375 0.000103989 4 6 -0.000048798 -0.000015268 0.000060829 5 6 0.000008432 -0.000010796 0.000038591 6 6 -0.000072361 0.000004985 0.000088946 7 1 -0.000029773 -0.000000831 0.000010678 8 1 -0.000033668 -0.000007952 0.000010157 9 1 0.000014288 0.000006909 0.000007331 10 1 -0.000002651 0.000002508 0.000007337 11 8 0.000316294 0.000105383 -0.000293716 12 16 0.000338352 0.000028033 -0.000399665 13 8 0.000172021 -0.000002832 -0.000092150 14 6 -0.000055145 -0.000017528 0.000057371 15 1 -0.000000156 0.000000343 0.000004386 16 1 -0.000008244 -0.000005271 0.000007117 17 6 -0.000060444 -0.000012369 0.000047055 18 1 0.000010065 -0.000007704 0.000006667 19 1 -0.000010754 -0.000001478 0.000003701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399665 RMS 0.000112382 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 = 0.000000008 at pt 44 Maximum DWI gradient std dev = 0.021024347 at pt 101 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 = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 13.76522 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114962 -1.336941 1.860840 2 6 0 -0.288644 -0.002005 1.907201 3 6 0 -1.107721 0.717582 0.916002 4 6 0 -1.741316 -0.093025 -0.157626 5 6 0 -1.501493 -1.546764 -0.132777 6 6 0 -0.738827 -2.132440 0.810192 7 1 0 0.485070 -1.866889 2.598789 8 1 0 0.166868 0.605866 2.689469 9 1 0 -1.970676 -2.128124 -0.927559 10 1 0 -0.561936 -3.206562 0.823255 11 8 0 1.543746 -0.663129 -1.812747 12 16 0 1.971545 0.230827 -0.815248 13 8 0 2.095514 1.619806 -0.632692 14 6 0 -2.499790 0.448092 -1.125543 15 1 0 -2.959794 -0.131210 -1.912682 16 1 0 -2.710873 1.504774 -1.202291 17 6 0 -1.255494 2.049974 1.004470 18 1 0 -1.840601 2.636000 0.310302 19 1 0 -0.793459 2.649978 1.774882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346985 0.000000 3 C 2.469686 1.473488 0.000000 4 C 2.875162 2.526272 1.487012 0.000000 5 C 2.437417 2.831747 2.526313 1.473597 0.000000 6 C 1.458042 2.438206 2.875744 2.469994 1.346798 7 H 1.088785 2.134179 3.471058 3.962476 3.392693 8 H 2.130857 1.090386 2.186833 3.497937 3.922030 9 H 3.441629 3.922432 3.498779 2.187928 1.090775 10 H 2.184457 3.393938 3.963003 3.470905 2.133470 11 O 4.086634 4.199137 4.047556 3.722375 3.588396 12 S 3.738028 3.546039 3.565955 3.784533 3.960756 13 O 4.454915 3.842596 3.670583 4.228563 4.818251 14 C 4.218083 3.780117 2.485636 1.343486 2.441646 15 H 4.877122 4.662964 3.485982 2.136905 2.701573 16 H 4.919031 4.219777 2.770729 2.141104 3.452296 17 C 3.674966 2.441381 1.343478 2.485747 3.780261 18 H 4.600679 3.452206 2.141101 2.770630 4.219813 19 H 4.045153 2.702843 2.137894 3.486702 4.664024 6 7 8 9 10 6 C 0.000000 7 H 2.183465 0.000000 8 H 3.442425 2.494794 0.000000 9 H 2.130082 4.305120 5.012653 0.000000 10 H 1.088669 2.458346 4.306800 2.492574 0.000000 11 O 3.774762 4.693770 4.876073 3.909083 4.225098 12 S 3.946290 4.273835 3.959868 4.595472 4.573714 13 O 4.918817 5.019268 3.972972 5.537854 5.698742 14 C 3.675215 5.304637 4.657281 2.637433 4.572701 15 H 4.043718 5.935742 5.612404 2.436491 4.763703 16 H 4.600911 6.002531 4.922928 3.717703 5.560347 17 C 4.218682 4.573099 2.635864 4.658404 5.305190 18 H 4.919534 5.560749 3.716424 4.924032 6.002802 19 H 4.879050 4.766083 2.436614 5.614204 5.937867 11 12 13 14 15 11 O 0.000000 12 S 1.406120 0.000000 13 O 2.628454 1.406399 0.000000 14 C 4.249382 4.487352 4.767876 0.000000 15 H 4.535945 5.064932 5.500960 1.080176 0.000000 16 H 4.813963 4.868037 4.841388 1.080288 1.800849 17 C 4.809718 4.127281 3.754277 2.941301 4.021439 18 H 5.181254 4.645878 4.173115 2.698726 3.721787 19 H 5.413897 4.495143 3.899209 4.021484 5.101582 16 17 18 19 16 H 0.000000 17 C 2.699105 0.000000 18 H 2.079660 1.080576 0.000000 19 H 3.721765 1.080285 1.800471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1878174 0.7409098 0.6859442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7557003447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000489 -0.000078 0.000490 Rot= 1.000000 0.000007 0.000072 -0.000011 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) = -0.129669039776E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.49D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.24D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.11D-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 6 -0.000196037 -0.000033284 0.000148394 2 6 -0.000214641 -0.000016036 0.000160748 3 6 -0.000094896 -0.000011567 0.000098676 4 6 -0.000041803 -0.000014264 0.000056183 5 6 0.000017049 -0.000009097 0.000034009 6 6 -0.000061338 0.000008676 0.000081965 7 1 -0.000029187 -0.000000522 0.000008646 8 1 -0.000033349 -0.000008520 0.000007754 9 1 0.000015585 0.000008049 0.000008372 10 1 -0.000001552 0.000003215 0.000006931 11 8 0.000297784 0.000102807 -0.000271257 12 16 0.000287664 0.000017784 -0.000369954 13 8 0.000165132 -0.000004318 -0.000088914 14 6 -0.000050685 -0.000016108 0.000054303 15 1 0.000000181 0.000000649 0.000004358 16 1 -0.000007806 -0.000005861 0.000006928 17 6 -0.000053007 -0.000011772 0.000042518 18 1 0.000011080 -0.000008385 0.000007371 19 1 -0.000010175 -0.000001448 0.000002966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369954 RMS 0.000103569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.025234102 at pt 101 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 = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 14.07188 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128201 -1.338473 1.872339 2 6 0 -0.303480 -0.003783 1.919274 3 6 0 -1.114791 0.716595 0.922289 4 6 0 -1.744294 -0.093803 -0.153902 5 6 0 -1.500588 -1.546924 -0.131213 6 6 0 -0.742958 -2.132971 0.815570 7 1 0 0.466461 -1.868950 2.614237 8 1 0 0.145490 0.603356 2.705874 9 1 0 -1.963133 -2.127564 -0.930409 10 1 0 -0.563733 -3.206730 0.827448 11 8 0 1.559015 -0.658836 -1.828296 12 16 0 1.979031 0.231656 -0.824422 13 8 0 2.104436 1.619872 -0.637344 14 6 0 -2.503303 0.446846 -1.121663 15 1 0 -2.960439 -0.132299 -1.910586 16 1 0 -2.717974 1.502957 -1.196318 17 6 0 -1.258981 2.049582 1.007659 18 1 0 -1.837760 2.636314 0.308796 19 1 0 -0.800057 2.649408 1.780059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.469668 1.473482 0.000000 4 C 2.875171 2.526283 1.487013 0.000000 5 C 2.437441 2.831757 2.526307 1.473590 0.000000 6 C 1.458051 2.438184 2.875704 2.469970 1.346794 7 H 1.088780 2.134159 3.471036 3.962471 3.392710 8 H 2.130818 1.090382 2.186849 3.497947 3.922033 9 H 3.441662 3.922446 3.498773 2.187929 1.090781 10 H 2.184461 3.393919 3.962971 3.470891 2.133468 11 O 4.123505 4.235830 4.075140 3.746292 3.609703 12 S 3.765401 3.576752 3.585791 3.797193 3.968833 13 O 4.476044 3.869186 3.689415 4.240651 4.825035 14 C 4.218118 3.780156 2.485653 1.343487 2.441627 15 H 4.877187 4.663022 3.486004 2.136921 2.701573 16 H 4.919075 4.219829 2.770750 2.141104 3.452282 17 C 3.674949 2.441379 1.343478 2.485730 3.780246 18 H 4.600673 3.452212 2.141116 2.770626 4.219808 19 H 4.045132 2.702848 2.137894 3.486688 4.664001 6 7 8 9 10 6 C 0.000000 7 H 2.183484 0.000000 8 H 3.442394 2.494738 0.000000 9 H 2.130094 4.305151 5.012661 0.000000 10 H 1.088679 2.458367 4.306767 2.492585 0.000000 11 O 3.802917 4.732246 4.914253 3.920317 4.248622 12 S 3.961093 4.304044 3.995375 4.595412 4.584411 13 O 4.929750 5.042581 4.005980 5.538437 5.706209 14 C 3.675206 5.304654 4.657321 2.637412 4.572699 15 H 4.043741 5.935792 5.612459 2.436483 4.763734 16 H 4.600907 6.002559 4.922989 3.717683 5.560353 17 C 4.218640 4.573089 2.635915 4.658378 5.305154 18 H 4.919501 5.560747 3.716475 4.924011 6.002775 19 H 4.879000 4.766076 2.436703 5.614164 5.937816 11 12 13 14 15 11 O 0.000000 12 S 1.406114 0.000000 13 O 2.628377 1.406367 0.000000 14 C 4.268991 4.497330 4.779310 0.000000 15 H 4.550767 5.070561 5.508558 1.080177 0.000000 16 H 4.833774 4.880201 4.856105 1.080291 1.800841 17 C 4.829003 4.140784 3.768721 2.941277 4.021408 18 H 5.192616 4.651286 4.179622 2.698691 3.721731 19 H 5.434144 4.511338 3.916613 4.021481 5.101568 16 17 18 19 16 H 0.000000 17 C 2.699069 0.000000 18 H 2.079578 1.080578 0.000000 19 H 3.721770 1.080279 1.800448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1864747 0.7343423 0.6809578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.3694578185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000477 -0.000076 0.000491 Rot= 1.000000 0.000006 0.000074 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130237055898E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.43D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.20D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.28D-09 Max=7.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185067 -0.000032471 0.000136619 2 6 -0.000203686 -0.000013839 0.000150509 3 6 -0.000086157 -0.000009884 0.000093587 4 6 -0.000035509 -0.000013453 0.000051818 5 6 0.000024308 -0.000007619 0.000030166 6 6 -0.000051514 0.000012091 0.000075716 7 1 -0.000028613 -0.000000233 0.000006602 8 1 -0.000032999 -0.000009120 0.000005275 9 1 0.000016701 0.000009179 0.000009532 10 1 -0.000000592 0.000003921 0.000006615 11 8 0.000280394 0.000100679 -0.000248769 12 16 0.000241215 0.000008896 -0.000343023 13 8 0.000158362 -0.000005823 -0.000085531 14 6 -0.000046446 -0.000014814 0.000051297 15 1 0.000000479 0.000000942 0.000004334 16 1 -0.000007325 -0.000006488 0.000006714 17 6 -0.000045992 -0.000011425 0.000038164 18 1 0.000012047 -0.000009110 0.000008130 19 1 -0.000009607 -0.000001428 0.000002244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343023 RMS 0.000095480 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 = 0.000000014 at pt 7 Maximum DWI gradient std dev = 0.030106086 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 14.37854 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141558 -1.339994 1.883948 2 6 0 -0.318575 -0.005572 1.931521 3 6 0 -1.121782 0.715638 0.928601 4 6 0 -1.747043 -0.094542 -0.150225 5 6 0 -1.499122 -1.546978 -0.129860 6 6 0 -0.746704 -2.133413 0.820826 7 1 0 0.447490 -1.871038 2.629902 8 1 0 0.123477 0.600782 2.722629 9 1 0 -1.954656 -2.126832 -0.933648 10 1 0 -0.564918 -3.206766 0.831414 11 8 0 1.574379 -0.654528 -1.843963 12 16 0 1.985836 0.232424 -0.833429 13 8 0 2.113646 1.619823 -0.642154 14 6 0 -2.506762 0.445582 -1.117722 15 1 0 -2.960925 -0.133396 -1.908485 16 1 0 -2.725302 1.501058 -1.190124 17 6 0 -1.262196 2.049226 1.010785 18 1 0 -1.834360 2.636682 0.307096 19 1 0 -0.806494 2.648866 1.785226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346952 0.000000 3 C 2.469645 1.473477 0.000000 4 C 2.875168 2.526283 1.487014 0.000000 5 C 2.437467 2.831769 2.526293 1.473584 0.000000 6 C 1.458062 2.438165 2.875655 2.469942 1.346789 7 H 1.088776 2.134140 3.471013 3.962452 3.392728 8 H 2.130784 1.090379 2.186869 3.497944 3.922039 9 H 3.441698 3.922461 3.498755 2.187934 1.090787 10 H 2.184467 3.393901 3.962928 3.470875 2.133467 11 O 4.160724 4.273020 4.102895 3.770170 3.630569 12 S 3.792419 3.607201 3.604932 3.808945 3.975703 13 O 4.497516 3.896333 3.708479 4.252760 4.831477 14 C 4.218115 3.780157 2.485666 1.343487 2.441619 15 H 4.877218 4.663046 3.486024 2.136936 2.701590 16 H 4.919068 4.219828 2.770769 2.141103 3.452275 17 C 3.674923 2.441387 1.343476 2.485712 3.780197 18 H 4.600651 3.452227 2.141132 2.770623 4.219754 19 H 4.045107 2.702871 2.137893 3.486674 4.663946 6 7 8 9 10 6 C 0.000000 7 H 2.183506 0.000000 8 H 3.442368 2.494690 0.000000 9 H 2.130110 4.305186 5.012671 0.000000 10 H 1.088689 2.458394 4.306739 2.492604 0.000000 11 O 3.830879 4.771294 4.953250 3.930705 4.271787 12 S 3.974987 4.334250 4.031081 4.593867 4.594136 13 O 4.940516 5.066413 4.039924 5.538364 5.713324 14 C 3.675185 5.304623 4.657310 2.637426 4.572695 15 H 4.043758 5.935794 5.612465 2.436529 4.763770 16 H 4.600886 6.002520 4.922974 3.717696 5.560350 17 C 4.218565 4.573078 2.635999 4.658302 5.305075 18 H 4.919423 5.560738 3.716559 4.923919 6.002689 19 H 4.878918 4.766077 2.436846 5.614076 5.937722 11 12 13 14 15 11 O 0.000000 12 S 1.406115 0.000000 13 O 2.628274 1.406341 0.000000 14 C 4.288750 4.506628 4.790947 0.000000 15 H 4.565602 5.075432 5.516216 1.080178 0.000000 16 H 4.854000 4.891982 4.871324 1.080293 1.800833 17 C 4.848302 4.153505 3.783240 2.941285 4.021399 18 H 5.203712 4.655657 4.185908 2.698731 3.721730 19 H 5.454538 4.526992 3.934250 4.021503 5.101574 16 17 18 19 16 H 0.000000 17 C 2.699105 0.000000 18 H 2.079684 1.080580 0.000000 19 H 3.721828 1.080274 1.800424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1852188 0.7279495 0.6760851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9907429919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000464 -0.000073 0.000491 Rot= 1.000000 0.000006 0.000075 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130764275787E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.36D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.16D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-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 6 -0.000174656 -0.000031887 0.000125085 2 6 -0.000193085 -0.000011812 0.000140412 3 6 -0.000077893 -0.000008312 0.000088763 4 6 -0.000029863 -0.000012820 0.000047714 5 6 0.000030354 -0.000006342 0.000026974 6 6 -0.000042798 0.000015257 0.000070141 7 1 -0.000028066 0.000000034 0.000004558 8 1 -0.000032636 -0.000009748 0.000002745 9 1 0.000017654 0.000010295 0.000010796 10 1 0.000000236 0.000004624 0.000006384 11 8 0.000263797 0.000098803 -0.000226382 12 16 0.000199348 0.000001536 -0.000318796 13 8 0.000151619 -0.000007466 -0.000082064 14 6 -0.000042428 -0.000013630 0.000048366 15 1 0.000000742 0.000001222 0.000004317 16 1 -0.000006808 -0.000007142 0.000006484 17 6 -0.000039424 -0.000011317 0.000034022 18 1 0.000012966 -0.000009880 0.000008942 19 1 -0.000009059 -0.000001417 0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318796 RMS 0.000088099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.035759673 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 14.68520 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155031 -1.341513 1.895648 2 6 0 -0.333919 -0.007380 1.943923 3 6 0 -1.128684 0.714704 0.934929 4 6 0 -1.749564 -0.095246 -0.146600 5 6 0 -1.497107 -1.546927 -0.128706 6 6 0 -0.750075 -2.133772 0.825961 7 1 0 0.428164 -1.873165 2.645754 8 1 0 0.100842 0.598135 2.739695 9 1 0 -1.945267 -2.125926 -0.937249 10 1 0 -0.565507 -3.206674 0.835167 11 8 0 1.589818 -0.650214 -1.859698 12 16 0 1.991957 0.233146 -0.842278 13 8 0 2.123146 1.619668 -0.647114 14 6 0 -2.510160 0.444297 -1.113727 15 1 0 -2.961249 -0.134504 -1.906379 16 1 0 -2.732840 1.499073 -1.183725 17 6 0 -1.265116 2.048901 1.013839 18 1 0 -1.830375 2.637096 0.305203 19 1 0 -0.812737 2.648347 1.790372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346939 0.000000 3 C 2.469618 1.473474 0.000000 4 C 2.875152 2.526273 1.487016 0.000000 5 C 2.437493 2.831784 2.526268 1.473579 0.000000 6 C 1.458075 2.438148 2.875594 2.469908 1.346786 7 H 1.088773 2.134125 3.470988 3.962415 3.392746 8 H 2.130756 1.090376 2.186893 3.497924 3.922047 9 H 3.441738 3.922478 3.498720 2.187942 1.090793 10 H 2.184476 3.393885 3.962869 3.470856 2.133468 11 O 4.198216 4.310630 4.130762 3.793964 3.650964 12 S 3.819077 3.637371 3.623364 3.819789 3.981384 13 O 4.519328 3.924019 3.727763 4.264894 4.837592 14 C 4.218068 3.780114 2.485677 1.343484 2.441622 15 H 4.877208 4.663030 3.486042 2.136949 2.701625 16 H 4.919001 4.219763 2.770785 2.141101 3.452277 17 C 3.674886 2.441408 1.343473 2.485693 3.780107 18 H 4.600612 3.452251 2.141148 2.770621 4.219643 19 H 4.045077 2.702911 2.137891 3.486660 4.663855 6 7 8 9 10 6 C 0.000000 7 H 2.183531 0.000000 8 H 3.442347 2.494652 0.000000 9 H 2.130130 4.305226 5.012683 0.000000 10 H 1.088700 2.458425 4.306718 2.492631 0.000000 11 O 3.858602 4.810836 4.992979 3.940237 4.294556 12 S 3.987990 4.364443 4.066948 4.590858 4.602913 13 O 4.951127 5.090758 4.074766 5.537656 5.720104 14 C 3.675151 5.304534 4.657238 2.637479 4.572686 15 H 4.043767 5.935738 5.612412 2.436637 4.763810 16 H 4.600843 6.002403 4.922872 3.717747 5.560333 17 C 4.218450 4.573066 2.636122 4.658168 5.304945 18 H 4.919290 5.560722 3.716680 4.923745 6.002532 19 H 4.878799 4.766086 2.437049 5.613931 5.937576 11 12 13 14 15 11 O 0.000000 12 S 1.406124 0.000000 13 O 2.628148 1.406322 0.000000 14 C 4.308625 4.515234 4.802786 0.000000 15 H 4.580431 5.079541 5.523942 1.080180 0.000000 16 H 4.874602 4.903352 4.887032 1.080295 1.800825 17 C 4.867554 4.165412 3.797805 2.941331 4.021418 18 H 5.214491 4.658960 4.191943 2.698858 3.721792 19 H 5.475015 4.542064 3.952078 4.021551 5.101601 16 17 18 19 16 H 0.000000 17 C 2.699225 0.000000 18 H 2.080010 1.080582 0.000000 19 H 3.721946 1.080271 1.800401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1840594 0.7217319 0.6713258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6199055136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000451 -0.000071 0.000491 Rot= 1.000000 0.000005 0.000077 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131253392778E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.30D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.11D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.18D-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 6 -0.000164837 -0.000031516 0.000113872 2 6 -0.000182894 -0.000009945 0.000130507 3 6 -0.000070111 -0.000006838 0.000084218 4 6 -0.000024819 -0.000012339 0.000043854 5 6 0.000035320 -0.000005252 0.000024353 6 6 -0.000035130 0.000018190 0.000065194 7 1 -0.000027549 0.000000287 0.000002518 8 1 -0.000032260 -0.000010388 0.000000196 9 1 0.000018467 0.000011399 0.000012145 10 1 0.000000943 0.000005323 0.000006225 11 8 0.000247720 0.000096952 -0.000204264 12 16 0.000162264 -0.000004128 -0.000297124 13 8 0.000144849 -0.000009336 -0.000078557 14 6 -0.000038633 -0.000012540 0.000045524 15 1 0.000000972 0.000001492 0.000004307 16 1 -0.000006263 -0.000007817 0.000006237 17 6 -0.000033343 -0.000011436 0.000030123 18 1 0.000013842 -0.000010691 0.000009806 19 1 -0.000008537 -0.000001415 0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297124 RMS 0.000081393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 29 Maximum DWI gradient std dev = 0.042153513 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 14.99186 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168621 -1.343040 1.907425 2 6 0 -0.349510 -0.009216 1.956459 3 6 0 -1.135488 0.713790 0.941265 4 6 0 -1.751854 -0.095916 -0.143028 5 6 0 -1.494554 -1.546773 -0.127742 6 6 0 -0.753080 -2.134051 0.830979 7 1 0 0.408481 -1.875343 2.661765 8 1 0 0.077595 0.595403 2.757040 9 1 0 -1.934988 -2.124843 -0.941187 10 1 0 -0.565516 -3.206456 0.838716 11 8 0 1.605295 -0.645909 -1.875440 12 16 0 1.997409 0.233841 -0.850983 13 8 0 2.132927 1.619421 -0.652214 14 6 0 -2.513492 0.442989 -1.109686 15 1 0 -2.961412 -0.135624 -1.904274 16 1 0 -2.740565 1.496995 -1.177138 17 6 0 -1.267721 2.048598 1.016819 18 1 0 -1.825783 2.637548 0.303120 19 1 0 -0.818761 2.647841 1.795486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346926 0.000000 3 C 2.469584 1.473472 0.000000 4 C 2.875118 2.526249 1.487018 0.000000 5 C 2.437521 2.831802 2.526232 1.473575 0.000000 6 C 1.458091 2.438134 2.875517 2.469865 1.346783 7 H 1.088771 2.134112 3.470961 3.962356 3.392764 8 H 2.130735 1.090373 2.186921 3.497885 3.922058 9 H 3.441782 3.922496 3.498667 2.187954 1.090798 10 H 2.184487 3.393869 3.962791 3.470832 2.133471 11 O 4.235899 4.348573 4.158666 3.817616 3.670841 12 S 3.845393 3.667265 3.641092 3.829740 3.985909 13 O 4.541480 3.952231 3.747250 4.277052 4.843395 14 C 4.217971 3.780020 2.485685 1.343480 2.441639 15 H 4.877149 4.662968 3.486058 2.136959 2.701681 16 H 4.918864 4.219627 2.770797 2.141097 3.452289 17 C 3.674834 2.441442 1.343468 2.485673 3.779969 18 H 4.600550 3.452285 2.141163 2.770620 4.219466 19 H 4.045039 2.702972 2.137887 3.486646 4.663720 6 7 8 9 10 6 C 0.000000 7 H 2.183559 0.000000 8 H 3.442333 2.494624 0.000000 9 H 2.130156 4.305271 5.012696 0.000000 10 H 1.088711 2.458462 4.306703 2.492668 0.000000 11 O 3.886027 4.850784 5.033348 3.948883 4.316881 12 S 4.000137 4.394627 4.102955 4.586422 4.610781 13 O 4.961598 5.115618 4.110476 5.536330 5.726565 14 C 3.675101 5.304378 4.657095 2.637578 4.572671 15 H 4.043767 5.935613 5.612291 2.436816 4.763855 16 H 4.600775 6.002193 4.922667 3.717840 5.560301 17 C 4.218287 4.573053 2.636289 4.657966 5.304753 18 H 4.919094 5.560694 3.716844 4.923474 6.002292 19 H 4.878635 4.766104 2.437322 5.613720 5.937367 11 12 13 14 15 11 O 0.000000 12 S 1.406139 0.000000 13 O 2.628002 1.406309 0.000000 14 C 4.328565 4.523150 4.814819 0.000000 15 H 4.595218 5.082895 5.531738 1.080183 0.000000 16 H 4.895524 4.914299 4.903209 1.080297 1.800818 17 C 4.886691 4.176494 3.812384 2.941420 4.021467 18 H 5.224893 4.661175 4.197693 2.699084 3.721925 19 H 5.495501 4.556534 3.970057 4.021630 5.101652 16 17 18 19 16 H 0.000000 17 C 2.699441 0.000000 18 H 2.080589 1.080583 0.000000 19 H 3.722133 1.080268 1.800377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1830052 0.7156885 0.6666784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2572645061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000437 -0.000070 0.000489 Rot= 1.000000 0.000004 0.000079 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131706944780E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.24D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.95D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.07D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.14D-09 Max=7.55D-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 6 -0.000155628 -0.000031350 0.000102991 2 6 -0.000173149 -0.000008203 0.000120870 3 6 -0.000062828 -0.000005442 0.000079990 4 6 -0.000020329 -0.000011987 0.000040247 5 6 0.000039347 -0.000004339 0.000022236 6 6 -0.000028427 0.000020927 0.000060837 7 1 -0.000027069 0.000000527 0.000000487 8 1 -0.000031888 -0.000011059 -0.000002406 9 1 0.000019150 0.000012489 0.000013575 10 1 0.000001537 0.000006014 0.000006138 11 8 0.000231940 0.000094917 -0.000182650 12 16 0.000130043 -0.000007980 -0.000277723 13 8 0.000138002 -0.000011490 -0.000075072 14 6 -0.000035037 -0.000011531 0.000042770 15 1 0.000001179 0.000001752 0.000004296 16 1 -0.000005700 -0.000008503 0.000005984 17 6 -0.000027764 -0.000011769 0.000026481 18 1 0.000014668 -0.000011552 0.000010734 19 1 -0.000008048 -0.000001421 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277723 RMS 0.000075308 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 = 0.000000016 at pt 6 Maximum DWI gradient std dev = 0.049363139 at pt 382 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 = 0.30666 NET REACTION COORDINATE UP TO THIS POINT = 15.29852 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001424 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173490 -1.282333 1.597346 2 6 0 0.241168 0.104472 1.455641 3 6 0 -0.816987 0.806351 0.696315 4 6 0 -1.461142 0.003089 -0.376375 5 6 0 -0.922393 -1.376618 -0.534785 6 6 0 -0.433489 -2.050132 0.595403 7 1 0 0.692937 -1.776386 2.419137 8 1 0 0.784668 0.702198 2.188027 9 1 0 -1.223806 -1.932169 -1.425772 10 1 0 -0.389019 -3.133132 0.618722 11 8 0 0.716992 -0.823481 -1.187505 12 16 0 1.558802 0.120232 -0.410473 13 8 0 1.824679 1.508743 -0.612161 14 6 0 -2.449097 0.450516 -1.162514 15 1 0 -2.903050 -0.139556 -1.945790 16 1 0 -2.873436 1.442112 -1.078337 17 6 0 -1.157125 2.073936 0.972485 18 1 0 -1.921460 2.618840 0.439520 19 1 0 -0.685193 2.658478 1.748320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395668 0.000000 3 C 2.481028 1.479494 0.000000 4 C 2.867038 2.502883 1.486886 0.000000 5 C 2.399131 2.740310 2.508400 1.489609 0.000000 6 C 1.400653 2.416090 2.883877 2.493219 1.403557 7 H 1.090530 2.161030 3.452321 3.952402 3.390393 8 H 2.158890 1.090439 2.191199 3.479738 3.827433 9 H 3.393223 3.820550 3.488302 2.214224 1.092403 10 H 2.167850 3.402888 3.963420 3.460570 2.168043 11 O 2.874254 2.841431 2.925444 2.466864 1.849213 12 S 2.813826 2.284467 2.709264 3.022407 2.900404 13 O 3.924087 2.958934 3.030490 3.622045 3.984684 14 C 4.183008 3.769882 2.499129 1.339500 2.462374 15 H 4.829581 4.638469 3.496730 2.136003 2.728417 16 H 4.885247 4.232148 2.789724 2.134973 3.470915 17 C 3.664087 2.463220 1.341170 2.490032 3.772703 18 H 4.576956 3.468646 2.137971 2.778441 4.232149 19 H 4.036102 2.732535 2.134117 3.488196 4.642287 6 7 8 9 10 6 C 0.000000 7 H 2.160968 0.000000 8 H 3.405243 2.491025 0.000000 9 H 2.173399 4.299012 4.902388 0.000000 10 H 1.084163 2.500576 4.306972 2.513790 0.000000 11 O 2.450927 3.730479 3.704929 2.247812 3.133721 12 S 3.113116 3.514765 2.773116 3.603622 3.929074 13 O 4.384419 4.611040 3.094058 4.668523 5.287962 14 C 3.661446 5.259249 4.663337 2.692180 4.501029 15 H 4.025754 5.887523 5.603237 2.510726 4.675315 16 H 4.577173 5.942228 4.959670 3.771971 5.475874 17 C 4.204019 4.510046 2.670163 4.669579 5.275291 18 H 4.902821 5.483792 3.748856 4.967668 5.955306 19 H 4.854233 4.692255 2.486135 5.607049 5.908168 11 12 13 14 15 11 O 0.000000 12 S 1.484256 0.000000 13 O 2.645234 1.428052 0.000000 14 C 3.412890 4.091199 4.437105 0.000000 15 H 3.761311 4.725761 5.181398 1.080638 0.000000 16 H 4.246882 4.673130 4.721657 1.081856 1.804169 17 C 4.070982 3.620192 3.423697 2.977063 4.057602 18 H 4.632301 4.367809 4.046221 2.747097 3.776503 19 H 4.765420 4.017287 3.632247 4.057019 5.137541 16 17 18 19 16 H 0.000000 17 C 2.747871 0.000000 18 H 2.143557 1.079435 0.000000 19 H 3.775968 1.079966 1.800801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2992310 1.1157702 0.9448417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2983563667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= 0.019171 0.004539 -0.015043 Rot= 0.999995 -0.000843 -0.002842 -0.000905 Ang= -0.36 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) = 0.872380543859E-02 A.U. after 19 cycles NFock= 18 Conv=0.54D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.57D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.25D-05 Max=2.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=9.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.84D-07 Max=6.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.83D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=3.13D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.47D-09 Max=7.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001395886 -0.004310466 -0.001160292 2 6 0.003971005 0.002390138 -0.004951023 3 6 -0.000823955 0.000490521 0.000485408 4 6 -0.001167941 0.000795738 0.000080537 5 6 0.006942497 0.004071171 -0.005929483 6 6 0.002159668 -0.000524481 0.004799505 7 1 -0.000390496 0.000110126 0.000201726 8 1 -0.000024518 0.000021107 0.000090611 9 1 -0.000239284 -0.000183479 -0.000110511 10 1 -0.000471252 0.000093756 0.000148879 11 8 -0.008211731 -0.004739414 0.000362375 12 16 0.000564608 0.001432257 0.005811229 13 8 -0.000535836 0.000616213 -0.000232247 14 6 -0.000134043 -0.000230105 0.000169132 15 1 0.000009446 -0.000008019 -0.000010975 16 1 -0.000060547 -0.000034637 0.000037521 17 6 -0.000193984 -0.000004238 0.000178103 18 1 -0.000011175 0.000011981 0.000019622 19 1 0.000013425 0.000001831 0.000009885 ------------------------------------------------------------------- Cartesian Forces: Max 0.008211731 RMS 0.002393589 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 = 0.000194551 at pt 25 Maximum DWI gradient std dev = 1.066117923 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173003 -1.283630 1.597358 2 6 0 0.240988 0.104943 1.455645 3 6 0 -0.817601 0.806338 0.696706 4 6 0 -1.461965 0.003098 -0.375977 5 6 0 -0.922771 -1.376372 -0.535347 6 6 0 -0.433278 -2.050575 0.596950 7 1 0 0.692638 -1.776481 2.419551 8 1 0 0.783038 0.702047 2.189676 9 1 0 -1.227840 -1.933661 -1.424275 10 1 0 -0.389605 -3.133403 0.619152 11 8 0 0.717115 -0.824212 -1.188769 12 16 0 1.559671 0.120685 -0.410518 13 8 0 1.824943 1.509231 -0.612219 14 6 0 -2.449128 0.450670 -1.162597 15 1 0 -2.903375 -0.139518 -1.945630 16 1 0 -2.872751 1.442650 -1.079085 17 6 0 -1.157171 2.074022 0.972411 18 1 0 -1.920983 2.619188 0.438990 19 1 0 -0.685267 2.658451 1.748367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397441 0.000000 3 C 2.482023 1.479377 0.000000 4 C 2.867550 2.503051 1.486960 0.000000 5 C 2.399532 2.740927 2.508633 1.489654 0.000000 6 C 1.398785 2.416248 2.884374 2.494466 1.405792 7 H 1.090377 2.161679 3.452531 3.952745 3.391320 8 H 2.160069 1.090483 2.191320 3.480107 3.828232 9 H 3.393401 3.821950 3.489191 2.214673 1.092626 10 H 2.166812 3.403564 3.963679 3.460907 2.168937 11 O 2.875696 2.843053 2.927296 2.468495 1.849613 12 S 2.815407 2.285112 2.710625 3.024121 2.901601 13 O 3.925712 2.959224 3.031564 3.623260 3.985292 14 C 4.183386 3.769807 2.499077 1.339246 2.461969 15 H 4.829685 4.638475 3.496717 2.135839 2.727910 16 H 4.885957 4.231984 2.789618 2.134710 3.470585 17 C 3.665208 2.462851 1.341023 2.489935 3.772731 18 H 4.578055 3.468304 2.137825 2.778272 4.232052 19 H 4.037256 2.732039 2.133969 3.488122 4.642365 6 7 8 9 10 6 C 0.000000 7 H 2.159789 0.000000 8 H 3.404869 2.490806 0.000000 9 H 2.174937 4.299761 4.904205 0.000000 10 H 1.083935 2.500785 4.307239 2.513486 0.000000 11 O 2.452787 3.731941 3.707790 2.251486 3.134608 12 S 3.114677 3.515718 2.775275 3.608083 3.930520 13 O 4.385645 4.611903 3.096406 4.672518 5.289097 14 C 3.662770 5.259532 4.663456 2.691664 4.501315 15 H 4.027186 5.887763 5.603448 2.509616 4.675520 16 H 4.578509 5.942664 4.959646 3.771520 5.476338 17 C 4.204437 4.510252 2.669918 4.670184 5.275530 18 H 4.903561 5.484117 3.748608 4.967961 5.955659 19 H 4.854296 4.692305 2.485597 5.607810 5.908309 11 12 13 14 15 11 O 0.000000 12 S 1.486071 0.000000 13 O 2.646630 1.427975 0.000000 14 C 3.413372 4.092064 4.437471 0.000000 15 H 3.761595 4.726844 5.182021 1.080649 0.000000 16 H 4.247097 4.673429 4.721305 1.081875 1.804188 17 C 4.072273 3.620670 3.423894 2.977025 4.057579 18 H 4.633160 4.367967 4.045864 2.747087 3.776501 19 H 4.766800 4.017560 3.632386 4.056995 5.137533 16 17 18 19 16 H 0.000000 17 C 2.747814 0.000000 18 H 2.143515 1.079423 0.000000 19 H 3.775943 1.079981 1.800834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2985866 1.1151476 0.9443456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2396140726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000061 -0.000014 0.000031 Rot= 1.000000 0.000008 0.000001 0.000010 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) = 0.869156225230E-02 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000879349 -0.002602074 -0.000688808 2 6 0.004065241 0.001301475 -0.005231333 3 6 -0.000654874 0.000221891 0.000473616 4 6 -0.000691554 0.000577766 0.000180967 5 6 0.007775574 0.003632889 -0.004866571 6 6 0.001353103 -0.000208662 0.002792251 7 1 -0.000376546 0.000089022 0.000305142 8 1 -0.000018778 -0.000056205 -0.000037909 9 1 0.000050285 -0.000021896 -0.000033946 10 1 -0.000511175 -0.000021962 0.000161730 11 8 -0.008517147 -0.004414226 0.001117809 12 16 -0.000237244 0.000653567 0.005854820 13 8 -0.000571837 0.000743172 -0.000283935 14 6 -0.000405566 -0.000109828 0.000006004 15 1 0.000013275 0.000002249 -0.000036953 16 1 -0.000095040 -0.000029374 0.000047557 17 6 -0.000289690 0.000205215 0.000208699 18 1 -0.000022834 0.000024641 0.000034640 19 1 0.000014157 0.000012341 -0.000003780 ------------------------------------------------------------------- Cartesian Forces: Max 0.008517147 RMS 0.002263618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000055041 Magnitude of corrector gradient = 0.0169625332 Magnitude of analytic gradient = 0.0170899391 Magnitude of difference = 0.0017415221 Angle between gradients (degrees)= 5.8474 Pt 51 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000194456 at pt 27 Maximum DWI gradient std dev = 1.095652328 at pt 1 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 = 0.30477 NET REACTION COORDINATE UP TO THIS POINT = 0.30477 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171160 -1.289180 1.595469 2 6 0 0.253306 0.107778 1.439820 3 6 0 -0.818866 0.806870 0.697686 4 6 0 -1.462946 0.004648 -0.375872 5 6 0 -0.898658 -1.365823 -0.548582 6 6 0 -0.429790 -2.050481 0.602623 7 1 0 0.679013 -1.773019 2.430336 8 1 0 0.784959 0.700179 2.185391 9 1 0 -1.219128 -1.931814 -1.427863 10 1 0 -0.407885 -3.133752 0.624491 11 8 0 0.697847 -0.832994 -1.184460 12 16 0 1.558211 0.120679 -0.403949 13 8 0 1.823336 1.510348 -0.612803 14 6 0 -2.450307 0.450185 -1.162470 15 1 0 -2.902321 -0.139266 -1.947377 16 1 0 -2.877067 1.440917 -1.076350 17 6 0 -1.157986 2.074512 0.973103 18 1 0 -1.922474 2.619593 0.440913 19 1 0 -0.684551 2.659077 1.747936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408000 0.000000 3 C 2.485879 1.479543 0.000000 4 C 2.868881 2.500579 1.486918 0.000000 5 C 2.397361 2.729883 2.506022 1.492126 0.000000 6 C 1.387971 2.413628 2.885286 2.499685 1.419108 7 H 1.090421 2.167890 3.449862 3.952581 3.395410 8 H 2.163864 1.090629 2.190184 3.478061 3.818055 9 H 3.389161 3.814655 3.489778 2.217209 1.093701 10 H 2.163454 3.407264 3.962671 3.458820 2.177735 11 O 2.865921 2.823032 2.920966 2.454483 1.799188 12 S 2.812345 2.258856 2.708312 3.023515 2.875207 13 O 3.929823 2.940317 3.032078 3.622557 3.960523 14 C 4.183743 3.768113 2.499800 1.338701 2.466243 15 H 4.829114 4.635958 3.497472 2.135916 2.734178 16 H 4.887099 4.231738 2.790234 2.133840 3.474252 17 C 3.669931 2.465282 1.340811 2.489392 3.770767 18 H 4.582010 3.470022 2.137720 2.777813 4.232120 19 H 4.042798 2.735624 2.133480 3.487471 4.638928 6 7 8 9 10 6 C 0.000000 7 H 2.155681 0.000000 8 H 3.398073 2.487556 0.000000 9 H 2.181745 4.302772 4.898913 0.000000 10 H 1.083712 2.508788 4.307936 2.512951 0.000000 11 O 2.438751 3.735070 3.703255 2.222936 3.128647 12 S 3.111154 3.520263 2.763770 3.602047 3.938850 13 O 4.385584 4.620679 3.092652 4.665768 5.298765 14 C 3.667612 5.257712 4.662362 2.694467 4.495478 15 H 4.033442 5.887229 5.601827 2.513217 4.669439 16 H 4.582355 5.939018 4.959645 3.774604 5.469672 17 C 4.205127 4.505729 2.670855 4.671084 5.273537 18 H 4.905492 5.479104 3.749339 4.970143 5.952198 19 H 4.853512 4.687051 2.487590 5.607829 5.907244 11 12 13 14 15 11 O 0.000000 12 S 1.502969 0.000000 13 O 2.661723 1.430067 0.000000 14 C 3.399692 4.092939 4.437354 0.000000 15 H 3.744931 4.727165 5.180169 1.080670 0.000000 16 H 4.238203 4.676200 4.723716 1.082170 1.804523 17 C 4.068511 3.618213 3.423692 2.978121 4.058660 18 H 4.629068 4.367326 4.046213 2.748778 3.778272 19 H 4.764926 4.012986 3.630725 4.058024 5.138537 16 17 18 19 16 H 0.000000 17 C 2.748989 0.000000 18 H 2.145370 1.079250 0.000000 19 H 3.777252 1.079917 1.800644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2996425 1.1193575 0.9461087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4497107046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000269 0.000018 0.000125 Rot= 1.000000 0.000032 0.000050 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.672068917976E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.01D-03 Max=8.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.49D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.58D-05 Max=1.15D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.02D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.58D-06 Max=8.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.39D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.85D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.61D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.19D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.41D-09 Max=7.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000706117 -0.003310020 -0.000787393 2 6 0.007592596 0.002136244 -0.009649867 3 6 -0.000638716 0.000366426 0.000454631 4 6 -0.000446565 0.000876577 -0.000105455 5 6 0.014631159 0.006646658 -0.008353691 6 6 0.002166312 -0.000252763 0.003111081 7 1 -0.000764915 0.000251142 0.000474155 8 1 0.000130202 -0.000103496 -0.000273719 9 1 0.000482214 0.000153521 -0.000131292 10 1 -0.000945565 0.000099786 0.000241563 11 8 -0.016161087 -0.007478244 0.003286404 12 16 -0.002682868 0.000183765 0.011376003 13 8 -0.001432409 0.000678858 -0.000411240 14 6 -0.000605751 -0.000370069 0.000176833 15 1 0.000070672 0.000013556 -0.000079206 16 1 -0.000222834 -0.000113423 0.000147282 17 6 -0.000414794 0.000175787 0.000445749 18 1 -0.000094252 0.000009249 0.000098318 19 1 0.000042716 0.000036447 -0.000020155 ------------------------------------------------------------------- Cartesian Forces: Max 0.016161087 RMS 0.004150883 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 = 0.000005141 at pt 34 Maximum DWI gradient std dev = 0.019741676 at pt 29 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 = 0.30645 NET REACTION COORDINATE UP TO THIS POINT = 0.61122 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169984 -1.294282 1.593929 2 6 0 0.265605 0.111012 1.424193 3 6 0 -0.819881 0.807414 0.698366 4 6 0 -1.463587 0.006082 -0.376000 5 6 0 -0.874875 -1.355147 -0.561829 6 6 0 -0.426198 -2.050493 0.607532 7 1 0 0.665137 -1.768916 2.441082 8 1 0 0.787830 0.698776 2.180301 9 1 0 -1.210197 -1.929360 -1.431515 10 1 0 -0.426144 -3.133512 0.629096 11 8 0 0.678222 -0.842045 -1.180595 12 16 0 1.556474 0.120689 -0.396926 13 8 0 1.821568 1.511222 -0.613303 14 6 0 -2.451296 0.449603 -1.162203 15 1 0 -2.900988 -0.139061 -1.949035 16 1 0 -2.881404 1.438898 -1.073452 17 6 0 -1.158662 2.074830 0.973808 18 1 0 -1.924168 2.619652 0.442953 19 1 0 -0.683725 2.659723 1.747428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418733 0.000000 3 C 2.489778 1.479892 0.000000 4 C 2.870561 2.498362 1.486860 0.000000 5 C 2.396399 2.719302 2.503555 1.494677 0.000000 6 C 1.378502 2.411977 2.886325 2.504599 1.432558 7 H 1.090010 2.174355 3.446711 3.951966 3.400046 8 H 2.167451 1.090818 2.189216 3.476115 3.808210 9 H 3.385489 3.807385 3.489795 2.219066 1.094767 10 H 2.160796 3.411398 3.961152 3.455945 2.186834 11 O 2.856713 2.804192 2.914708 2.440090 1.748786 12 S 2.808558 2.232244 2.705239 3.022308 2.848989 13 O 3.933249 2.921130 3.032008 3.621326 3.935673 14 C 4.184316 3.766383 2.500252 1.338056 2.470359 15 H 4.828871 4.633413 3.497935 2.135796 2.740135 16 H 4.888370 4.231451 2.790697 2.132980 3.477730 17 C 3.674338 2.467379 1.340515 2.488911 3.768747 18 H 4.585749 3.471485 2.137496 2.777331 4.231977 19 H 4.048028 2.738911 2.133100 3.486967 4.635556 6 7 8 9 10 6 C 0.000000 7 H 2.152255 0.000000 8 H 3.392041 2.484464 0.000000 9 H 2.187930 4.305766 4.893304 0.000000 10 H 1.083234 2.517203 4.308874 2.512138 0.000000 11 O 2.424353 3.738423 3.698887 2.193477 3.121767 12 S 3.107081 3.524114 2.750836 3.595489 3.946305 13 O 4.385054 4.628813 3.087540 4.658184 5.307478 14 C 3.671984 5.255249 4.661154 2.696724 4.488731 15 H 4.039083 5.886153 5.600068 2.516301 4.662440 16 H 4.585804 5.934642 4.959634 3.777076 5.462042 17 C 4.205823 4.500390 2.671700 4.671377 5.270885 18 H 4.907266 5.473257 3.750077 4.971608 5.947909 19 H 4.853021 4.681178 2.489612 5.607364 5.905809 11 12 13 14 15 11 O 0.000000 12 S 1.520632 0.000000 13 O 2.677112 1.432018 0.000000 14 C 3.385643 4.093416 4.436856 0.000000 15 H 3.727657 4.727100 5.177852 1.080672 0.000000 16 H 4.229080 4.678688 4.725983 1.082393 1.804712 17 C 4.064942 3.615182 3.423207 2.979061 4.059559 18 H 4.625115 4.366358 4.046583 2.750182 3.779719 19 H 4.763465 4.007922 3.628856 4.058927 5.139385 16 17 18 19 16 H 0.000000 17 C 2.750186 0.000000 18 H 2.147083 1.079184 0.000000 19 H 3.778567 1.079886 1.800544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3007761 1.1236365 0.9479930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6714888663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000257 0.000035 0.000112 Rot= 1.000000 0.000031 0.000048 0.000046 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) = 0.358613566777E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=7.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.33D-04 Max=5.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.43D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.65D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.54D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.12D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.70D-07 Max=6.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.22D-07 Max=1.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.76D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.81D-09 Max=6.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000679655 -0.004036914 -0.001036403 2 6 0.011077110 0.002767864 -0.013916650 3 6 -0.000803727 0.000548403 0.000442217 4 6 -0.000423798 0.001262214 -0.000245738 5 6 0.021128210 0.009341211 -0.011566474 6 6 0.002943512 -0.000108814 0.003688883 7 1 -0.001102930 0.000376508 0.000741390 8 1 0.000267485 -0.000104410 -0.000428123 9 1 0.000666056 0.000204750 -0.000241007 10 1 -0.001388265 0.000124496 0.000324186 11 8 -0.023184602 -0.010632292 0.004438095 12 16 -0.004520755 -0.000093626 0.017159942 13 8 -0.002258838 0.000839527 -0.000590339 14 6 -0.000857584 -0.000575419 0.000305012 15 1 0.000116710 0.000016165 -0.000118531 16 1 -0.000340080 -0.000184877 0.000230752 17 6 -0.000555271 0.000205755 0.000684385 18 1 -0.000153862 -0.000005962 0.000163672 19 1 0.000070287 0.000055423 -0.000035270 ------------------------------------------------------------------- Cartesian Forces: Max 0.023184602 RMS 0.005972069 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 = 0.000006027 at pt 27 Maximum DWI gradient std dev = 0.006642570 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30664 NET REACTION COORDINATE UP TO THIS POINT = 0.91786 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169202 -1.298774 1.592634 2 6 0 0.278202 0.114170 1.408416 3 6 0 -0.820756 0.808029 0.698790 4 6 0 -1.464015 0.007502 -0.376285 5 6 0 -0.851143 -1.344628 -0.574835 6 6 0 -0.422834 -2.050426 0.611718 7 1 0 0.650629 -1.764196 2.452053 8 1 0 0.791735 0.697652 2.174359 9 1 0 -1.201753 -1.926785 -1.434929 10 1 0 -0.445034 -3.132761 0.633450 11 8 0 0.658663 -0.851072 -1.177138 12 16 0 1.554531 0.120626 -0.389466 13 8 0 1.819583 1.511927 -0.613822 14 6 0 -2.452269 0.448920 -1.161835 15 1 0 -2.899398 -0.138932 -1.950712 16 1 0 -2.886128 1.436485 -1.070279 17 6 0 -1.159281 2.075057 0.974618 18 1 0 -1.926247 2.619427 0.445362 19 1 0 -0.682739 2.660436 1.746874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429066 0.000000 3 C 2.493510 1.480783 0.000000 4 C 2.872350 2.496368 1.486745 0.000000 5 C 2.396066 2.708652 2.501395 1.497761 0.000000 6 C 1.370286 2.410738 2.887332 2.509038 1.445513 7 H 1.089491 2.180858 3.443145 3.950966 3.404910 8 H 2.170638 1.091255 2.188519 3.474263 3.798424 9 H 3.382315 3.800050 3.489574 2.220580 1.096174 10 H 2.158895 3.415583 3.959199 3.452410 2.195973 11 O 2.848095 2.785952 2.908676 2.425752 1.698787 12 S 2.804025 2.204867 2.701632 3.020694 2.822871 13 O 3.936019 2.901556 3.031471 3.619632 3.910781 14 C 4.184931 3.764800 2.500544 1.337380 2.474871 15 H 4.828751 4.630868 3.498192 2.135553 2.746286 16 H 4.889559 4.231481 2.791115 2.132141 3.481554 17 C 3.678253 2.469740 1.340164 2.488490 3.766961 18 H 4.589056 3.473237 2.137171 2.776854 4.232066 19 H 4.052769 2.742523 2.132825 3.486583 4.632411 6 7 8 9 10 6 C 0.000000 7 H 2.149671 0.000000 8 H 3.386585 2.481476 0.000000 9 H 2.193346 4.308873 4.887600 0.000000 10 H 1.082781 2.526017 4.309996 2.511015 0.000000 11 O 2.409998 3.742310 3.694427 2.164432 3.114880 12 S 3.102549 3.527581 2.736425 3.589149 3.953371 13 O 4.384147 4.636705 3.081148 4.650531 5.315760 14 C 3.675707 5.252242 4.660003 2.698582 4.481125 15 H 4.043912 5.884600 5.598263 2.518819 4.654547 16 H 4.588625 5.929573 4.959862 3.779110 5.453406 17 C 4.206383 4.494269 2.672656 4.671452 5.267628 18 H 4.908712 5.466557 3.751010 4.972769 5.942814 19 H 4.852664 4.674668 2.491855 5.606768 5.904011 11 12 13 14 15 11 O 0.000000 12 S 1.538572 0.000000 13 O 2.692364 1.433983 0.000000 14 C 3.371663 4.093749 4.436105 0.000000 15 H 3.710169 4.726769 5.175074 1.080658 0.000000 16 H 4.220175 4.681287 4.728400 1.082544 1.804793 17 C 4.061675 3.611828 3.422556 2.980028 4.060456 18 H 4.621539 4.365405 4.047181 2.751524 3.781103 19 H 4.762341 4.002495 3.626786 4.059881 5.140251 16 17 18 19 16 H 0.000000 17 C 2.751613 0.000000 18 H 2.148928 1.079206 0.000000 19 H 3.780123 1.079880 1.800535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3020537 1.1279301 0.9499346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9031993302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000269 0.000043 0.000110 Rot= 1.000000 0.000034 0.000045 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.528408869684E-03 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.25D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.10D-04 Max=4.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.79D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=5.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.10D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.38D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.20D-09 Max=5.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464074 -0.004319583 -0.000969405 2 6 0.013915958 0.003237074 -0.017330079 3 6 -0.000942495 0.000714648 0.000334637 4 6 -0.000389220 0.001521555 -0.000367496 5 6 0.025646904 0.011207028 -0.013806408 6 6 0.003307940 -0.000094407 0.003849311 7 1 -0.001405358 0.000510683 0.000961051 8 1 0.000409438 -0.000101594 -0.000598273 9 1 0.000740668 0.000253546 -0.000261543 10 1 -0.001773791 0.000179475 0.000381855 11 8 -0.028115226 -0.013069088 0.004437861 12 16 -0.005730701 -0.000213894 0.022439702 13 8 -0.003047164 0.000942920 -0.000812984 14 6 -0.001094624 -0.000779784 0.000449349 15 1 0.000161501 0.000013588 -0.000151453 16 1 -0.000450006 -0.000251500 0.000299330 17 6 -0.000653353 0.000203237 0.000960577 18 1 -0.000217761 -0.000028826 0.000235149 19 1 0.000101365 0.000074923 -0.000051182 ------------------------------------------------------------------- Cartesian Forces: Max 0.028115226 RMS 0.007336508 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 = 0.000009646 at pt 28 Maximum DWI gradient std dev = 0.005518381 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30664 NET REACTION COORDINATE UP TO THIS POINT = 1.22450 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168778 -1.302638 1.591653 2 6 0 0.291257 0.117172 1.392206 3 6 0 -0.821583 0.808703 0.699001 4 6 0 -1.464320 0.008900 -0.376653 5 6 0 -0.827666 -1.334355 -0.587468 6 6 0 -0.419816 -2.050330 0.615234 7 1 0 0.635198 -1.758687 2.463487 8 1 0 0.796761 0.696775 2.167315 9 1 0 -1.194087 -1.924110 -1.437870 10 1 0 -0.464970 -3.131459 0.637684 11 8 0 0.639372 -0.860089 -1.174444 12 16 0 1.552516 0.120519 -0.381412 13 8 0 1.817348 1.512544 -0.614434 14 6 0 -2.453305 0.448140 -1.161374 15 1 0 -2.897546 -0.138870 -1.952472 16 1 0 -2.891343 1.433677 -1.066851 17 6 0 -1.159881 2.075220 0.975581 18 1 0 -1.928787 2.618936 0.448257 19 1 0 -0.681529 2.661264 1.746232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438973 0.000000 3 C 2.497078 1.482282 0.000000 4 C 2.874259 2.494522 1.486549 0.000000 5 C 2.396345 2.697782 2.499547 1.501368 0.000000 6 C 1.363407 2.409850 2.888338 2.513017 1.457893 7 H 1.088863 2.187416 3.439057 3.949523 3.410037 8 H 2.173339 1.091909 2.188038 3.472381 3.788546 9 H 3.379591 3.792415 3.489017 2.221651 1.097843 10 H 2.157841 3.419765 3.956742 3.448106 2.205023 11 O 2.840529 2.768378 2.903283 2.411873 1.649749 12 S 2.798766 2.176351 2.697635 3.018904 2.797210 13 O 3.938256 2.881427 3.030587 3.617572 3.886086 14 C 4.185654 3.763367 2.500704 1.336716 2.479790 15 H 4.828822 4.628272 3.498261 2.135224 2.752604 16 H 4.890746 4.231913 2.791547 2.131375 3.485767 17 C 3.681685 2.472515 1.339779 2.488152 3.765460 18 H 4.591935 3.475407 2.136754 2.776418 4.232459 19 H 4.057023 2.746643 2.132672 3.486322 4.629523 6 7 8 9 10 6 C 0.000000 7 H 2.148057 0.000000 8 H 3.381656 2.478531 0.000000 9 H 2.197877 4.312103 4.881584 0.000000 10 H 1.082305 2.535435 4.311277 2.509428 0.000000 11 O 2.396143 3.747271 3.689980 2.136143 3.108457 12 S 3.097737 3.530770 2.720155 3.583356 3.960324 13 O 4.383042 4.644571 3.073306 4.642992 5.323865 14 C 3.678826 5.248671 4.658854 2.699934 4.472540 15 H 4.047956 5.882583 5.596325 2.520649 4.645635 16 H 4.590878 5.923763 4.960339 3.780617 5.443638 17 C 4.206864 4.487206 2.673722 4.671247 5.263704 18 H 4.909879 5.458823 3.752129 4.973582 5.936807 19 H 4.852501 4.667354 2.494368 5.605967 5.901815 11 12 13 14 15 11 O 0.000000 12 S 1.557024 0.000000 13 O 2.707513 1.436026 0.000000 14 C 3.358018 4.094176 4.435152 0.000000 15 H 3.692598 4.726369 5.171822 1.080632 0.000000 16 H 4.211756 4.684239 4.731033 1.082634 1.804790 17 C 4.059059 3.608239 3.421790 2.981092 4.061424 18 H 4.618681 4.364620 4.048079 2.752887 3.782524 19 H 4.761834 3.996650 3.624457 4.060946 5.141196 16 17 18 19 16 H 0.000000 17 C 2.753373 0.000000 18 H 2.151024 1.079311 0.000000 19 H 3.782021 1.079894 1.800606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3034370 1.1321386 0.9518542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1371367597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000291 0.000054 0.000113 Rot= 1.000000 0.000039 0.000042 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525811311871E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=8.68D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.76D-03 Max=4.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.86D-04 Max=4.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=4.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.70D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.14D-07 Max=9.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=2.39D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.16D-09 Max=3.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130105 -0.003943142 -0.000771364 2 6 0.015838283 0.003317770 -0.019584716 3 6 -0.000933026 0.000845173 0.000094861 4 6 -0.000251154 0.001639858 -0.000496699 5 6 0.027398914 0.011835551 -0.014509729 6 6 0.003194532 0.000002215 0.003462385 7 1 -0.001632605 0.000642548 0.001102125 8 1 0.000574226 -0.000081475 -0.000782483 9 1 0.000728945 0.000284155 -0.000245656 10 1 -0.002051699 0.000257266 0.000408910 11 8 -0.029918966 -0.014089977 0.003450955 12 16 -0.006501849 -0.000435119 0.026640069 13 8 -0.003803363 0.000853486 -0.001078650 14 6 -0.001304411 -0.000992365 0.000606155 15 1 0.000203871 0.000006279 -0.000178170 16 1 -0.000551688 -0.000317232 0.000359906 17 6 -0.000706617 0.000146816 0.001269611 18 1 -0.000289232 -0.000063769 0.000320564 19 1 0.000135943 0.000091963 -0.000068073 ------------------------------------------------------------------- Cartesian Forces: Max 0.029918966 RMS 0.008035172 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 = 0.000011180 at pt 28 Maximum DWI gradient std dev = 0.004760654 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30662 NET REACTION COORDINATE UP TO THIS POINT = 1.53113 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168681 -1.305774 1.590894 2 6 0 0.305050 0.119977 1.375192 3 6 0 -0.822290 0.809451 0.698948 4 6 0 -1.464459 0.010289 -0.377124 5 6 0 -0.804814 -1.324476 -0.599569 6 6 0 -0.417201 -2.050102 0.618087 7 1 0 0.618514 -1.752114 2.475488 8 1 0 0.803336 0.696202 2.158667 9 1 0 -1.187213 -1.921340 -1.440377 10 1 0 -0.486333 -3.129429 0.641919 11 8 0 0.620702 -0.868926 -1.172750 12 16 0 1.550399 0.120322 -0.372519 13 8 0 1.814723 1.513010 -0.615204 14 6 0 -2.454465 0.447205 -1.160793 15 1 0 -2.895367 -0.138905 -1.954386 16 1 0 -2.897315 1.430315 -1.062989 17 6 0 -1.160485 2.075295 0.976781 18 1 0 -1.932009 2.618066 0.451961 19 1 0 -0.679994 2.662216 1.745466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448409 0.000000 3 C 2.500354 1.484445 0.000000 4 C 2.876154 2.492750 1.486261 0.000000 5 C 2.397116 2.686619 2.498018 1.505394 0.000000 6 C 1.357806 2.409169 2.889235 2.516427 1.469510 7 H 1.088153 2.194000 3.434185 3.947434 3.415364 8 H 2.175560 1.092775 2.187753 3.470389 3.778511 9 H 3.377273 3.784343 3.488137 2.222288 1.099743 10 H 2.157617 3.423830 3.953592 3.442819 2.213724 11 O 2.834235 2.751286 2.898694 2.398737 1.602547 12 S 2.792469 2.146017 2.693064 3.016868 2.772367 13 O 3.939780 2.860303 3.029163 3.614953 3.861806 14 C 4.186360 3.762076 2.500770 1.336093 2.484990 15 H 4.828973 4.625557 3.498172 2.134833 2.758898 16 H 4.891790 4.232830 2.792064 2.130718 3.490300 17 C 3.684487 2.475842 1.339376 2.487913 3.764283 18 H 4.594190 3.478108 2.136251 2.776055 4.233193 19 H 4.060676 2.751435 2.132648 3.486186 4.626931 6 7 8 9 10 6 C 0.000000 7 H 2.147427 0.000000 8 H 3.377171 2.475639 0.000000 9 H 2.201538 4.315471 4.875134 0.000000 10 H 1.081801 2.545517 4.312681 2.507323 0.000000 11 O 2.383174 3.753621 3.685284 2.108970 3.102971 12 S 3.092489 3.533493 2.701230 3.578159 3.967145 13 O 4.381582 4.652346 3.063403 4.635439 5.331740 14 C 3.681222 5.244306 4.657690 2.700759 4.462692 15 H 4.051122 5.879931 5.594194 2.521719 4.635458 16 H 4.592416 5.916902 4.961129 3.781595 5.432385 17 C 4.207141 4.478842 2.674947 4.670810 5.258875 18 H 4.910604 5.449615 3.753467 4.974120 5.929566 19 H 4.852421 4.658902 2.497241 5.604985 5.899023 11 12 13 14 15 11 O 0.000000 12 S 1.575854 0.000000 13 O 2.722161 1.438174 0.000000 14 C 3.344995 4.094772 4.433912 0.000000 15 H 3.675136 4.725921 5.167899 1.080606 0.000000 16 H 4.204164 4.687748 4.733989 1.082676 1.804728 17 C 4.057284 3.604361 3.420883 2.982329 4.062542 18 H 4.616831 4.364133 4.049443 2.754373 3.784105 19 H 4.762012 3.990206 3.621747 4.062187 5.142282 16 17 18 19 16 H 0.000000 17 C 2.755584 0.000000 18 H 2.153518 1.079484 0.000000 19 H 3.784378 1.079918 1.800735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3050290 1.1362713 0.9537637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.3750754992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000320 0.000066 0.000116 Rot= 1.000000 0.000045 0.000037 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101613693815E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=4.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=6.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=3.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=4.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.05D-07 Max=7.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.98D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.26D-09 Max=3.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220036 -0.003019869 -0.000606790 2 6 0.016737204 0.003061688 -0.020595028 3 6 -0.000710430 0.000929842 -0.000256963 4 6 -0.000022181 0.001628144 -0.000623465 5 6 0.025993955 0.011130679 -0.013638418 6 6 0.002681253 0.000235937 0.002730713 7 1 -0.001760040 0.000762407 0.001143313 8 1 0.000744561 -0.000044384 -0.000958654 9 1 0.000636157 0.000285261 -0.000206702 10 1 -0.002190348 0.000349384 0.000412868 11 8 -0.028218748 -0.013480391 0.001569076 12 16 -0.006797347 -0.000794112 0.029488754 13 8 -0.004523720 0.000535318 -0.001372556 14 6 -0.001480811 -0.001211071 0.000763248 15 1 0.000236944 -0.000006238 -0.000194942 16 1 -0.000635946 -0.000378128 0.000410068 17 6 -0.000718026 0.000023371 0.001598644 18 1 -0.000364602 -0.000109736 0.000419998 19 1 0.000172090 0.000101898 -0.000083161 ------------------------------------------------------------------- Cartesian Forces: Max 0.029488754 RMS 0.008021975 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 = 0.000011290 at pt 19 Maximum DWI gradient std dev = 0.004788670 at pt 36 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 = 0.30657 NET REACTION COORDINATE UP TO THIS POINT = 1.83769 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168880 -1.308050 1.590200 2 6 0 0.319939 0.122593 1.356897 3 6 0 -0.822739 0.810300 0.698536 4 6 0 -1.464383 0.011690 -0.377727 5 6 0 -0.783287 -1.315235 -0.610934 6 6 0 -0.415068 -2.049597 0.620334 7 1 0 0.600208 -1.744069 2.488114 8 1 0 0.811993 0.696042 2.147828 9 1 0 -1.181328 -1.918580 -1.442484 10 1 0 -0.509541 -3.126430 0.646377 11 8 0 0.603243 -0.877319 -1.172457 12 16 0 1.548159 0.119970 -0.362431 13 8 0 1.811486 1.513219 -0.616217 14 6 0 -2.455831 0.446028 -1.160044 15 1 0 -2.892804 -0.139106 -1.956503 16 1 0 -2.904365 1.426182 -1.058474 17 6 0 -1.161112 2.075227 0.978346 18 1 0 -1.936234 2.616633 0.456958 19 1 0 -0.677982 2.663283 1.744542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457391 0.000000 3 C 2.503153 1.487310 0.000000 4 C 2.877846 2.490989 1.485876 0.000000 5 C 2.398263 2.675223 2.496831 1.509637 0.000000 6 C 1.353339 2.408561 2.889865 2.519145 1.480167 7 H 1.087385 2.200598 3.428144 3.944397 3.420827 8 H 2.177367 1.093861 2.187659 3.468235 3.768410 9 H 3.375349 3.775808 3.487024 2.222559 1.101788 10 H 2.158139 3.427686 3.949514 3.436322 2.221756 11 O 2.829571 2.734542 2.895185 2.386841 1.558700 12 S 2.784676 2.112965 2.687632 3.014526 2.749038 13 O 3.940303 2.837558 3.026849 3.611480 3.838363 14 C 4.186853 3.760917 2.500801 1.335529 2.490174 15 H 4.829021 4.622642 3.497967 2.134399 2.764759 16 H 4.892477 4.234324 2.792770 2.130200 3.494943 17 C 3.686435 2.479837 1.338966 2.487789 3.763481 18 H 4.595528 3.481442 2.135666 2.775801 4.234296 19 H 4.063555 2.757031 2.132752 3.486173 4.624712 6 7 8 9 10 6 C 0.000000 7 H 2.147727 0.000000 8 H 3.373047 2.472810 0.000000 9 H 2.204436 4.319019 4.868255 0.000000 10 H 1.081284 2.556259 4.314174 2.504704 0.000000 11 O 2.371770 3.761788 3.680126 2.083706 3.099185 12 S 3.086601 3.535373 2.678656 3.573835 3.973782 13 O 4.379527 4.659828 3.050690 4.627839 5.339256 14 C 3.682744 5.238793 4.656522 2.701018 4.451254 15 H 4.053300 5.876364 5.591827 2.521883 4.623747 16 H 4.593042 5.908537 4.962338 3.782030 5.419223 17 C 4.207009 4.468632 2.676375 4.670259 5.252807 18 H 4.910635 5.438277 3.755058 4.974527 5.920651 19 H 4.852237 4.648809 2.500541 5.603923 5.895347 11 12 13 14 15 11 O 0.000000 12 S 1.594864 0.000000 13 O 2.735676 1.440448 0.000000 14 C 3.333067 4.095660 4.432227 0.000000 15 H 3.658146 4.725498 5.163031 1.080590 0.000000 16 H 4.197907 4.692082 4.737343 1.082683 1.804638 17 C 4.056652 3.600119 3.419769 2.983839 4.063910 18 H 4.616453 4.364140 4.051498 2.756121 3.786016 19 H 4.763012 3.982898 3.618464 4.063691 5.143594 16 17 18 19 16 H 0.000000 17 C 2.758410 0.000000 18 H 2.156614 1.079713 0.000000 19 H 3.787360 1.079945 1.800901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3069652 1.1403214 0.9556754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6170612128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000359 0.000081 0.000122 Rot= 1.000000 0.000052 0.000030 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.148108117039E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.63D-03 Max=4.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=5.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.57D-06 Max=3.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.15D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=9.99D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.93D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.22D-09 Max=4.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000499364 -0.001745531 -0.000592647 2 6 0.016568254 0.002602107 -0.020345160 3 6 -0.000255517 0.000968156 -0.000687508 4 6 0.000236233 0.001508368 -0.000727381 5 6 0.021610368 0.009231250 -0.011459254 6 6 0.001871637 0.000596044 0.001909456 7 1 -0.001769124 0.000859676 0.001073719 8 1 0.000889885 0.000005174 -0.001093417 9 1 0.000472305 0.000249182 -0.000153951 10 1 -0.002171346 0.000442346 0.000407812 11 8 -0.023281823 -0.011350031 -0.000993431 12 16 -0.006485830 -0.001272785 0.030814852 13 8 -0.005200423 0.000014372 -0.001676981 14 6 -0.001624097 -0.001419496 0.000908093 15 1 0.000251237 -0.000024387 -0.000195885 16 1 -0.000689841 -0.000426512 0.000441962 17 6 -0.000691276 -0.000174405 0.001933025 18 1 -0.000436767 -0.000163720 0.000529582 19 1 0.000206759 0.000100193 -0.000092886 ------------------------------------------------------------------- Cartesian Forces: Max 0.030814852 RMS 0.007389908 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= -0.0000929042 Current lowest Hessian eigenvalue = 0.0001212916 Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010308 at pt 29 Maximum DWI gradient std dev = 0.005394336 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30642 NET REACTION COORDINATE UP TO THIS POINT = 2.14411 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169343 -1.309223 1.589337 2 6 0 0.336249 0.125073 1.336877 3 6 0 -0.822688 0.811294 0.697597 4 6 0 -1.464050 0.013116 -0.378506 5 6 0 -0.764272 -1.307055 -0.621247 6 6 0 -0.413588 -2.048606 0.622060 7 1 0 0.580043 -1.734008 2.501236 8 1 0 0.823304 0.696467 2.134209 9 1 0 -1.176877 -1.916063 -1.444183 10 1 0 -0.534885 -3.122169 0.651443 11 8 0 0.587980 -0.884827 -1.174195 12 16 0 1.545857 0.119361 -0.350705 13 8 0 1.807288 1.513009 -0.617609 14 6 0 -2.457527 0.444488 -1.159051 15 1 0 -2.889874 -0.139600 -1.958805 16 1 0 -2.912833 1.421027 -1.053095 17 6 0 -1.161782 2.074905 0.980472 18 1 0 -1.941921 2.614346 0.463991 19 1 0 -0.675274 2.664407 1.743448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465878 0.000000 3 C 2.505178 1.490876 0.000000 4 C 2.879055 2.489207 1.485406 0.000000 5 C 2.399651 2.663905 2.496029 1.513757 0.000000 6 C 1.349860 2.407925 2.889999 2.520972 1.489527 7 H 1.086589 2.207113 3.420428 3.940009 3.426277 8 H 2.178840 1.095195 2.187768 3.465933 3.758595 9 H 3.373841 3.766973 3.485849 2.222581 1.103792 10 H 2.159249 3.431221 3.944247 3.428433 2.228676 11 O 2.827097 2.718225 2.893167 2.377025 1.520728 12 S 2.774780 2.076323 2.680991 3.011909 2.728471 13 O 3.939349 2.812533 3.023070 3.606730 3.816504 14 C 4.186835 3.759903 2.500877 1.335039 2.494844 15 H 4.828679 4.619464 3.497704 2.133927 2.769512 16 H 4.892496 4.236508 2.793816 2.129849 3.499319 17 C 3.687131 2.484546 1.338550 2.487803 3.763133 18 H 4.595458 3.485465 2.135007 2.775710 4.235798 19 H 4.065325 2.763457 2.132971 3.486288 4.623010 6 7 8 9 10 6 C 0.000000 7 H 2.148855 0.000000 8 H 3.369262 2.470039 0.000000 9 H 2.206703 4.322759 4.861165 0.000000 10 H 1.080793 2.567448 4.315698 2.501699 0.000000 11 O 2.363060 3.772262 3.674426 2.061811 3.098303 12 S 3.079899 3.535723 2.651402 3.570984 3.980113 13 O 4.376549 4.666524 3.034382 4.620282 5.346134 14 C 3.683145 5.231671 4.655417 2.700660 4.437959 15 H 4.054277 5.871493 5.589228 2.520916 4.610324 16 H 4.592464 5.898110 4.964133 3.781886 5.403769 17 C 4.206139 4.455839 2.678016 4.669797 5.245078 18 H 4.909574 5.423915 3.756908 4.975041 5.909526 19 H 4.851648 4.636391 2.504240 5.602973 5.890386 11 12 13 14 15 11 O 0.000000 12 S 1.613709 0.000000 13 O 2.747020 1.442859 0.000000 14 C 3.323014 4.097098 4.429847 0.000000 15 H 3.642314 4.725331 5.156865 1.080597 0.000000 16 H 4.193724 4.697617 4.741061 1.082663 1.804548 17 C 4.057619 3.595482 3.418328 2.985762 4.065672 18 H 4.618253 4.365006 4.054550 2.758333 3.788506 19 H 4.765030 3.974439 3.614336 4.065584 5.145250 16 17 18 19 16 H 0.000000 17 C 2.762089 0.000000 18 H 2.160610 1.079984 0.000000 19 H 3.791217 1.079970 1.801086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3094109 1.1442193 0.9575900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8589098445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000409 0.000095 0.000134 Rot= 1.000000 0.000061 0.000018 0.000062 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) = -0.188814952095E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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=1.32D-02 Max=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.58D-03 Max=4.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=2.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.27D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.74D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.93D-09 Max=4.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000649316 -0.000332824 -0.000768792 2 6 0.015286493 0.002095221 -0.018786866 3 6 0.000393146 0.000968797 -0.001159753 4 6 0.000445772 0.001299777 -0.000793328 5 6 0.015261648 0.006566528 -0.008543929 6 6 0.000867778 0.001029641 0.001199254 7 1 -0.001643299 0.000918483 0.000893308 8 1 0.000968280 0.000060540 -0.001142132 9 1 0.000268325 0.000180058 -0.000097646 10 1 -0.001988064 0.000517747 0.000406861 11 8 -0.016225046 -0.008150572 -0.003734882 12 16 -0.005386884 -0.001851885 0.030401290 13 8 -0.005806951 -0.000635106 -0.001975373 14 6 -0.001738436 -0.001586115 0.001029614 15 1 0.000235233 -0.000048455 -0.000173333 16 1 -0.000698029 -0.000451533 0.000444152 17 6 -0.000629938 -0.000442361 0.002253630 18 1 -0.000494265 -0.000220816 0.000640454 19 1 0.000234920 0.000082876 -0.000092530 ------------------------------------------------------------------- Cartesian Forces: Max 0.030401290 RMS 0.006369930 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 = 0.000008333 at pt 33 Maximum DWI gradient std dev = 0.006373471 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30610 NET REACTION COORDINATE UP TO THIS POINT = 2.45022 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170005 -1.308899 1.587990 2 6 0 0.353855 0.127517 1.315249 3 6 0 -0.821774 0.812488 0.695868 4 6 0 -1.463440 0.014542 -0.379516 5 6 0 -0.749281 -1.300514 -0.630131 6 6 0 -0.413105 -2.046856 0.623354 7 1 0 0.558480 -1.721487 2.514179 8 1 0 0.837411 0.697724 2.117747 9 1 0 -1.174400 -1.914138 -1.445473 10 1 0 -0.561994 -3.116380 0.657648 11 8 0 0.576215 -0.890783 -1.178632 12 16 0 1.543769 0.118320 -0.337067 13 8 0 1.801669 1.512143 -0.619578 14 6 0 -2.459718 0.442453 -1.157712 15 1 0 -2.886843 -0.140612 -1.961070 16 1 0 -2.922880 1.414685 -1.046788 17 6 0 -1.162502 2.074150 0.983436 18 1 0 -1.949581 2.610824 0.474027 19 1 0 -0.671630 2.665410 1.742281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473594 0.000000 3 C 2.505951 1.494966 0.000000 4 C 2.879361 2.487480 1.484891 0.000000 5 C 2.401086 2.653429 2.495657 1.517302 0.000000 6 C 1.347264 2.407248 2.889311 2.521570 1.497085 7 H 1.085803 2.213170 3.410629 3.933882 3.431347 8 H 2.180048 1.096798 2.188106 3.463665 3.749851 9 H 3.372778 3.758391 3.484849 2.222525 1.105460 10 H 2.160636 3.434252 3.937633 3.419209 2.234014 11 O 2.827370 2.702929 2.892967 2.370316 1.491869 12 S 2.762250 2.036204 2.672942 3.009299 2.712390 13 O 3.936236 2.785122 3.017013 3.600191 3.797170 14 C 4.185875 3.759111 2.501109 1.334641 2.498373 15 H 4.827529 4.616090 3.497460 2.133415 2.772353 16 H 4.891411 4.239459 2.795377 2.129698 3.502919 17 C 3.685929 2.489743 1.338126 2.488008 3.763337 18 H 4.593232 3.490027 2.134285 2.775886 4.237741 19 H 4.065376 2.770357 2.133270 3.486557 4.622004 6 7 8 9 10 6 C 0.000000 7 H 2.150596 0.000000 8 H 3.365965 2.467294 0.000000 9 H 2.208445 4.326526 4.854456 0.000000 10 H 1.080382 2.578351 4.317130 2.498709 0.000000 11 O 2.358476 3.785134 3.668473 2.045265 3.101730 12 S 3.072418 3.533453 2.619306 3.570419 3.985848 13 O 4.372250 4.671436 3.014303 4.612861 5.351769 14 C 3.682048 5.222542 4.654553 2.699698 4.422915 15 H 4.053689 5.864918 5.586558 2.518669 4.595411 16 H 4.590273 5.885230 4.966700 3.781163 5.386041 17 C 4.204039 4.439799 2.679713 4.669708 5.235298 18 H 4.906836 5.405692 3.758869 4.976008 5.895759 19 H 4.850184 4.621024 2.507981 5.602393 5.883667 11 12 13 14 15 11 O 0.000000 12 S 1.631773 0.000000 13 O 2.754693 1.445360 0.000000 14 C 3.315848 4.099565 4.426426 0.000000 15 H 3.628738 4.725967 5.149111 1.080640 0.000000 16 H 4.192401 4.704808 4.744825 1.082616 1.804483 17 C 4.060604 3.590668 3.416404 2.988264 4.068002 18 H 4.623005 4.367373 4.058934 2.761276 3.791906 19 H 4.768161 3.964763 3.609101 4.068016 5.147401 16 17 18 19 16 H 0.000000 17 C 2.766882 0.000000 18 H 2.165857 1.080283 0.000000 19 H 3.796227 1.079995 1.801279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3125182 1.1477767 0.9594954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.0911733361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000462 0.000107 0.000157 Rot= 1.000000 0.000071 -0.000001 0.000062 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) = -0.222307916022E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.54D-03 Max=5.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=4.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.90D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.97D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.56D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=3.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000636101 0.000966692 -0.001069756 2 6 0.012910774 0.001695774 -0.015895638 3 6 0.001093296 0.000947437 -0.001615006 4 6 0.000551039 0.001023597 -0.000830734 5 6 0.008956414 0.003922882 -0.005772650 6 6 -0.000178477 0.001464937 0.000698371 7 1 -0.001381573 0.000913567 0.000630173 8 1 0.000931609 0.000112772 -0.001057412 9 1 0.000089175 0.000101024 -0.000054507 10 1 -0.001664988 0.000553694 0.000409917 11 8 -0.009164742 -0.004725929 -0.005781852 12 16 -0.003391720 -0.002520998 0.028003037 13 8 -0.006275806 -0.001293417 -0.002256891 14 6 -0.001824292 -0.001674049 0.001120755 15 1 0.000178993 -0.000077784 -0.000121413 16 1 -0.000649297 -0.000442024 0.000408814 17 6 -0.000545106 -0.000744685 0.002526186 18 1 -0.000519190 -0.000271499 0.000734480 19 1 0.000247790 0.000048008 -0.000075875 ------------------------------------------------------------------- Cartesian Forces: Max 0.028003037 RMS 0.005257928 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 = 0.000005737 at pt 33 Maximum DWI gradient std dev = 0.006964977 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30571 NET REACTION COORDINATE UP TO THIS POINT = 2.75593 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170706 -1.306692 1.585870 2 6 0 0.371693 0.130133 1.293368 3 6 0 -0.819659 0.813943 0.693053 4 6 0 -1.462573 0.015891 -0.380850 5 6 0 -0.738937 -1.295872 -0.637584 6 6 0 -0.414027 -2.044031 0.624296 7 1 0 0.537128 -1.706701 2.525612 8 1 0 0.853161 0.700061 2.099805 9 1 0 -1.173813 -1.913024 -1.446583 10 1 0 -0.589529 -3.108975 0.665373 11 8 0 0.568663 -0.894580 -1.185846 12 16 0 1.542528 0.116591 -0.321841 13 8 0 1.794165 1.510351 -0.622389 14 6 0 -2.462592 0.439818 -1.155908 15 1 0 -2.884444 -0.142474 -1.962712 16 1 0 -2.934209 1.407280 -1.039773 17 6 0 -1.163273 2.072753 0.987535 18 1 0 -1.959458 2.605784 0.487917 19 1 0 -0.666984 2.665910 1.741394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480006 0.000000 3 C 2.505002 1.499097 0.000000 4 C 2.878336 2.486079 1.484417 0.000000 5 C 2.402356 2.644913 2.495682 1.519962 0.000000 6 C 1.345439 2.406658 2.887434 2.520525 1.502548 7 H 1.085075 2.218052 3.398939 3.926022 3.435539 8 H 2.181039 1.098621 2.188663 3.461843 3.743236 9 H 3.372113 3.751055 3.484224 2.222585 1.106559 10 H 2.161827 3.436589 3.929759 3.409043 2.237713 11 O 2.830303 2.689858 2.894262 2.367044 1.473582 12 S 2.747179 1.994979 2.663876 3.007367 2.701819 13 O 3.930364 2.756548 3.007898 3.591392 3.780440 14 C 4.183528 3.758727 2.501571 1.334341 2.500454 15 H 4.825120 4.612896 3.497308 2.132859 2.772994 16 H 4.888777 4.243070 2.797510 2.129755 3.505426 17 C 3.682139 2.494679 1.337682 2.488521 3.764134 18 H 4.588090 3.494548 2.133523 2.776544 4.240206 19 H 4.062940 2.776642 2.133568 3.487045 4.621735 6 7 8 9 10 6 C 0.000000 7 H 2.152554 0.000000 8 H 3.363470 2.464486 0.000000 9 H 2.209746 4.329922 4.849093 0.000000 10 H 1.080090 2.587705 4.318298 2.496406 0.000000 11 O 2.358714 3.799401 3.663239 2.035051 3.109978 12 S 3.064567 3.527493 2.584576 3.572518 3.990555 13 O 4.366231 4.673273 2.992056 4.605180 5.355231 14 C 3.679028 5.211474 4.654204 2.698390 4.406740 15 H 4.051110 5.856537 5.584228 2.515452 4.579694 16 H 4.586065 5.870182 4.970038 3.780067 5.366713 17 C 4.200145 4.420556 2.680939 4.670274 5.223339 18 H 4.901809 5.383556 3.760424 4.977866 5.879342 19 H 4.847209 4.602675 2.510749 5.602384 5.874787 11 12 13 14 15 11 O 0.000000 12 S 1.648449 0.000000 13 O 2.757360 1.447832 0.000000 14 C 3.312103 4.103795 4.421614 0.000000 15 H 3.618444 4.728388 5.139814 1.080720 0.000000 16 H 4.194045 4.714072 4.747879 1.082540 1.804448 17 C 4.065495 3.586418 3.413882 2.991497 4.071071 18 H 4.630921 4.372150 4.064780 2.765269 3.796591 19 H 4.772070 3.954480 3.602783 4.071125 5.150200 16 17 18 19 16 H 0.000000 17 C 2.772913 0.000000 18 H 2.172645 1.080579 0.000000 19 H 3.802545 1.080019 1.801474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3163220 1.1507078 0.9614005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3054724700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000501 0.000111 0.000197 Rot= 1.000000 0.000075 -0.000025 0.000053 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) = -0.248853793917E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=5.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.29D-06 Max=3.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.57D-07 Max=2.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.06D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-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 6 0.000453967 0.001875182 -0.001307672 2 6 0.009723594 0.001490565 -0.011926983 3 6 0.001587659 0.000918959 -0.001948815 4 6 0.000566192 0.000738505 -0.000879293 5 6 0.004640317 0.002089046 -0.003885906 6 6 -0.001027576 0.001831094 0.000372717 7 1 -0.001030065 0.000819378 0.000357084 8 1 0.000757917 0.000151548 -0.000828980 9 1 0.000002698 0.000044018 -0.000044982 10 1 -0.001278368 0.000539068 0.000392604 11 8 -0.004141151 -0.001965989 -0.006365554 12 16 -0.000695140 -0.003223461 0.023668032 13 8 -0.006492649 -0.001835765 -0.002526736 14 6 -0.001872130 -0.001669221 0.001181584 15 1 0.000084841 -0.000109436 -0.000044699 16 1 -0.000551896 -0.000396202 0.000345150 17 6 -0.000470120 -0.000996771 0.002696178 18 1 -0.000491639 -0.000299374 0.000783111 19 1 0.000233551 -0.000001144 -0.000036841 ------------------------------------------------------------------- Cartesian Forces: Max 0.023668032 RMS 0.004201705 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 = 0.000003682 at pt 33 Maximum DWI gradient std dev = 0.007021925 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30564 NET REACTION COORDINATE UP TO THIS POINT = 3.06157 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171133 -1.302498 1.582955 2 6 0 0.388117 0.133272 1.273479 3 6 0 -0.816302 0.815735 0.688955 4 6 0 -1.461426 0.017151 -0.382724 5 6 0 -0.731927 -1.292547 -0.644362 6 6 0 -0.416576 -2.039777 0.624878 7 1 0 0.517797 -1.690707 2.534359 8 1 0 0.868073 0.703675 2.083053 9 1 0 -1.173825 -1.912462 -1.448230 10 1 0 -0.616244 -3.099917 0.674378 11 8 0 0.564702 -0.896060 -1.195023 12 16 0 1.543058 0.113822 -0.305864 13 8 0 1.784335 1.507348 -0.626484 14 6 0 -2.466402 0.436475 -1.153472 15 1 0 -2.883854 -0.145619 -1.962834 16 1 0 -2.946375 1.399075 -1.032254 17 6 0 -1.164172 2.070576 0.993084 18 1 0 -1.971312 2.599315 0.506095 19 1 0 -0.661651 2.665313 1.741588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484686 0.000000 3 C 2.502234 1.502681 0.000000 4 C 2.875868 2.485418 1.484054 0.000000 5 C 2.403448 2.639238 2.495939 1.521819 0.000000 6 C 1.344208 2.406316 2.884066 2.517524 1.506244 7 H 1.084459 2.221156 3.386384 3.917075 3.438694 8 H 2.181870 1.100513 2.189335 3.460916 3.739479 9 H 3.371803 3.745983 3.484027 2.222932 1.107145 10 H 2.162450 3.438193 3.920787 3.398222 2.240322 11 O 2.835005 2.680337 2.895995 2.366216 1.463447 12 S 2.730527 1.956678 2.654981 3.007021 2.695926 13 O 3.921642 2.728987 2.995333 3.579815 3.764480 14 C 4.179551 3.759029 2.502239 1.334114 2.501422 15 H 4.821197 4.610564 3.497279 2.132263 2.772112 16 H 4.884329 4.247058 2.800010 2.129947 3.507003 17 C 3.675406 2.498273 1.337211 2.489530 3.765457 18 H 4.579720 3.498164 2.132754 2.778048 4.243373 19 H 4.057366 2.780715 2.133751 3.487851 4.621943 6 7 8 9 10 6 C 0.000000 7 H 2.154303 0.000000 8 H 3.362013 2.461593 0.000000 9 H 2.210749 4.332641 4.845976 0.000000 10 H 1.079914 2.594504 4.319129 2.495278 0.000000 11 O 2.362845 3.813392 3.660187 2.029695 3.121903 12 S 3.056867 3.517720 2.551560 3.576630 3.993943 13 O 4.357983 4.671467 2.971030 4.595767 5.355550 14 C 3.673709 5.199081 4.654590 2.697248 4.389782 15 H 4.046178 5.846647 5.582783 2.512122 4.563422 16 H 4.579484 5.853885 4.973805 3.779054 5.346310 17 C 4.193981 4.399068 2.680759 4.671691 5.209203 18 H 4.894127 5.358526 3.760632 4.981114 5.860526 19 H 4.842001 4.581975 2.510912 5.602971 5.863350 11 12 13 14 15 11 O 0.000000 12 S 1.663624 0.000000 13 O 2.754471 1.450147 0.000000 14 C 3.311339 4.110755 4.415116 0.000000 15 H 3.611819 4.733964 5.129340 1.080818 0.000000 16 H 4.197833 4.725942 4.749315 1.082435 1.804430 17 C 4.071577 3.584026 3.410853 2.995628 4.075080 18 H 4.641423 4.380381 4.071856 2.770767 3.803026 19 H 4.776087 3.944985 3.596039 4.075072 5.153860 16 17 18 19 16 H 0.000000 17 C 2.780136 0.000000 18 H 2.181248 1.080832 0.000000 19 H 3.810187 1.080045 1.801669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3207229 1.1527271 0.9633709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5025271673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000529 0.000103 0.000263 Rot= 1.000000 0.000065 -0.000051 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.269217019081E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=3.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.43D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.27D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.94D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124286 0.002218264 -0.001268433 2 6 0.006314791 0.001407628 -0.007568687 3 6 0.001659269 0.000887342 -0.002027339 4 6 0.000554207 0.000548868 -0.000966250 5 6 0.002534759 0.001231938 -0.002864035 6 6 -0.001468570 0.002058621 0.000105447 7 1 -0.000680596 0.000637762 0.000149575 8 1 0.000491136 0.000168265 -0.000520663 9 1 0.000013092 0.000024737 -0.000070386 10 1 -0.000911745 0.000488049 0.000324025 11 8 -0.001384549 -0.000183498 -0.005539171 12 16 0.002095356 -0.003781011 0.018026754 13 8 -0.006325616 -0.002210035 -0.002800519 14 6 -0.001874027 -0.001585498 0.001212935 15 1 -0.000025954 -0.000137551 0.000039077 16 1 -0.000436367 -0.000328666 0.000277656 17 6 -0.000458507 -0.001102394 0.002705869 18 1 -0.000403628 -0.000287381 0.000757542 19 1 0.000182664 -0.000055440 0.000026602 ------------------------------------------------------------------- Cartesian Forces: Max 0.018026754 RMS 0.003207903 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 = 0.000002573 at pt 28 Maximum DWI gradient std dev = 0.007719627 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30560 NET REACTION COORDINATE UP TO THIS POINT = 3.36717 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170710 -1.296626 1.579715 2 6 0 0.401466 0.137212 1.257964 3 6 0 -0.812134 0.817976 0.683674 4 6 0 -1.459861 0.018574 -0.385501 5 6 0 -0.726248 -1.289408 -0.651376 6 6 0 -0.420616 -2.033744 0.624857 7 1 0 0.501277 -1.675385 2.540099 8 1 0 0.879305 0.708623 2.070369 9 1 0 -1.172496 -1.911641 -1.451454 10 1 0 -0.641369 -3.089141 0.683353 11 8 0 0.563538 -0.895315 -1.204847 12 16 0 1.546339 0.109655 -0.290238 13 8 0 1.771873 1.502753 -0.632632 14 6 0 -2.471542 0.432283 -1.150152 15 1 0 -2.886472 -0.150560 -1.960391 16 1 0 -2.959328 1.390187 -1.024046 17 6 0 -1.165487 2.067651 1.000396 18 1 0 -1.984259 2.592145 0.528122 19 1 0 -0.656689 2.662844 1.744324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487502 0.000000 3 C 2.498082 1.505349 0.000000 4 C 2.872383 2.485878 1.483822 0.000000 5 C 2.404652 2.636771 2.496158 1.523055 0.000000 6 C 1.343414 2.406177 2.879071 2.512541 1.508713 7 H 1.084007 2.222462 3.374642 3.908285 3.441120 8 H 2.182630 1.102200 2.189943 3.461093 3.738693 9 H 3.372007 3.743808 3.484170 2.223638 1.107446 10 H 2.162417 3.439046 3.910848 3.386779 2.242263 11 O 2.840625 2.675409 2.897301 2.366573 1.457803 12 S 2.714167 1.925726 2.648134 3.009088 2.693037 13 O 3.910847 2.705008 2.979711 3.564824 3.746615 14 C 4.174061 3.760354 2.503060 1.333920 2.501809 15 H 4.815826 4.609898 3.497430 2.131690 2.770752 16 H 4.878080 4.251170 2.802529 2.130131 3.507956 17 C 3.665977 2.499656 1.336734 2.491201 3.767111 18 H 4.568618 3.500150 2.132076 2.780821 4.247383 19 H 4.048343 2.781197 2.133701 3.489040 4.622176 6 7 8 9 10 6 C 0.000000 7 H 2.155565 0.000000 8 H 3.361529 2.459074 0.000000 9 H 2.211628 4.334723 4.845504 0.000000 10 H 1.079823 2.598433 4.319639 2.495196 0.000000 11 O 2.369049 3.825834 3.660515 2.026709 3.135279 12 S 3.049667 3.505613 2.525106 3.581358 3.995778 13 O 4.346849 4.667033 2.955256 4.582343 5.351733 14 C 3.665820 5.186315 4.655781 2.696717 4.371693 15 H 4.038606 5.835781 5.582679 2.509609 4.545892 16 H 4.570255 5.837520 4.977453 3.778560 5.324709 17 C 4.185367 4.377111 2.678241 4.674011 5.193045 18 H 4.883971 5.332705 3.758481 4.986158 5.839903 19 H 4.833929 4.560084 2.506903 5.604014 5.849037 11 12 13 14 15 11 O 0.000000 12 S 1.677013 0.000000 13 O 2.745584 1.452178 0.000000 14 C 3.313189 4.121517 4.406847 0.000000 15 H 3.609443 4.744147 5.118258 1.080907 0.000000 16 H 4.203188 4.741230 4.748698 1.082320 1.804425 17 C 4.078210 3.585175 3.407929 3.000844 4.080258 18 H 4.653690 4.392902 4.079541 2.778318 3.811707 19 H 4.779860 3.938470 3.590772 4.080083 5.158690 16 17 18 19 16 H 0.000000 17 C 2.788402 0.000000 18 H 2.191959 1.080983 0.000000 19 H 3.819119 1.080073 1.801829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3255078 1.1534754 0.9654278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.6809393058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000565 0.000084 0.000356 Rot= 1.000000 0.000036 -0.000070 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284259987056E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=3.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.07D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.17D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.20D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.76D-09 Max=2.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305778 0.002015962 -0.000906231 2 6 0.003415849 0.001270590 -0.003823700 3 6 0.001316765 0.000849599 -0.001760263 4 6 0.000538261 0.000538097 -0.001051968 5 6 0.001699030 0.001027218 -0.002246559 6 6 -0.001457902 0.002067418 -0.000170023 7 1 -0.000420779 0.000413597 0.000041372 8 1 0.000231451 0.000155405 -0.000244353 9 1 0.000065075 0.000038422 -0.000105162 10 1 -0.000603894 0.000411623 0.000203953 11 8 0.000107233 0.000743662 -0.003952815 12 16 0.004084618 -0.003910714 0.012255661 13 8 -0.005667097 -0.002419860 -0.003058505 14 6 -0.001824926 -0.001430111 0.001213363 15 1 -0.000118422 -0.000153275 0.000107089 16 1 -0.000337155 -0.000261345 0.000226019 17 6 -0.000543128 -0.001024721 0.002522196 18 1 -0.000275650 -0.000231419 0.000643421 19 1 0.000096451 -0.000100147 0.000106505 ------------------------------------------------------------------- Cartesian Forces: Max 0.012255661 RMS 0.002360956 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 = 0.000001554 at pt 33 Maximum DWI gradient std dev = 0.008783945 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 3.67226 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168595 -1.290016 1.577084 2 6 0 0.410560 0.141673 1.248330 3 6 0 -0.808057 0.820725 0.678027 4 6 0 -1.457735 0.020750 -0.389390 5 6 0 -0.720558 -1.285315 -0.658877 6 6 0 -0.425482 -2.026101 0.623775 7 1 0 0.486780 -1.663049 2.543555 8 1 0 0.885238 0.714293 2.063333 9 1 0 -1.168414 -1.909322 -1.456944 10 1 0 -0.663437 -3.077257 0.689777 11 8 0 0.565277 -0.892776 -1.213596 12 16 0 1.552612 0.104175 -0.276322 13 8 0 1.757459 1.496292 -0.641679 14 6 0 -2.478313 0.427315 -1.145723 15 1 0 -2.893082 -0.157462 -1.954733 16 1 0 -2.973432 1.380671 -1.014692 17 6 0 -1.167741 2.064334 1.009402 18 1 0 -1.996566 2.585726 0.551461 19 1 0 -0.654280 2.658001 1.751385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488745 0.000000 3 C 2.493468 1.507112 0.000000 4 C 2.868811 2.487424 1.483718 0.000000 5 C 2.406271 2.636885 2.496072 1.523765 0.000000 6 C 1.342962 2.405885 2.872931 2.506322 1.510309 7 H 1.083726 2.222710 3.365403 3.901088 3.443243 8 H 2.183408 1.103377 2.190354 3.462134 3.739979 9 H 3.372901 3.744095 3.484410 2.224535 1.107642 10 H 2.161903 3.439036 3.900682 3.375375 2.243477 11 O 2.846586 2.674902 2.898339 2.367789 1.454362 12 S 2.700812 1.905322 2.645181 3.013625 2.691530 13 O 3.900117 2.687241 2.963087 3.546597 3.725346 14 C 4.167616 3.762801 2.504114 1.333759 2.501964 15 H 4.809395 4.611198 3.497943 2.131262 2.769686 16 H 4.870545 4.255324 2.804939 2.130194 3.508494 17 C 3.655095 2.498949 1.336317 2.493381 3.768724 18 H 4.556446 3.500468 2.131619 2.784716 4.251832 19 H 4.036626 2.778283 2.133384 3.490495 4.622067 6 7 8 9 10 6 C 0.000000 7 H 2.156289 0.000000 8 H 3.361558 2.457873 0.000000 9 H 2.212460 4.336394 4.846977 0.000000 10 H 1.079772 2.599900 4.319827 2.495493 0.000000 11 O 2.375282 3.836101 3.663783 2.024418 3.147146 12 S 3.043207 3.494394 2.508309 3.584972 3.995714 13 O 4.332881 4.662809 2.947776 4.563288 5.343301 14 C 3.655748 5.174183 4.657668 2.696770 4.352569 15 H 4.028594 5.824505 5.583951 2.508244 4.526583 16 H 4.558807 5.822235 4.980726 3.778589 5.302303 17 C 4.175083 4.357115 2.673594 4.676837 5.176142 18 H 4.872626 5.309194 3.754040 4.992493 5.819428 19 H 4.823347 4.538836 2.499086 5.605190 5.832692 11 12 13 14 15 11 O 0.000000 12 S 1.687372 0.000000 13 O 2.730573 1.453767 0.000000 14 C 3.318235 4.136258 4.397560 0.000000 15 H 3.612509 4.759171 5.107498 1.080970 0.000000 16 H 4.210770 4.760221 4.746981 1.082220 1.804435 17 C 4.085287 3.591048 3.406689 3.006990 4.086474 18 H 4.666737 4.409079 4.086949 2.787696 3.822280 19 H 4.783978 3.937511 3.590656 4.086109 5.164725 16 17 18 19 16 H 0.000000 17 C 2.797297 0.000000 18 H 2.204372 1.080977 0.000000 19 H 3.828997 1.080103 1.801881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3303017 1.1526281 0.9673996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268881653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000613 0.000051 0.000444 Rot= 1.000000 -0.000013 -0.000077 -0.000018 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) = -0.295284013073E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.76D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=4.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.90D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.88D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=8.62D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000716135 0.001511737 -0.000448465 2 6 0.001572479 0.000993394 -0.001521540 3 6 0.000824428 0.000799785 -0.001237498 4 6 0.000494088 0.000666005 -0.001045560 5 6 0.001353898 0.001080785 -0.001751426 6 6 -0.001160023 0.001816889 -0.000416189 7 1 -0.000287123 0.000225823 0.000014516 8 1 0.000070107 0.000114283 -0.000082309 9 1 0.000102586 0.000067636 -0.000123236 10 1 -0.000372611 0.000308441 0.000075143 11 8 0.001044757 0.000956979 -0.002331978 12 16 0.004601828 -0.003423014 0.007713821 13 8 -0.004559529 -0.002450470 -0.003213263 14 6 -0.001695062 -0.001210447 0.001197255 15 1 -0.000158705 -0.000147775 0.000143081 16 1 -0.000272124 -0.000211202 0.000196688 17 6 -0.000676330 -0.000827451 0.002187117 18 1 -0.000166659 -0.000152185 0.000468269 19 1 0.000000132 -0.000119214 0.000175575 ------------------------------------------------------------------- Cartesian Forces: Max 0.007713821 RMS 0.001746784 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 = 0.000000658 at pt 33 Maximum DWI gradient std dev = 0.009061484 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30487 NET REACTION COORDINATE UP TO THIS POINT = 3.97712 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164228 -1.283823 1.575576 2 6 0 0.415799 0.145911 1.243576 3 6 0 -0.804810 0.823958 0.673208 4 6 0 -1.455042 0.024187 -0.394034 5 6 0 -0.714354 -1.279728 -0.666565 6 6 0 -0.430329 -2.017878 0.621317 7 1 0 0.472057 -1.654449 2.546144 8 1 0 0.887060 0.719363 2.060817 9 1 0 -1.161746 -1.904537 -1.464505 10 1 0 -0.681182 -3.065716 0.691659 11 8 0 0.570237 -0.889682 -1.219880 12 16 0 1.560664 0.098266 -0.264753 13 8 0 1.743025 1.488185 -0.653904 14 6 0 -2.486472 0.421997 -1.140049 15 1 0 -2.902666 -0.165626 -1.946314 16 1 0 -2.989153 1.370540 -1.003585 17 6 0 -1.171376 2.061140 1.019496 18 1 0 -2.007074 2.581007 0.572698 19 1 0 -0.656432 2.651338 1.763260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489177 0.000000 3 C 2.489185 1.508294 0.000000 4 C 2.865709 2.489302 1.483725 0.000000 5 C 2.408137 2.637865 2.495730 1.524168 0.000000 6 C 1.342738 2.405228 2.866873 2.500201 1.511349 7 H 1.083570 2.222868 3.358687 3.895661 3.445212 8 H 2.184192 1.104000 2.190621 3.463380 3.741591 9 H 3.374253 3.745221 3.484523 2.225288 1.107814 10 H 2.161290 3.438390 3.891682 3.365278 2.244020 11 O 2.852151 2.676737 2.900189 2.370429 1.452057 12 S 2.692028 1.894213 2.646104 3.019385 2.689987 13 O 3.891942 2.676502 2.948540 3.526820 3.701381 14 C 4.160607 3.765775 2.505487 1.333656 2.502090 15 H 4.802074 4.613530 3.498882 2.131013 2.769059 16 H 4.862256 4.259477 2.807445 2.130192 3.508877 17 C 3.644426 2.497487 1.336004 2.495538 3.770023 18 H 4.545022 3.500012 2.131376 2.788662 4.255840 19 H 4.024202 2.774332 2.132967 3.491936 4.621763 6 7 8 9 10 6 C 0.000000 7 H 2.156697 0.000000 8 H 3.361571 2.458201 0.000000 9 H 2.213249 4.337875 4.848747 0.000000 10 H 1.079741 2.600144 4.319815 2.495661 0.000000 11 O 2.379909 3.844145 3.667748 2.022260 3.155180 12 S 3.037638 3.486864 2.499555 3.586383 3.993919 13 O 4.317655 4.661740 2.948470 4.539310 5.331542 14 C 3.644602 5.162609 4.659902 2.696837 4.333402 15 H 4.016966 5.812704 5.585904 2.507340 4.506042 16 H 4.546347 5.807849 4.983936 3.778623 5.280242 17 C 4.164863 4.340176 2.668684 4.679417 5.160661 18 H 4.861917 5.289581 3.749163 4.998487 5.801519 19 H 4.812145 4.519535 2.490669 5.606229 5.816671 11 12 13 14 15 11 O 0.000000 12 S 1.693888 0.000000 13 O 2.711091 1.454843 0.000000 14 C 3.327212 4.153343 4.388820 0.000000 15 H 3.621190 4.776882 5.097829 1.081009 0.000000 16 H 4.221924 4.781777 4.746538 1.082149 1.804446 17 C 4.093332 3.600863 3.409147 3.013287 4.092905 18 H 4.679909 4.426520 4.094150 2.797257 3.832949 19 H 4.789850 3.942909 3.599028 4.092458 5.171247 16 17 18 19 16 H 0.000000 17 C 2.806082 0.000000 18 H 2.216839 1.080870 0.000000 19 H 3.838941 1.080133 1.801838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3347896 1.1503619 0.9690127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9301843325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000662 0.000014 0.000489 Rot= 1.000000 -0.000066 -0.000070 -0.000043 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.303614291923E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.32D-05 Max=4.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.81D-06 Max=3.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.78D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.83D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=8.35D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.47D-09 Max=2.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000963066 0.001018033 -0.000172822 2 6 0.000667856 0.000682107 -0.000523996 3 6 0.000449801 0.000731234 -0.000716907 4 6 0.000424829 0.000766883 -0.000915486 5 6 0.001143326 0.001093688 -0.001355737 6 6 -0.000840002 0.001409807 -0.000568324 7 1 -0.000238669 0.000119438 0.000012018 8 1 0.000007831 0.000067281 -0.000016435 9 1 0.000108576 0.000090685 -0.000121324 10 1 -0.000225554 0.000204599 -0.000013770 11 8 0.001549802 0.000677237 -0.001141197 12 16 0.003969076 -0.002496536 0.004875901 13 8 -0.003274302 -0.002280008 -0.003173000 14 6 -0.001454053 -0.000963841 0.001182237 15 1 -0.000147718 -0.000122630 0.000148463 16 1 -0.000226690 -0.000180659 0.000184372 17 6 -0.000766960 -0.000616679 0.001810008 18 1 -0.000112915 -0.000086796 0.000305940 19 1 -0.000071170 -0.000113844 0.000200059 ------------------------------------------------------------------- Cartesian Forces: Max 0.004875901 RMS 0.001314855 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 = 0.000000290 at pt 26 Maximum DWI gradient std dev = 0.009278376 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30536 NET REACTION COORDINATE UP TO THIS POINT = 4.28249 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157745 -1.278525 1.574702 2 6 0 0.418513 0.149567 1.241484 3 6 0 -0.802472 0.827621 0.669777 4 6 0 -1.451814 0.028775 -0.398804 5 6 0 -0.707671 -1.272972 -0.674295 6 6 0 -0.434948 -2.010088 0.617516 7 1 0 0.455464 -1.648482 2.548562 8 1 0 0.886888 0.722955 2.060798 9 1 0 -1.153694 -1.897313 -1.473592 10 1 0 -0.695249 -3.055510 0.689205 11 8 0 0.578070 -0.887531 -1.223486 12 16 0 1.568975 0.092983 -0.255051 13 8 0 1.730398 1.479025 -0.668966 14 6 0 -2.495339 0.416745 -1.132994 15 1 0 -2.913392 -0.173923 -1.936099 16 1 0 -3.006382 1.359798 -0.990032 17 6 0 -1.176504 2.058301 1.030131 18 1 0 -2.016435 2.577546 0.590834 19 1 0 -0.663244 2.643988 1.778636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489457 0.000000 3 C 2.485308 1.509109 0.000000 4 C 2.862594 2.490635 1.483802 0.000000 5 C 2.409764 2.638583 2.495597 1.524529 0.000000 6 C 1.342637 2.404547 2.861887 2.494772 1.512116 7 H 1.083470 2.223240 3.353106 3.890741 3.446839 8 H 2.184917 1.104276 2.190852 3.464255 3.742604 9 H 3.375628 3.746090 3.484631 2.225726 1.107977 10 H 2.160875 3.437732 3.884660 3.356928 2.244266 11 O 2.856467 2.679013 2.903806 2.374900 1.450278 12 S 2.687117 1.888486 2.649294 3.024889 2.687883 13 O 3.887334 2.671763 2.938025 3.507519 3.676642 14 C 4.152639 3.768297 2.506910 1.333603 2.502260 15 H 4.793512 4.615547 3.499952 2.130862 2.768621 16 H 4.852866 4.263124 2.809875 2.130224 3.509307 17 C 3.634720 2.496401 1.335788 2.497325 3.771240 18 H 4.534792 3.499629 2.131238 2.791848 4.259096 19 H 4.012696 2.771438 2.132638 3.493198 4.621842 6 7 8 9 10 6 C 0.000000 7 H 2.156972 0.000000 8 H 3.361524 2.459218 0.000000 9 H 2.214057 4.339243 4.849917 0.000000 10 H 1.079723 2.600207 4.319864 2.495853 0.000000 11 O 2.382358 3.849990 3.670907 2.020203 3.159092 12 S 3.033149 3.483224 2.495048 3.585951 3.991408 13 O 4.303216 4.664680 2.955463 4.512766 5.318872 14 C 3.633045 5.150364 4.661923 2.696458 4.314775 15 H 4.004390 5.799629 5.587639 2.506097 4.485078 16 H 4.533499 5.792734 4.987052 3.778234 5.258908 17 C 4.155954 4.325413 2.665147 4.681456 5.147708 18 H 4.852649 5.272788 3.745609 5.003053 5.786754 19 H 4.802161 4.502177 2.484531 5.607223 5.802772 11 12 13 14 15 11 O 0.000000 12 S 1.697400 0.000000 13 O 2.689970 1.455505 0.000000 14 C 3.339936 4.170642 4.381850 0.000000 15 H 3.634194 4.794661 5.089465 1.081035 0.000000 16 H 4.237132 4.804051 4.749145 1.082105 1.804436 17 C 4.103078 3.612730 3.416514 3.018798 4.098552 18 H 4.693610 4.443393 4.102755 2.805350 3.841940 19 H 4.798461 3.953013 3.616272 4.098142 5.177166 16 17 18 19 16 H 0.000000 17 C 2.813791 0.000000 18 H 2.227564 1.080778 0.000000 19 H 3.847722 1.080151 1.801781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3389085 1.1472020 0.9700939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9931146691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000714 -0.000013 0.000502 Rot= 1.000000 -0.000109 -0.000059 -0.000060 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) = -0.310072505983E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.30D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.71D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.80D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.03D-08 Max=8.18D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001008171 0.000663373 -0.000107210 2 6 0.000261177 0.000453820 -0.000172163 3 6 0.000227410 0.000643216 -0.000355548 4 6 0.000348000 0.000743201 -0.000726592 5 6 0.000939547 0.000968572 -0.001059107 6 6 -0.000632812 0.001009438 -0.000606821 7 1 -0.000210159 0.000070386 0.000002830 8 1 -0.000009342 0.000033023 0.000007011 9 1 0.000095042 0.000096235 -0.000108459 10 1 -0.000144147 0.000130792 -0.000053097 11 8 0.001657896 0.000242500 -0.000427471 12 16 0.002985844 -0.001511201 0.003223509 13 8 -0.002102465 -0.001958305 -0.002909824 14 6 -0.001136734 -0.000729995 0.001144330 15 1 -0.000116524 -0.000089794 0.000135167 16 1 -0.000178320 -0.000159867 0.000175809 17 6 -0.000780057 -0.000454351 0.001457539 18 1 -0.000091220 -0.000052563 0.000200089 19 1 -0.000104963 -0.000098478 0.000180010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223509 RMS 0.000991412 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 = 0.000000183 at pt 17 Maximum DWI gradient std dev = 0.011003745 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 = 0.30581 NET REACTION COORDINATE UP TO THIS POINT = 4.58830 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149745 -1.274026 1.573698 2 6 0 0.419723 0.152787 1.240546 3 6 0 -0.800874 0.831593 0.667600 4 6 0 -1.448127 0.033979 -0.403311 5 6 0 -0.700800 -1.265740 -0.682102 6 6 0 -0.439696 -2.003113 0.612680 7 1 0 0.437186 -1.644000 2.550546 8 1 0 0.885807 0.725062 2.062092 9 1 0 -1.145271 -1.888393 -1.483777 10 1 0 -0.707346 -3.046685 0.683907 11 8 0 0.587981 -0.887185 -1.224842 12 16 0 1.576771 0.088934 -0.246579 13 8 0 1.720547 1.469408 -0.686177 14 6 0 -2.504279 0.411790 -1.124562 15 1 0 -2.924221 -0.181484 -1.924777 16 1 0 -3.024258 1.348689 -0.973753 17 6 0 -1.183025 2.055704 1.041059 18 1 0 -2.025882 2.574414 0.606881 19 1 0 -0.673576 2.636640 1.795829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489857 0.000000 3 C 2.481597 1.509604 0.000000 4 C 2.858783 2.491034 1.483905 0.000000 5 C 2.410836 2.639010 2.496101 1.524957 0.000000 6 C 1.342595 2.404313 2.858150 2.489762 1.512731 7 H 1.083390 2.223701 3.347662 3.885266 3.447913 8 H 2.185559 1.104387 2.191085 3.464543 3.743157 9 H 3.376783 3.746673 3.485019 2.225903 1.108121 10 H 2.160706 3.437551 3.879440 3.349820 2.244502 11 O 2.858937 2.681043 2.909373 2.381007 1.448732 12 S 2.684673 1.885306 2.653387 3.029454 2.685544 13 O 3.885985 2.671684 2.932079 3.490124 3.652940 14 C 4.143239 3.769696 2.507920 1.333567 2.502482 15 H 4.783539 4.616598 3.500763 2.130759 2.768295 16 H 4.841739 4.265479 2.811559 2.130271 3.509810 17 C 3.625891 2.495935 1.335649 2.498771 3.772773 18 H 4.525327 3.499542 2.131139 2.794297 4.261937 19 H 4.002563 2.770048 2.132440 3.494280 4.622712 6 7 8 9 10 6 C 0.000000 7 H 2.157129 0.000000 8 H 3.361650 2.460143 0.000000 9 H 2.214978 4.340467 4.850630 0.000000 10 H 1.079700 2.600350 4.320140 2.496451 0.000000 11 O 2.382835 3.853448 3.673143 2.018322 3.159846 12 S 3.030036 3.482186 2.492399 3.584688 3.989373 13 O 4.290930 4.670835 2.967124 4.485967 5.307248 14 C 3.621087 5.136624 4.663217 2.695697 4.296578 15 H 3.991227 5.785026 5.588673 2.504533 4.464207 16 H 4.520101 5.775679 4.989377 3.777489 5.237866 17 C 4.148498 4.311779 2.663304 4.683174 5.136945 18 H 4.844561 5.257333 3.743752 5.006293 5.774186 19 H 4.793939 4.486342 2.481271 5.608408 5.791174 11 12 13 14 15 11 O 0.000000 12 S 1.699268 0.000000 13 O 2.669531 1.455894 0.000000 14 C 3.355512 4.186891 4.377201 0.000000 15 H 3.650135 4.811278 5.082661 1.081050 0.000000 16 H 4.255638 4.825477 4.755045 1.082082 1.804407 17 C 4.114774 3.625282 3.428968 3.022925 4.102798 18 H 4.708519 4.459273 4.114458 2.811352 3.848542 19 H 4.809712 3.965640 3.640688 4.102452 5.181712 16 17 18 19 16 H 0.000000 17 C 2.819481 0.000000 18 H 2.235522 1.080730 0.000000 19 H 3.854233 1.080141 1.801722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3427358 1.1435466 0.9705791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0214712892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000762 -0.000030 0.000508 Rot= 1.000000 -0.000140 -0.000052 -0.000070 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) = -0.315071336699E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.26D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.67D-05 Max=4.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=2.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.66D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.71D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.90D-09 Max=7.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000894555 0.000434113 -0.000128164 2 6 0.000081171 0.000312002 -0.000064320 3 6 0.000096240 0.000536495 -0.000151205 4 6 0.000256952 0.000627087 -0.000549053 5 6 0.000724336 0.000761726 -0.000815363 6 6 -0.000516889 0.000696258 -0.000548843 7 1 -0.000173174 0.000046682 -0.000010212 8 1 -0.000013128 0.000013432 0.000013123 9 1 0.000076183 0.000086994 -0.000089531 10 1 -0.000101005 0.000086619 -0.000058747 11 8 0.001490371 -0.000094459 -0.000042649 12 16 0.002101741 -0.000727458 0.002166656 13 8 -0.001190390 -0.001574969 -0.002450354 14 6 -0.000816521 -0.000526675 0.001038908 15 1 -0.000086217 -0.000059351 0.000113388 16 1 -0.000124609 -0.000139676 0.000158563 17 6 -0.000723727 -0.000356789 0.001138462 18 1 -0.000077877 -0.000039552 0.000138446 19 1 -0.000108902 -0.000082478 0.000140895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002450354 RMS 0.000737309 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 = 0.000000132 at pt 25 Maximum DWI gradient std dev = 0.014253357 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 = 0.30609 NET REACTION COORDINATE UP TO THIS POINT = 4.89439 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140940 -1.270039 1.572149 2 6 0 0.420077 0.155827 1.239938 3 6 0 -0.799882 0.835680 0.666283 4 6 0 -1.444182 0.039344 -0.407508 5 6 0 -0.694052 -1.258537 -0.689943 6 6 0 -0.444986 -1.996838 0.607272 7 1 0 0.418288 -1.640273 2.551735 8 1 0 0.884243 0.726145 2.063981 9 1 0 -1.136930 -1.878588 -1.494670 10 1 0 -0.719054 -3.038781 0.677320 11 8 0 0.599150 -0.888716 -1.224403 12 16 0 1.583940 0.086212 -0.239014 13 8 0 1.713754 1.459729 -0.704702 14 6 0 -2.512995 0.407217 -1.115039 15 1 0 -2.934968 -0.187962 -1.912773 16 1 0 -3.041910 1.337582 -0.955165 17 6 0 -1.190850 2.053016 1.052253 18 1 0 -2.036296 2.570842 0.622119 19 1 0 -0.686389 2.629289 1.813871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490427 0.000000 3 C 2.477861 1.509828 0.000000 4 C 2.854144 2.490604 1.484015 0.000000 5 C 2.411308 2.639347 2.497258 1.525438 0.000000 6 C 1.342585 2.404697 2.855275 2.484795 1.513237 7 H 1.083321 2.224138 3.342037 3.879050 3.448405 8 H 2.186126 1.104427 2.191309 3.464321 3.743538 9 H 3.377671 3.747158 3.485766 2.225935 1.108236 10 H 2.160731 3.437976 3.875320 3.343279 2.244838 11 O 2.859382 2.682558 2.916423 2.388267 1.447337 12 S 2.683650 1.883275 2.657795 3.033168 2.683456 13 O 3.887084 2.674955 2.930426 3.475396 3.631352 14 C 4.132498 3.769884 2.508276 1.333526 2.502798 15 H 4.772503 4.616720 3.501137 2.130712 2.768239 16 H 4.828823 4.266189 2.812061 2.130278 3.510358 17 C 3.617548 2.495924 1.335566 2.499991 3.774711 18 H 4.516113 3.499680 2.131069 2.796285 4.264654 19 H 3.993452 2.769780 2.132339 3.495224 4.624320 6 7 8 9 10 6 C 0.000000 7 H 2.157155 0.000000 8 H 3.362066 2.460681 0.000000 9 H 2.216061 4.341530 4.851161 0.000000 10 H 1.079660 2.600539 4.320655 2.497640 0.000000 11 O 2.381845 3.854447 3.674578 2.016646 3.158637 12 S 3.028504 3.482496 2.490558 3.583328 3.988613 13 O 4.281271 4.678956 2.981919 4.460359 5.297653 14 C 3.608670 5.121511 4.663595 2.694917 4.278513 15 H 3.977771 5.769347 5.588966 2.503191 4.443649 16 H 4.505949 5.756643 4.990368 3.776739 5.216628 17 C 4.141937 4.298623 2.662742 4.684787 5.127335 18 H 4.836960 5.242317 3.743183 5.008700 5.762468 19 H 4.786983 4.471456 2.480201 5.609846 5.780989 11 12 13 14 15 11 O 0.000000 12 S 1.700378 0.000000 13 O 2.650967 1.456113 0.000000 14 C 3.372958 4.201826 4.375107 0.000000 15 H 3.668092 4.826714 5.077887 1.081054 0.000000 16 H 4.276237 4.845336 4.763820 1.082076 1.804365 17 C 4.128081 3.638015 3.446099 3.025538 4.105522 18 H 4.724802 4.474488 4.130120 2.815357 3.852828 19 H 4.822870 3.979444 3.670390 4.105193 5.184678 16 17 18 19 16 H 0.000000 17 C 2.822764 0.000000 18 H 2.240538 1.080711 0.000000 19 H 3.858049 1.080108 1.801649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3464332 1.1395400 0.9704712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0212065667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000804 -0.000040 0.000517 Rot= 1.000000 -0.000161 -0.000050 -0.000074 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318821143427E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.23D-03 Max=6.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=4.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=2.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.64D-07 Max=1.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.62D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.72D-09 Max=7.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000687293 0.000288683 -0.000141021 2 6 0.000012501 0.000218465 -0.000045239 3 6 0.000015882 0.000421583 -0.000050790 4 6 0.000147390 0.000480032 -0.000406914 5 6 0.000512309 0.000543000 -0.000587413 6 6 -0.000426704 0.000470910 -0.000427242 7 1 -0.000127971 0.000033673 -0.000018931 8 1 -0.000011907 0.000004621 0.000010236 9 1 0.000057871 0.000069665 -0.000066087 10 1 -0.000074631 0.000060394 -0.000047664 11 8 0.001162688 -0.000250822 0.000137653 12 16 0.001416765 -0.000224783 0.001384202 13 8 -0.000555352 -0.001189597 -0.001852091 14 6 -0.000534243 -0.000359242 0.000850815 15 1 -0.000060407 -0.000035788 0.000087875 16 1 -0.000073262 -0.000117131 0.000128206 17 6 -0.000613822 -0.000309134 0.000846328 18 1 -0.000064181 -0.000035415 0.000098610 19 1 -0.000095633 -0.000069114 0.000099466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852091 RMS 0.000525325 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 = 0.000000096 at pt 24 Maximum DWI gradient std dev = 0.019265072 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 = 0.30629 NET REACTION COORDINATE UP TO THIS POINT = 5.20068 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131933 -1.266185 1.570032 2 6 0 0.420059 0.158934 1.239123 3 6 0 -0.799425 0.839713 0.665427 4 6 0 -1.440258 0.044672 -0.411546 5 6 0 -0.687668 -1.251552 -0.697653 6 6 0 -0.451042 -1.990904 0.601793 7 1 0 0.399752 -1.636675 2.552099 8 1 0 0.882530 0.726862 2.065785 9 1 0 -1.128818 -1.868505 -1.505816 10 1 0 -0.731412 -3.031185 0.670671 11 8 0 0.610861 -0.891732 -1.222569 12 16 0 1.590695 0.084554 -0.232314 13 8 0 1.710066 1.450152 -0.723723 14 6 0 -2.521461 0.402998 -1.104933 15 1 0 -2.945709 -0.193491 -1.900467 16 1 0 -3.058902 1.326716 -0.935214 17 6 0 -1.200103 2.049778 1.063937 18 1 0 -2.048407 2.566140 0.637696 19 1 0 -0.701313 2.621472 1.832645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491134 0.000000 3 C 2.473973 1.509876 0.000000 4 C 2.848997 2.489688 1.484126 0.000000 5 C 2.411298 2.639628 2.498773 1.525925 0.000000 6 C 1.342596 2.405579 2.852685 2.479712 1.513669 7 H 1.083257 2.224529 3.336173 3.872435 3.448433 8 H 2.186641 1.104441 2.191508 3.463798 3.743826 9 H 3.378332 3.747562 3.486724 2.225908 1.108319 10 H 2.160890 3.438879 3.871499 3.336848 2.245288 11 O 2.858007 2.683325 2.924267 2.396184 1.446093 12 S 2.683456 1.881768 2.662495 3.036510 2.681913 13 O 3.889769 2.680323 2.932562 3.463723 3.612342 14 C 4.120936 3.769179 2.508048 1.333485 2.503240 15 H 4.760979 4.616235 3.501123 2.130726 2.768575 16 H 4.814647 4.265516 2.811488 2.130229 3.510934 17 C 3.609163 2.496178 1.335519 2.501035 3.776847 18 H 4.506645 3.499954 2.131027 2.797956 4.267264 19 H 3.984613 2.770169 2.132297 3.496046 4.626329 6 7 8 9 10 6 C 0.000000 7 H 2.157087 0.000000 8 H 3.362727 2.460870 0.000000 9 H 2.217291 4.342459 4.851575 0.000000 10 H 1.079601 2.600762 4.321350 2.499371 0.000000 11 O 2.379939 3.853261 3.675176 2.015142 3.156471 12 S 3.028523 3.483380 2.489039 3.582178 3.989410 13 O 4.274137 4.687903 2.998220 4.436713 5.290325 14 C 3.595875 5.105648 4.663207 2.694418 4.260359 15 H 3.964261 5.753281 5.588705 2.502502 4.423390 16 H 4.491094 5.736317 4.990060 3.776275 5.194938 17 C 4.135430 4.285335 2.662924 4.686326 5.117667 18 H 4.829028 5.227052 3.743364 5.010625 5.750271 19 H 4.780339 4.456655 2.480415 5.611415 5.770930 11 12 13 14 15 11 O 0.000000 12 S 1.701121 0.000000 13 O 2.634676 1.456225 0.000000 14 C 3.391402 4.215769 4.375806 0.000000 15 H 3.687314 4.841385 5.075681 1.081046 0.000000 16 H 4.297819 4.863722 4.775251 1.082082 1.804316 17 C 4.142484 3.651155 3.467617 3.026858 4.106956 18 H 4.742275 4.489795 4.150303 2.817751 3.855255 19 H 4.837224 3.994160 3.704289 4.106572 5.186277 16 17 18 19 16 H 0.000000 17 C 2.823925 0.000000 18 H 2.243060 1.080708 0.000000 19 H 3.859490 1.080065 1.801563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3502121 1.1351101 0.9698045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9969229289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000845 -0.000047 0.000532 Rot= 1.000000 -0.000175 -0.000051 -0.000079 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) = -0.321427455679E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=6.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=4.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.53D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.57D-09 Max=7.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000442167 0.000193820 -0.000115742 2 6 -0.000001353 0.000149488 -0.000051805 3 6 -0.000035083 0.000317112 -0.000003127 4 6 0.000031002 0.000334607 -0.000290505 5 6 0.000316170 0.000341032 -0.000365550 6 6 -0.000315734 0.000304974 -0.000275704 7 1 -0.000081224 0.000025937 -0.000021039 8 1 -0.000007771 0.000002644 0.000003361 9 1 0.000040300 0.000048563 -0.000039873 10 1 -0.000051656 0.000043235 -0.000030629 11 8 0.000752382 -0.000249836 0.000176531 12 16 0.000882825 0.000026762 0.000751920 13 8 -0.000151824 -0.000824281 -0.001183824 14 6 -0.000287874 -0.000225107 0.000598134 15 1 -0.000036353 -0.000019343 0.000060328 16 1 -0.000028410 -0.000092782 0.000086996 17 6 -0.000462224 -0.000284590 0.000572761 18 1 -0.000047258 -0.000033966 0.000068108 19 1 -0.000073749 -0.000058271 0.000059658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183824 RMS 0.000337012 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 = 0.000000071 at pt 31 Maximum DWI gradient std dev = 0.028239147 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 = 0.30637 NET REACTION COORDINATE UP TO THIS POINT = 5.50705 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123301 -1.261832 1.567602 2 6 0 0.420094 0.162544 1.237597 3 6 0 -0.799615 0.843602 0.664778 4 6 0 -1.436677 0.049931 -0.415589 5 6 0 -0.681909 -1.244843 -0.704897 6 6 0 -0.457760 -1.984799 0.596869 7 1 0 0.382443 -1.632242 2.551953 8 1 0 0.881157 0.728230 2.066592 9 1 0 -1.121207 -1.858755 -1.516452 10 1 0 -0.744710 -3.023249 0.665141 11 8 0 0.622264 -0.895634 -1.219892 12 16 0 1.597291 0.083425 -0.226727 13 8 0 1.710066 1.440630 -0.742419 14 6 0 -2.529587 0.399107 -1.095082 15 1 0 -2.956183 -0.198408 -1.888568 16 1 0 -3.074913 1.316328 -0.915512 17 6 0 -1.211549 2.045300 1.076842 18 1 0 -2.063637 2.559242 0.655233 19 1 0 -0.718995 2.612375 1.852896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491925 0.000000 3 C 2.469761 1.509851 0.000000 4 C 2.843819 2.488635 1.484236 0.000000 5 C 2.410997 2.639779 2.500293 1.526373 0.000000 6 C 1.342623 2.406708 2.849795 2.474566 1.514058 7 H 1.083192 2.224907 3.329940 3.865904 3.448188 8 H 2.187164 1.104451 2.191663 3.463188 3.743974 9 H 3.378833 3.747806 3.487681 2.225872 1.108374 10 H 2.161127 3.440023 3.867241 3.330351 2.245813 11 O 2.855379 2.683256 2.932347 2.404212 1.445003 12 S 2.683651 1.880504 2.667922 3.040025 2.680988 13 O 3.893241 2.686632 2.938561 3.455844 3.596487 14 C 4.109309 3.768019 2.507486 1.333449 2.503743 15 H 4.749653 4.615456 3.500878 2.130783 2.769192 16 H 4.800140 4.264056 2.810297 2.130141 3.511471 17 C 3.599971 2.496571 1.335502 2.501906 3.778909 18 H 4.496190 3.500318 2.131024 2.799353 4.269682 19 H 3.974964 2.770882 2.132295 3.496743 4.628371 6 7 8 9 10 6 C 0.000000 7 H 2.156987 0.000000 8 H 3.363526 2.460919 0.000000 9 H 2.218597 4.343293 4.851820 0.000000 10 H 1.079528 2.601046 4.322165 2.501428 0.000000 11 O 2.377677 3.850574 3.674906 2.013764 3.154158 12 S 3.029702 3.484312 2.487555 3.581297 3.991469 13 O 4.269276 4.696596 3.014157 4.416014 5.285203 14 C 3.583039 5.089908 4.662369 2.694258 4.242251 15 H 3.951038 5.737642 5.588124 2.502470 4.403608 16 H 4.475961 5.715829 4.988917 3.776142 5.173030 17 C 4.127986 4.270958 2.663399 4.687749 5.106626 18 H 4.819808 5.210508 3.743842 5.012294 5.736190 19 H 4.772825 4.440565 2.481160 5.612958 5.759487 11 12 13 14 15 11 O 0.000000 12 S 1.701649 0.000000 13 O 2.620958 1.456249 0.000000 14 C 3.409706 4.229045 4.379932 0.000000 15 H 3.706553 4.855437 5.076809 1.081031 0.000000 16 H 4.319090 4.880980 4.789723 1.082091 1.804262 17 C 4.157758 3.665764 3.494449 3.027282 4.107510 18 H 4.760916 4.506653 4.176789 2.819024 3.856448 19 H 4.852538 4.010686 3.742858 4.106992 5.186913 16 17 18 19 16 H 0.000000 17 C 2.823651 0.000000 18 H 2.243826 1.080715 0.000000 19 H 3.859298 1.080020 1.801467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3542898 1.1299466 0.9686095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9481502245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000893 -0.000053 0.000563 Rot= 1.000000 -0.000182 -0.000052 -0.000092 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) = -0.322953604487E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.05D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=4.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=3.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.45D-08 Max=5.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=7.03D-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 6 -0.000195378 0.000121768 -0.000057950 2 6 0.000002504 0.000093809 -0.000050857 3 6 -0.000074006 0.000244434 0.000032662 4 6 -0.000069610 0.000198149 -0.000179084 5 6 0.000143363 0.000159092 -0.000155442 6 6 -0.000164520 0.000166477 -0.000122176 7 1 -0.000037504 0.000020184 -0.000017888 8 1 -0.000002457 0.000004143 -0.000003064 9 1 0.000022253 0.000025707 -0.000013784 10 1 -0.000025376 0.000029364 -0.000013686 11 8 0.000318725 -0.000146182 0.000112633 12 16 0.000426027 0.000097096 0.000245763 13 8 0.000069284 -0.000482092 -0.000522795 14 6 -0.000066768 -0.000111203 0.000310189 15 1 -0.000012382 -0.000007539 0.000031359 16 1 0.000008424 -0.000065599 0.000040267 17 6 -0.000271430 -0.000265014 0.000302865 18 1 -0.000024066 -0.000033605 0.000040778 19 1 -0.000047084 -0.000048990 0.000020209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522795 RMS 0.000168425 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 = 0.000000064 at pt 17 Maximum DWI gradient std dev = 0.051090202 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30594 NET REACTION COORDINATE UP TO THIS POINT = 5.81299 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117457 -1.255412 1.565962 2 6 0 0.420750 0.168043 1.234510 3 6 0 -0.801628 0.846930 0.664831 4 6 0 -1.434329 0.054801 -0.419353 5 6 0 -0.678070 -1.239225 -0.709761 6 6 0 -0.463235 -1.977970 0.594667 7 1 0 0.370524 -1.624435 2.552321 8 1 0 0.881461 0.733289 2.064037 9 1 0 -1.116279 -1.851806 -1.522958 10 1 0 -0.755885 -3.014689 0.664016 11 8 0 0.630105 -0.899004 -1.218078 12 16 0 1.603221 0.081566 -0.223783 13 8 0 1.717367 1.431007 -0.758759 14 6 0 -2.535118 0.397011 -1.089456 15 1 0 -2.962753 -0.201355 -1.881730 16 1 0 -3.086203 1.309408 -0.903192 17 6 0 -1.228526 2.037630 1.093424 18 1 0 -2.087090 2.546674 0.678990 19 1 0 -0.743028 2.600172 1.877131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492672 0.000000 3 C 2.465074 1.509844 0.000000 4 C 2.840100 2.487851 1.484329 0.000000 5 C 2.410817 2.639697 2.501362 1.526685 0.000000 6 C 1.342649 2.407530 2.845960 2.470510 1.514408 7 H 1.083109 2.225337 3.323281 3.861110 3.448060 8 H 2.187855 1.104479 2.191685 3.462724 3.743916 9 H 3.379233 3.747783 3.488352 2.225815 1.108410 10 H 2.161317 3.440889 3.861890 3.325018 2.246240 11 O 2.853194 2.682836 2.939982 2.410310 1.444112 12 S 2.682944 1.879450 2.675578 3.043957 2.680476 13 O 3.896266 2.692474 2.951795 3.455767 3.587570 14 C 4.100963 3.767015 2.506978 1.333373 2.504009 15 H 4.741867 4.614704 3.500619 2.130784 2.769560 16 H 4.789411 4.262769 2.809247 2.129983 3.511702 17 C 3.588744 2.497072 1.335553 2.502491 3.780510 18 H 4.483592 3.500821 2.131137 2.800337 4.271651 19 H 3.962674 2.771749 2.132361 3.497234 4.630032 6 7 8 9 10 6 C 0.000000 7 H 2.156976 0.000000 8 H 3.364250 2.461369 0.000000 9 H 2.219622 4.343982 4.851826 0.000000 10 H 1.079463 2.601403 4.322997 2.503006 0.000000 11 O 2.376049 3.848317 3.674213 2.012620 3.152678 12 S 3.030147 3.483781 2.485920 3.580707 3.992539 13 O 4.267073 4.702442 3.025513 4.403455 5.282564 14 C 3.573445 5.078537 4.661611 2.694106 4.228479 15 H 3.941636 5.726840 5.587542 2.502434 4.389299 16 H 4.464348 5.700611 4.987858 3.775975 5.156001 17 C 4.118188 4.253946 2.663727 4.688898 5.092515 18 H 4.807954 5.191087 3.744199 5.013749 5.718487 19 H 4.762602 4.420767 2.481764 5.614270 5.744430 11 12 13 14 15 11 O 0.000000 12 S 1.702086 0.000000 13 O 2.611908 1.456098 0.000000 14 C 3.422694 4.239664 4.388865 0.000000 15 H 3.719648 4.865897 5.082243 1.081023 0.000000 16 H 4.334418 4.894885 4.807279 1.082062 1.804211 17 C 4.173892 3.685107 3.532260 3.027174 4.107571 18 H 4.780661 4.528814 4.217313 2.819429 3.856907 19 H 4.869296 4.032630 3.790568 4.106841 5.186980 16 17 18 19 16 H 0.000000 17 C 2.822720 0.000000 18 H 2.243291 1.080747 0.000000 19 H 3.858334 1.079981 1.801363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3584872 1.1231895 0.9670732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8562573964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815innerC=C-C=CendoIRCPM6.chk" B after Tr= -0.000885 -0.000030 0.000602 Rot= 1.000000 -0.000170 -0.000035 -0.000130 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) = -0.323516401745E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=3.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.96D-07 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.50D-08 Max=5.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.32D-09 Max=6.93D-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 6 -0.000002864 0.000039768 0.000001834 2 6 -0.000005349 0.000044320 -0.000020702 3 6 -0.000113554 0.000259062 0.000093021 4 6 -0.000065027 0.000070131 -0.000038516 5 6 0.000015347 0.000015409 0.000003602 6 6 -0.000010627 0.000035288 -0.000005074 7 1 -0.000003159 0.000009738 -0.000008444 8 1 0.000000743 0.000004328 -0.000003852 9 1 0.000003416 0.000003651 0.000002269 10 1 -0.000000192 0.000012475 -0.000001546 11 8 -0.000005178 -0.000020752 0.000013845 12 16 0.000051240 0.000073532 -0.000045458 13 8 0.000075214 -0.000167116 -0.000036732 14 6 0.000059570 -0.000001479 0.000030297 15 1 0.000004014 0.000001764 0.000002588 16 1 0.000019405 -0.000022760 0.000000501 17 6 -0.000024357 -0.000271972 0.000016527 18 1 0.000018243 -0.000041827 0.000015080 19 1 -0.000016885 -0.000043558 -0.000019242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271972 RMS 0.000064392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 23 Maximum DWI gradient std dev = 0.175859193 at pt 201 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 = 0.29380 NET REACTION COORDINATE UP TO THIS POINT = 6.10679 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000688 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009544 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04190 -6.10679 2 -0.04184 -5.81299 3 -0.04169 -5.50705 4 -0.04143 -5.20068 5 -0.04105 -4.89439 6 -0.04055 -4.58830 7 -0.03990 -4.28249 8 -0.03907 -3.97712 9 -0.03797 -3.67226 10 -0.03646 -3.36717 11 -0.03443 -3.06157 12 -0.03177 -2.75593 13 -0.02842 -2.45022 14 -0.02435 -2.14411 15 -0.01971 -1.83769 16 -0.01480 -1.53113 17 -0.01007 -1.22450 18 -0.00596 -0.91786 19 -0.00282 -0.61122 20 -0.00085 -0.30477 21 0.00000 0.00000 22 -0.00008 0.27298 23 -0.00073 0.57913 24 -0.00180 0.88568 25 -0.00309 1.19227 26 -0.00447 1.49888 27 -0.00585 1.80551 28 -0.00719 2.11215 29 -0.00846 2.41881 30 -0.00965 2.72547 31 -0.01076 3.03214 32 -0.01178 3.33881 33 -0.01272 3.64549 34 -0.01358 3.95216 35 -0.01437 4.25883 36 -0.01508 4.56549 37 -0.01574 4.87214 38 -0.01634 5.17879 39 -0.01688 5.48543 40 -0.01738 5.79207 41 -0.01784 6.09871 42 -0.01826 6.40535 43 -0.01864 6.71200 44 -0.01899 7.01865 45 -0.01931 7.32531 46 -0.01961 7.63197 47 -0.01988 7.93864 48 -0.02013 8.24531 49 -0.02036 8.55198 50 -0.02057 8.85865 51 -0.02076 9.16532 52 -0.02094 9.47198 53 -0.02110 9.77864 54 -0.02126 10.08530 55 -0.02140 10.39196 56 -0.02153 10.69862 57 -0.02165 11.00528 58 -0.02177 11.31194 59 -0.02187 11.61860 60 -0.02197 11.92526 61 -0.02207 12.23192 62 -0.02216 12.53858 63 -0.02224 12.84525 64 -0.02231 13.15191 65 -0.02238 13.45856 66 -0.02245 13.76522 67 -0.02251 14.07188 68 -0.02257 14.37854 69 -0.02262 14.68520 70 -0.02267 14.99186 71 -0.02271 15.29852 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 74 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117457 -1.255412 1.565962 2 6 0 0.420750 0.168043 1.234510 3 6 0 -0.801628 0.846930 0.664831 4 6 0 -1.434329 0.054801 -0.419353 5 6 0 -0.678070 -1.239225 -0.709761 6 6 0 -0.463235 -1.977970 0.594667 7 1 0 0.370524 -1.624435 2.552321 8 1 0 0.881461 0.733289 2.064037 9 1 0 -1.116279 -1.851806 -1.522958 10 1 0 -0.755885 -3.014689 0.664016 11 8 0 0.630105 -0.899004 -1.218078 12 16 0 1.603221 0.081566 -0.223783 13 8 0 1.717367 1.431007 -0.758759 14 6 0 -2.535118 0.397011 -1.089456 15 1 0 -2.962753 -0.201355 -1.881730 16 1 0 -3.086203 1.309408 -0.903192 17 6 0 -1.228526 2.037630 1.093424 18 1 0 -2.087090 2.546674 0.678990 19 1 0 -0.743028 2.600172 1.877131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492672 0.000000 3 C 2.465074 1.509844 0.000000 4 C 2.840100 2.487851 1.484329 0.000000 5 C 2.410817 2.639697 2.501362 1.526685 0.000000 6 C 1.342649 2.407530 2.845960 2.470510 1.514408 7 H 1.083109 2.225337 3.323281 3.861110 3.448060 8 H 2.187855 1.104479 2.191685 3.462724 3.743916 9 H 3.379233 3.747783 3.488352 2.225815 1.108410 10 H 2.161317 3.440889 3.861890 3.325018 2.246240 11 O 2.853194 2.682836 2.939982 2.410310 1.444112 12 S 2.682944 1.879450 2.675578 3.043957 2.680476 13 O 3.896266 2.692474 2.951795 3.455767 3.587570 14 C 4.100963 3.767015 2.506978 1.333373 2.504009 15 H 4.741867 4.614704 3.500619 2.130784 2.769560 16 H 4.789411 4.262769 2.809247 2.129983 3.511702 17 C 3.588744 2.497072 1.335553 2.502491 3.780510 18 H 4.483592 3.500821 2.131137 2.800337 4.271651 19 H 3.962674 2.771749 2.132361 3.497234 4.630032 6 7 8 9 10 6 C 0.000000 7 H 2.156976 0.000000 8 H 3.364250 2.461369 0.000000 9 H 2.219622 4.343982 4.851826 0.000000 10 H 1.079463 2.601403 4.322997 2.503006 0.000000 11 O 2.376049 3.848317 3.674213 2.012620 3.152678 12 S 3.030147 3.483781 2.485920 3.580707 3.992539 13 O 4.267073 4.702442 3.025513 4.403455 5.282564 14 C 3.573445 5.078537 4.661611 2.694106 4.228479 15 H 3.941636 5.726840 5.587542 2.502434 4.389299 16 H 4.464348 5.700611 4.987858 3.775975 5.156001 17 C 4.118188 4.253946 2.663727 4.688898 5.092515 18 H 4.807954 5.191087 3.744199 5.013749 5.718487 19 H 4.762602 4.420767 2.481764 5.614270 5.744430 11 12 13 14 15 11 O 0.000000 12 S 1.702086 0.000000 13 O 2.611908 1.456098 0.000000 14 C 3.422694 4.239664 4.388865 0.000000 15 H 3.719648 4.865897 5.082243 1.081023 0.000000 16 H 4.334418 4.894885 4.807279 1.082062 1.804211 17 C 4.173892 3.685107 3.532260 3.027174 4.107571 18 H 4.780661 4.528814 4.217313 2.819429 3.856907 19 H 4.869296 4.032630 3.790568 4.106841 5.186980 16 17 18 19 16 H 0.000000 17 C 2.822720 0.000000 18 H 2.243291 1.080747 0.000000 19 H 3.858334 1.079981 1.801363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3584872 1.1231895 0.9670732 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17311 -1.11256 -1.03877 -1.01188 -0.98364 Alpha occ. eigenvalues -- -0.90297 -0.86566 -0.79887 -0.78181 -0.71125 Alpha occ. eigenvalues -- -0.64585 -0.63749 -0.61291 -0.59753 -0.55688 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51901 -0.50478 -0.49412 Alpha occ. eigenvalues -- -0.47269 -0.46700 -0.45287 -0.43323 -0.40930 Alpha occ. eigenvalues -- -0.39730 -0.38786 -0.35997 -0.32185 Alpha virt. eigenvalues -- -0.00898 -0.00159 0.01776 0.03455 0.04154 Alpha virt. eigenvalues -- 0.06340 0.11384 0.11641 0.12709 0.13550 Alpha virt. eigenvalues -- 0.13607 0.14837 0.18334 0.18886 0.20156 Alpha virt. eigenvalues -- 0.20268 0.20387 0.20425 0.20693 0.20974 Alpha virt. eigenvalues -- 0.21184 0.21353 0.22124 0.22391 0.22808 Alpha virt. eigenvalues -- 0.23215 0.23519 0.26753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095627 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414092 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.914002 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045961 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250360 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850353 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821081 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851015 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835789 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572406 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822722 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.652791 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.312897 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843085 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839254 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.358581 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837289 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839204 Mulliken charges: 1 1 C -0.095627 2 C -0.414092 3 C 0.085998 4 C -0.045961 5 C 0.156509 6 C -0.250360 7 H 0.149647 8 H 0.178919 9 H 0.148985 10 H 0.164211 11 O -0.572406 12 S 1.177278 13 O -0.652791 14 C -0.312897 15 H 0.156915 16 H 0.160746 17 C -0.358581 18 H 0.162711 19 H 0.160796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054020 2 C -0.235173 3 C 0.085998 4 C -0.045961 5 C 0.305494 6 C -0.086148 11 O -0.572406 12 S 1.177278 13 O -0.652791 14 C 0.004764 17 C -0.035074 APT charges: 1 1 C -0.095627 2 C -0.414092 3 C 0.085998 4 C -0.045961 5 C 0.156509 6 C -0.250360 7 H 0.149647 8 H 0.178919 9 H 0.148985 10 H 0.164211 11 O -0.572406 12 S 1.177278 13 O -0.652791 14 C -0.312897 15 H 0.156915 16 H 0.160746 17 C -0.358581 18 H 0.162711 19 H 0.160796 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054020 2 C -0.235173 3 C 0.085998 4 C -0.045961 5 C 0.305494 6 C -0.086148 11 O -0.572406 12 S 1.177278 13 O -0.652791 14 C 0.004764 17 C -0.035074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1128 Y= -1.5594 Z= 3.1388 Tot= 3.6772 N-N= 3.528562573964D+02 E-N=-6.337864689104D+02 KE=-3.453682476185D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.069 8.727 86.319 12.426 11.325 67.015 This type of calculation cannot be archived. BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 3 minutes 48.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 15:24:09 2018.